Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395575/Gau-527775.inp" -scrdir="/scratch/webmo-1704971/395575/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 527776. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------- C4H10O diethyl ether -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.51575 B2 1.41855 B3 1.41855 B4 1.51575 B5 1.09261 B6 1.09162 B7 1.09162 B8 1.10008 B9 1.10008 B10 1.10008 B11 1.10008 B12 1.09261 B13 1.09162 B14 1.09162 A1 108.86135 A2 113.24717 A3 108.86135 A4 110.30034 A5 110.65069 A6 110.65069 A7 110.61121 A8 110.61121 A9 110.61121 A10 110.61121 A11 110.30034 A12 110.65069 A13 110.65069 D1 180. D2 180. D3 180. D4 -60.02107 D5 60.02107 D6 59.35681 D7 -59.35681 D8 120.64319 D9 -120.64319 D10 180. D11 -60.02107 D12 60.02107 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 1.515754 3 8 0 1.342376 0.000000 1.974341 4 6 0 1.450855 0.000000 3.388734 5 6 0 2.918491 0.000000 3.767621 6 1 0 3.029377 0.000000 4.854587 7 1 0 3.418840 -0.884820 3.369640 8 1 0 3.418840 0.884820 3.369640 9 1 0 0.944709 0.885879 3.800082 10 1 0 0.944709 -0.885879 3.800082 11 1 0 -0.524809 0.885879 1.903009 12 1 0 -0.524809 -0.885879 1.903009 13 1 0 -1.024742 0.000000 -0.379070 14 1 0 0.510417 0.884820 -0.384983 15 1 0 0.510417 -0.884820 -0.384983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515754 0.000000 3 O 2.387466 1.418547 0.000000 4 C 3.686258 2.369184 1.418547 0.000000 5 C 4.765770 3.686258 2.387466 1.515754 0.000000 6 H 5.722250 4.508318 3.337932 2.154172 1.092607 7 H 4.881173 3.988517 2.653577 2.157831 1.091624 8 H 4.881173 3.988517 2.653577 2.157831 1.091624 9 H 4.014708 2.625911 2.067909 1.100078 2.163712 10 H 4.014708 2.625911 2.067909 1.100078 2.163712 11 H 2.163712 1.100078 2.067909 2.625911 4.014708 12 H 2.163712 1.100078 2.067909 2.625911 4.014708 13 H 1.092607 2.154172 3.337932 4.508318 5.722250 14 H 1.091624 2.157831 2.653577 3.988517 4.881173 15 H 1.091624 2.157831 2.653577 3.988517 4.881173 6 7 8 9 10 6 H 0.000000 7 H 1.771907 0.000000 8 H 1.771907 1.769640 0.000000 9 H 2.498520 3.072780 2.511295 0.000000 10 H 2.498520 2.511295 3.072780 1.771758 0.000000 11 H 4.704129 4.564948 4.207538 2.399660 2.982867 12 H 4.704129 4.207538 4.564948 2.982867 2.399660 13 H 6.620200 5.880574 5.880574 4.704129 4.704129 14 H 5.880574 5.068308 4.749328 4.207538 4.564948 15 H 5.880574 4.749328 5.068308 4.564948 4.207538 11 12 13 14 15 11 H 0.000000 12 H 1.771758 0.000000 13 H 2.498520 2.498520 0.000000 14 H 2.511295 3.072780 1.771907 0.000000 15 H 3.072780 2.511295 1.771907 1.769640 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.382885 0.410508 2 6 0 -0.000000 1.184592 -0.517719 3 8 0 0.000000 0.000000 0.262676 4 6 0 -0.000000 -1.184592 -0.517719 5 6 0 -0.000000 -2.382885 0.410508 6 1 0 -0.000000 -3.310100 -0.167473 7 1 0 0.884820 -2.374664 1.049781 8 1 0 -0.884820 -2.374664 1.049781 9 1 0 -0.885879 -1.199830 -1.169761 10 1 0 0.885879 -1.199830 -1.169761 11 1 0 -0.885879 1.199830 -1.169761 12 1 0 0.885879 1.199830 -1.169761 13 1 0 0.000000 3.310100 -0.167473 14 1 0 -0.884820 2.374664 1.049781 15 1 0 0.884820 2.374664 1.049781 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1092512 2.2273750 2.0869457 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 0.8588500000D+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 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 7 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 **** 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 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 **** 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 **** There are 74 symmetry adapted cartesian basis functions of A1 symmetry. There are 31 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 68 symmetry adapted basis functions of A1 symmetry. There are 31 symmetry adapted basis functions of A2 symmetry. There are 35 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5591688204 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 4.23D-05 NBF= 68 31 35 61 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 35 61 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=228855586. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.742144512 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12199 -10.21477 -10.21476 -10.15907 -10.15907 Alpha occ. eigenvalues -- -1.03404 -0.77841 -0.72846 -0.62202 -0.60473 Alpha occ. eigenvalues -- -0.49806 -0.49041 -0.44436 -0.43487 -0.39863 Alpha occ. eigenvalues -- -0.37717 -0.37706 -0.35887 -0.34623 -0.32217 Alpha occ. eigenvalues -- -0.26044 Alpha virt. eigenvalues -- 0.00781 0.01929 0.02561 0.03584 0.04849 Alpha virt. eigenvalues -- 0.05293 0.06060 0.06884 0.08523 0.08618 Alpha virt. eigenvalues -- 0.08757 0.10171 0.11331 0.11821 0.14322 Alpha virt. eigenvalues -- 0.15341 0.16548 0.17145 0.17541 0.18964 Alpha virt. eigenvalues -- 0.20487 0.20962 0.21400 0.21991 0.22977 Alpha virt. eigenvalues -- 0.23240 0.23384 0.25960 0.27049 0.27853 Alpha virt. eigenvalues -- 0.29591 0.30735 0.35664 0.36128 0.39431 Alpha virt. eigenvalues -- 0.40271 0.43676 0.45823 0.47381 0.48436 Alpha virt. eigenvalues -- 0.49166 0.51567 0.53505 0.55354 0.57309 Alpha virt. eigenvalues -- 0.57465 0.59076 0.59097 0.60736 0.61744 Alpha virt. eigenvalues -- 0.62666 0.63140 0.63935 0.65671 0.69875 Alpha virt. eigenvalues -- 0.71219 0.72890 0.75232 0.77044 0.81337 Alpha virt. eigenvalues -- 0.86672 0.88520 0.90194 0.92368 0.92424 Alpha virt. eigenvalues -- 0.94063 0.99131 1.00383 1.02354 1.07053 Alpha virt. eigenvalues -- 1.14985 1.15139 1.18030 1.19009 1.20319 Alpha virt. eigenvalues -- 1.21830 1.23741 1.24499 1.28321 1.32867 Alpha virt. eigenvalues -- 1.33045 1.44872 1.45844 1.46281 1.49661 Alpha virt. eigenvalues -- 1.53727 1.59418 1.61094 1.71288 1.71603 Alpha virt. eigenvalues -- 1.74165 1.74971 1.80794 1.81379 1.82980 Alpha virt. eigenvalues -- 1.92669 1.94185 1.99717 2.05268 2.13804 Alpha virt. eigenvalues -- 2.14630 2.15506 2.18055 2.21005 2.21744 Alpha virt. eigenvalues -- 2.23620 2.25145 2.29678 2.30369 2.35419 Alpha virt. eigenvalues -- 2.36252 2.36776 2.39648 2.42142 2.45251 Alpha virt. eigenvalues -- 2.47367 2.49214 2.49580 2.56972 2.66878 Alpha virt. eigenvalues -- 2.67555 2.69582 2.69724 2.74884 2.77117 Alpha virt. eigenvalues -- 2.79805 2.80141 2.82680 2.84510 3.14289 Alpha virt. eigenvalues -- 3.15070 3.20066 3.22193 3.25216 3.26835 Alpha virt. eigenvalues -- 3.32184 3.33097 3.34563 3.37117 3.40153 Alpha virt. eigenvalues -- 3.40850 3.44345 3.44945 3.46170 3.49433 Alpha virt. eigenvalues -- 3.52273 3.56379 3.57991 3.66944 3.68071 Alpha virt. eigenvalues -- 3.69787 4.01124 4.07724 4.19069 4.20375 Alpha virt. eigenvalues -- 4.23241 4.23290 4.24941 4.25459 4.49234 Alpha virt. eigenvalues -- 4.49566 5.04829 5.38050 5.77007 7.03281 Alpha virt. eigenvalues -- 7.05224 7.07907 7.35362 7.52197 23.88395 Alpha virt. eigenvalues -- 23.93713 24.00460 24.10722 49.99087 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.12199 -10.21477 -10.21476 -10.15907 -10.15907 1 1 C 1S 0.00001 0.00093 0.00088 0.39806 0.39806 2 2S -0.00002 0.00068 0.00070 0.32746 0.32748 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00008 -0.00019 -0.00026 -0.00006 -0.00010 5 2PZ -0.00001 -0.00011 -0.00020 -0.00012 -0.00018 6 3S 0.00041 0.00094 0.00042 0.01436 0.01424 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00039 0.00013 0.00063 0.00046 0.00063 9 3PZ 0.00001 -0.00028 0.00032 0.00040 0.00071 10 4S -0.00413 0.00165 0.00296 -0.00707 -0.00661 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00242 0.00211 -0.00018 0.00268 0.00162 13 4PZ 0.00038 -0.00115 0.00045 0.00062 0.00079 14 5S 0.00007 0.00716 0.00534 -0.01820 -0.01416 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00045 -0.00118 -0.00178 0.00305 0.00209 17 5PZ 0.00019 -0.00090 -0.00033 0.00218 0.00148 18 6D 0 -0.00003 -0.00003 0.00004 -0.00003 -0.00002 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00007 0.00006 0.00001 -0.00006 -0.00006 21 6D+2 0.00003 -0.00002 0.00002 0.00002 0.00003 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00014 0.00041 -0.00042 0.00022 -0.00007 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00058 -0.00111 -0.00124 -0.00094 -0.00092 26 7D+2 -0.00013 -0.00006 0.00011 0.00059 0.00064 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00002 0.39816 0.39815 -0.00093 -0.00090 29 2S -0.00010 0.32741 0.32753 -0.00086 -0.00077 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00007 -0.00034 -0.00030 0.00026 0.00033 32 2PZ -0.00000 0.00047 0.00041 0.00024 0.00023 33 3S -0.00017 0.01490 0.01371 0.00114 0.00019 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00115 -0.00065 -0.00019 -0.00042 -0.00058 36 3PZ 0.00051 -0.00102 -0.00095 -0.00043 -0.00049 37 4S 0.01107 -0.01080 -0.00857 0.00019 0.00752 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY -0.00215 0.00192 0.00100 0.00165 -0.00196 40 4PZ 0.00375 -0.00146 -0.00276 -0.00005 0.00093 41 5S -0.00067 -0.01968 -0.00688 0.01106 0.01202 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00098 0.00221 0.00046 0.00606 0.00280 44 5PZ -0.00056 -0.00218 -0.00088 0.00364 0.00234 45 6D 0 -0.00002 -0.00009 0.00011 -0.00004 0.00003 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.00004 -0.00011 -0.00003 0.00005 0.00010 48 6D+2 -0.00003 -0.00016 0.00013 -0.00011 0.00002 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00018 0.00053 -0.00056 0.00020 -0.00037 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00054 -0.00046 -0.00000 -0.00090 -0.00131 53 7D+2 -0.00067 0.00243 0.00079 0.00127 0.00047 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.55134 0.00000 -0.00004 0.00000 -0.00000 56 2S 0.46966 0.00000 -0.00013 0.00000 -0.00002 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00016 0.00000 0.00004 0.00000 59 2PZ -0.00129 0.00000 -0.00015 0.00000 0.00001 60 3S 0.01476 0.00000 0.00130 0.00000 0.00040 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00039 0.00000 -0.00020 0.00000 63 3PZ 0.00014 0.00000 -0.00005 0.00000 -0.00009 64 4S -0.01770 0.00000 -0.00119 0.00000 -0.00426 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 -0.00243 0.00000 0.00027 0.00000 67 4PZ 0.00411 0.00000 0.00170 0.00000 0.00212 68 5S -0.00181 0.00000 0.01169 0.00000 -0.00724 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00973 0.00000 0.00374 0.00000 71 5PZ 0.00180 0.00000 -0.00472 0.00000 0.00254 72 6D 0 0.00001 0.00000 0.00003 0.00000 0.00003 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 -0.00042 0.00000 -0.00004 0.00000 75 6D+2 -0.00030 0.00000 -0.00018 0.00000 0.00006 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00004 0.00000 -0.00017 0.00000 -0.00006 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00175 0.00000 0.00016 0.00000 80 7D+2 0.00103 0.00000 0.00079 0.00000 -0.00012 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 C 1S 0.00002 -0.39816 0.39815 0.00093 -0.00090 83 2S -0.00010 -0.32741 0.32753 0.00086 -0.00077 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.00007 -0.00034 0.00030 0.00026 -0.00033 86 2PZ -0.00000 -0.00047 0.00041 -0.00024 0.00023 87 3S -0.00017 -0.01490 0.01371 -0.00114 0.00019 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00115 -0.00065 0.00019 -0.00042 0.00058 90 3PZ 0.00051 0.00102 -0.00095 0.00043 -0.00049 91 4S 0.01107 0.01080 -0.00857 -0.00019 0.00752 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00215 0.00192 -0.00100 0.00165 0.00196 94 4PZ 0.00375 0.00146 -0.00276 0.00005 0.00093 95 5S -0.00067 0.01968 -0.00688 -0.01106 0.01202 96 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PY -0.00098 0.00221 -0.00046 0.00606 -0.00280 98 5PZ -0.00056 0.00218 -0.00088 -0.00364 0.00234 99 6D 0 -0.00002 0.00009 0.00011 0.00004 0.00003 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00004 -0.00011 0.00003 0.00005 -0.00010 102 6D+2 -0.00003 0.00016 0.00013 0.00011 0.00002 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 -0.00018 -0.00053 -0.00056 -0.00020 -0.00037 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00054 -0.00046 0.00000 -0.00090 0.00131 107 7D+2 -0.00067 -0.00243 0.00079 -0.00127 0.00047 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 5 C 1S 0.00001 -0.00093 0.00088 -0.39806 0.39806 110 2S -0.00002 -0.00068 0.00070 -0.32746 0.32748 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00008 -0.00019 0.00026 -0.00006 0.00010 113 2PZ -0.00001 0.00011 -0.00020 0.00012 -0.00018 114 3S 0.00041 -0.00094 0.00042 -0.01436 0.01424 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.00039 0.00013 -0.00063 0.00046 -0.00063 117 3PZ 0.00001 0.00028 0.00032 -0.00040 0.00071 118 4S -0.00413 -0.00165 0.00296 0.00707 -0.00661 119 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PY -0.00242 0.00211 0.00018 0.00268 -0.00162 121 4PZ 0.00038 0.00115 0.00045 -0.00062 0.00079 122 5S 0.00007 -0.00716 0.00534 0.01820 -0.01416 123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 5PY 0.00045 -0.00118 0.00178 0.00305 -0.00209 125 5PZ 0.00019 0.00090 -0.00033 -0.00218 0.00148 126 6D 0 -0.00003 0.00003 0.00004 0.00003 -0.00002 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 -0.00007 0.00006 -0.00001 -0.00006 0.00006 129 6D+2 0.00003 0.00002 0.00002 -0.00002 0.00003 130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 131 7D 0 0.00014 -0.00041 -0.00042 -0.00022 -0.00007 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00058 -0.00111 0.00124 -0.00094 0.00092 134 7D+2 -0.00013 0.00006 0.00011 -0.00059 0.00064 135 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 136 6 H 1S -0.00003 0.00006 -0.00006 -0.00017 0.00017 137 2S -0.00051 0.00172 -0.00128 0.00288 -0.00258 138 3S -0.00014 0.00142 0.00003 -0.00193 0.00267 139 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 4PY -0.00009 0.00033 -0.00020 0.00129 -0.00119 141 4PZ -0.00007 0.00009 -0.00024 0.00079 -0.00085 142 7 H 1S 0.00001 0.00005 -0.00003 -0.00012 0.00014 143 2S 0.00045 -0.00014 -0.00051 0.00232 -0.00261 144 3S -0.00002 0.00049 -0.00069 -0.00256 0.00295 145 4PX -0.00001 -0.00006 0.00011 -0.00122 0.00124 146 4PY -0.00008 0.00001 -0.00002 -0.00010 0.00008 147 4PZ -0.00002 0.00007 0.00008 -0.00080 0.00087 148 8 H 1S 0.00001 0.00005 -0.00003 -0.00012 0.00014 149 2S 0.00045 -0.00014 -0.00051 0.00232 -0.00261 150 3S -0.00002 0.00049 -0.00069 -0.00256 0.00295 151 4PX 0.00001 0.00006 -0.00011 0.00122 -0.00124 152 4PY -0.00008 0.00001 -0.00002 -0.00010 0.00008 153 4PZ -0.00002 0.00007 0.00008 -0.00080 0.00087 154 9 H 1S 0.00009 -0.00003 0.00011 0.00011 0.00002 155 2S -0.00087 0.00285 -0.00270 0.00059 -0.00131 156 3S 0.00056 -0.00314 0.00100 0.00030 0.00042 157 4PX -0.00003 0.00121 -0.00119 0.00010 -0.00020 158 4PY -0.00013 -0.00014 -0.00011 -0.00009 -0.00005 159 4PZ -0.00019 0.00094 -0.00085 0.00013 -0.00021 160 10 H 1S 0.00009 -0.00003 0.00011 0.00011 0.00002 161 2S -0.00087 0.00285 -0.00270 0.00059 -0.00131 162 3S 0.00056 -0.00314 0.00100 0.00030 0.00042 163 4PX 0.00003 -0.00121 0.00119 -0.00010 0.00020 164 4PY -0.00013 -0.00014 -0.00011 -0.00009 -0.00005 165 4PZ -0.00019 0.00094 -0.00085 0.00013 -0.00021 166 11 H 1S 0.00009 0.00003 0.00011 -0.00011 0.00002 167 2S -0.00087 -0.00285 -0.00270 -0.00059 -0.00131 168 3S 0.00056 0.00314 0.00100 -0.00030 0.00042 169 4PX -0.00003 -0.00121 -0.00119 -0.00010 -0.00020 170 4PY 0.00013 -0.00014 0.00011 -0.00009 0.00005 171 4PZ -0.00019 -0.00094 -0.00085 -0.00013 -0.00021 172 12 H 1S 0.00009 0.00003 0.00011 -0.00011 0.00002 173 2S -0.00087 -0.00285 -0.00270 -0.00059 -0.00131 174 3S 0.00056 0.00314 0.00100 -0.00030 0.00042 175 4PX 0.00003 0.00121 0.00119 0.00010 0.00020 176 4PY 0.00013 -0.00014 0.00011 -0.00009 0.00005 177 4PZ -0.00019 -0.00094 -0.00085 -0.00013 -0.00021 178 13 H 1S -0.00003 -0.00006 -0.00006 0.00017 0.00017 179 2S -0.00051 -0.00172 -0.00128 -0.00288 -0.00258 180 3S -0.00014 -0.00142 0.00003 0.00193 0.00267 181 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4PY 0.00009 0.00033 0.00020 0.00129 0.00119 183 4PZ -0.00007 -0.00009 -0.00024 -0.00079 -0.00085 184 14 H 1S 0.00001 -0.00005 -0.00003 0.00012 0.00014 185 2S 0.00045 0.00014 -0.00051 -0.00232 -0.00261 186 3S 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0.00002 -0.00000 0.00000 171 172 173 174 175 171 4PZ 0.00076 172 12 H 1S 0.00000 0.08402 173 2S 0.00000 0.08518 0.17454 174 3S 0.00000 0.01881 0.05997 0.05034 175 4PX 0.00000 0.00000 0.00000 0.00000 0.00099 176 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 177 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 178 13 H 1S -0.00000 -0.00000 -0.00001 -0.00022 -0.00000 179 2S -0.00000 -0.00002 -0.00024 -0.00114 -0.00000 180 3S -0.00001 -0.00016 -0.00056 -0.00098 -0.00001 181 4PX 0.00000 -0.00000 -0.00000 -0.00002 0.00000 182 4PY 0.00000 -0.00000 -0.00002 -0.00008 -0.00000 183 4PZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 184 14 H 1S -0.00000 0.00000 0.00000 0.00031 0.00000 185 2S -0.00001 0.00000 0.00010 0.00183 0.00000 186 3S -0.00008 0.00030 0.00166 0.00393 0.00002 187 4PX 0.00000 0.00000 0.00000 0.00003 -0.00000 188 4PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 189 4PZ 0.00000 0.00000 0.00000 0.00002 -0.00000 190 15 H 1S 0.00000 -0.00000 -0.00002 -0.00033 -0.00000 191 2S 0.00000 -0.00002 -0.00033 -0.00169 -0.00000 192 3S 0.00002 -0.00041 -0.00195 -0.00378 -0.00000 193 4PX -0.00000 0.00000 0.00000 0.00000 -0.00000 194 4PY 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 195 4PZ 0.00000 -0.00000 -0.00002 -0.00009 -0.00000 176 177 178 179 180 176 4PY 0.00016 177 4PZ 0.00000 0.00076 178 13 H 1S -0.00000 -0.00000 0.08294 179 2S -0.00000 -0.00000 0.08278 0.16670 180 3S -0.00002 -0.00001 0.01531 0.04741 0.02690 181 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 182 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 14 H 1S -0.00000 0.00000 -0.00001 -0.00061 -0.00211 185 2S -0.00000 0.00000 -0.00058 -0.00438 -0.00782 186 3S -0.00001 0.00002 -0.00192 -0.00721 -0.00529 187 4PX -0.00000 -0.00000 -0.00001 -0.00012 -0.00016 188 4PY 0.00000 0.00000 0.00003 0.00033 0.00014 189 4PZ 0.00000 0.00000 0.00002 0.00018 -0.00001 190 15 H 1S -0.00000 -0.00000 -0.00001 -0.00061 -0.00211 191 2S -0.00000 -0.00001 -0.00058 -0.00438 -0.00782 192 3S -0.00002 -0.00008 -0.00192 -0.00721 -0.00529 193 4PX 0.00000 0.00000 -0.00001 -0.00012 -0.00016 194 4PY 0.00000 0.00000 0.00003 0.00033 0.00014 195 4PZ 0.00000 0.00000 0.00002 0.00018 -0.00001 181 182 183 184 185 181 4PX 0.00030 182 4PY -0.00000 0.00119 183 4PZ 0.00000 -0.00000 0.00053 184 14 H 1S 0.00003 -0.00001 0.00002 0.08314 185 2S 0.00032 -0.00012 0.00020 0.08275 0.16606 186 3S 0.00014 -0.00015 0.00000 0.01466 0.04535 187 4PX 0.00000 -0.00000 0.00001 0.00000 0.00000 188 4PY 0.00000 0.00001 0.00001 0.00000 0.00000 189 4PZ 0.00002 0.00001 0.00001 0.00000 0.00000 190 15 H 1S 0.00003 -0.00001 0.00002 -0.00001 -0.00063 191 2S 0.00032 -0.00012 0.00020 -0.00063 -0.00447 192 3S 0.00014 -0.00015 0.00000 -0.00204 -0.00771 193 4PX 0.00000 -0.00000 0.00001 0.00005 0.00041 194 4PY 0.00000 0.00001 0.00001 -0.00000 -0.00000 195 4PZ 0.00002 0.00001 0.00001 -0.00000 -0.00000 186 187 188 189 190 186 3S 0.02627 187 4PX 0.00000 0.00101 188 4PY 0.00000 0.00000 0.00027 189 4PZ 0.00000 0.00000 -0.00000 0.00072 190 15 H 1S -0.00204 0.00005 0.00000 -0.00000 0.08314 191 2S -0.00771 0.00041 0.00000 -0.00000 0.08275 192 3S -0.00633 -0.00001 0.00000 -0.00000 0.01466 193 4PX -0.00001 0.00007 0.00000 -0.00000 0.00000 194 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 195 4PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 191 192 193 194 195 191 2S 0.16606 192 3S 0.04535 0.02627 193 4PX 0.00000 0.00000 0.00101 194 4PY 0.00000 0.00000 -0.00000 0.00027 195 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00072 Gross orbital populations: 1 1 1 C 1S 1.10313 2 2S 0.88549 3 2PX 0.22560 4 2PY 0.21673 5 2PZ 0.21912 6 3S 0.74626 7 3PX 0.49486 8 3PY 0.49310 9 3PZ 0.49239 10 4S 0.45015 11 4PX 0.31939 12 4PY 0.27718 13 4PZ 0.28718 14 5S 0.19213 15 5PX 0.01751 16 5PY -0.00161 17 5PZ 0.00405 18 6D 0 0.00031 19 6D+1 0.00409 20 6D-1 0.00377 21 6D+2 0.00368 22 6D-2 0.00038 23 7D 0 0.00332 24 7D+1 0.01318 25 7D-1 0.01020 26 7D+2 0.00423 27 7D-2 0.00650 28 2 C 1S 1.10338 29 2S 0.88533 30 2PX 0.23194 31 2PY 0.18913 32 2PZ 0.21097 33 3S 0.76036 34 3PX 0.50843 35 3PY 0.44163 36 3PZ 0.48111 37 4S 0.34799 38 4PX 0.26897 39 4PY 0.14026 40 4PZ 0.22547 41 5S -0.01764 42 5PX 0.01382 43 5PY -0.05693 44 5PZ -0.00798 45 6D 0 0.00143 46 6D+1 0.00600 47 6D-1 0.00668 48 6D+2 0.00602 49 6D-2 0.00230 50 7D 0 0.02020 51 7D+1 0.03265 52 7D-1 0.02303 53 7D+2 0.02287 54 7D-2 0.02772 55 3 O 1S 1.08392 56 2S 0.90903 57 2PX 0.39416 58 2PY 0.25724 59 2PZ 0.32143 60 3S 0.99295 61 3PX 0.79428 62 3PY 0.58500 63 3PZ 0.67954 64 4S 0.88537 65 4PX 0.61431 66 4PY 0.35865 67 4PZ 0.50157 68 5S 0.00207 69 5PX 0.03067 70 5PY -0.06207 71 5PZ 0.00712 72 6D 0 0.00026 73 6D+1 0.00020 74 6D-1 0.00116 75 6D+2 0.00037 76 6D-2 0.00017 77 7D 0 0.00553 78 7D+1 0.00404 79 7D-1 0.01574 80 7D+2 0.00561 81 7D-2 0.00518 82 4 C 1S 1.10338 83 2S 0.88533 84 2PX 0.23194 85 2PY 0.18913 86 2PZ 0.21097 87 3S 0.76036 88 3PX 0.50843 89 3PY 0.44163 90 3PZ 0.48111 91 4S 0.34799 92 4PX 0.26897 93 4PY 0.14026 94 4PZ 0.22547 95 5S -0.01764 96 5PX 0.01382 97 5PY -0.05693 98 5PZ -0.00798 99 6D 0 0.00143 100 6D+1 0.00600 101 6D-1 0.00668 102 6D+2 0.00602 103 6D-2 0.00230 104 7D 0 0.02020 105 7D+1 0.03265 106 7D-1 0.02303 107 7D+2 0.02287 108 7D-2 0.02772 109 5 C 1S 1.10313 110 2S 0.88549 111 2PX 0.22560 112 2PY 0.21673 113 2PZ 0.21912 114 3S 0.74626 115 3PX 0.49486 116 3PY 0.49310 117 3PZ 0.49239 118 4S 0.45015 119 4PX 0.31939 120 4PY 0.27718 121 4PZ 0.28718 122 5S 0.19213 123 5PX 0.01751 124 5PY -0.00161 125 5PZ 0.00405 126 6D 0 0.00031 127 6D+1 0.00409 128 6D-1 0.00377 129 6D+2 0.00368 130 6D-2 0.00038 131 7D 0 0.00332 132 7D+1 0.01318 133 7D-1 0.01020 134 7D+2 0.00423 135 7D-2 0.00650 136 6 H 1S 0.27916 137 2S 0.49643 138 3S 0.08290 139 4PX 0.00502 140 4PY 0.01256 141 4PZ 0.00703 142 7 H 1S 0.27956 143 2S 0.49548 144 3S 0.07846 145 4PX 0.01136 146 4PY 0.00452 147 4PZ 0.00857 148 8 H 1S 0.27956 149 2S 0.49548 150 3S 0.07846 151 4PX 0.01136 152 4PY 0.00452 153 4PZ 0.00857 154 9 H 1S 0.28287 155 2S 0.50748 156 3S 0.09520 157 4PX 0.01133 158 4PY 0.00295 159 4PZ 0.00855 160 10 H 1S 0.28287 161 2S 0.50748 162 3S 0.09520 163 4PX 0.01133 164 4PY 0.00295 165 4PZ 0.00855 166 11 H 1S 0.28287 167 2S 0.50748 168 3S 0.09520 169 4PX 0.01133 170 4PY 0.00295 171 4PZ 0.00855 172 12 H 1S 0.28287 173 2S 0.50748 174 3S 0.09520 175 4PX 0.01133 176 4PY 0.00295 177 4PZ 0.00855 178 13 H 1S 0.27916 179 2S 0.49643 180 3S 0.08290 181 4PX 0.00502 182 4PY 0.01256 183 4PZ 0.00703 184 14 H 1S 0.27956 185 2S 0.49548 186 3S 0.07846 187 4PX 0.01136 188 4PY 0.00452 189 4PZ 0.00857 190 15 H 1S 0.27956 191 2S 0.49548 192 3S 0.07846 193 4PX 0.01136 194 4PY 0.00452 195 4PZ 0.00857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117240 0.257641 -0.073093 0.011520 -0.016098 -0.000207 2 C 0.257641 4.844663 0.177073 -0.124326 0.011520 0.001075 3 O -0.073093 0.177073 8.379342 0.177073 -0.073093 0.010831 4 C 0.011520 -0.124326 0.177073 4.844663 0.257641 -0.043665 5 C -0.016098 0.011520 -0.073093 0.257641 5.117240 0.410444 6 H -0.000207 0.001075 0.010831 -0.043665 0.410444 0.569567 7 H 0.000138 -0.001648 -0.002366 -0.042569 0.421656 -0.028998 8 H 0.000138 -0.001648 -0.002366 -0.042569 0.421656 -0.028998 9 H 0.000243 -0.009040 -0.051497 0.428830 -0.039603 -0.003509 10 H 0.000243 -0.009040 -0.051497 0.428830 -0.039603 -0.003509 11 H -0.039603 0.428830 -0.051497 -0.009040 0.000243 0.000027 12 H -0.039603 0.428830 -0.051497 -0.009040 0.000243 0.000027 13 H 0.410444 -0.043665 0.010831 0.001075 -0.000207 -0.000001 14 H 0.421656 -0.042569 -0.002366 -0.001648 0.000138 0.000001 15 H 0.421656 -0.042569 -0.002366 -0.001648 0.000138 0.000001 7 8 9 10 11 12 1 C 0.000138 0.000138 0.000243 0.000243 -0.039603 -0.039603 2 C -0.001648 -0.001648 -0.009040 -0.009040 0.428830 0.428830 3 O -0.002366 -0.002366 -0.051497 -0.051497 -0.051497 -0.051497 4 C -0.042569 -0.042569 0.428830 0.428830 -0.009040 -0.009040 5 C 0.421656 0.421656 -0.039603 -0.039603 0.000243 0.000243 6 H -0.028998 -0.028998 -0.003509 -0.003509 0.000027 0.000027 7 H 0.562966 -0.030606 0.008226 -0.008800 0.000049 -0.000079 8 H -0.030606 0.562966 -0.008800 0.008226 -0.000079 0.000049 9 H 0.008226 -0.008800 0.638739 -0.064431 0.014564 -0.005321 10 H -0.008800 0.008226 -0.064431 0.638739 -0.005321 0.014564 11 H 0.000049 -0.000079 0.014564 -0.005321 0.638739 -0.064431 12 H -0.000079 0.000049 -0.005321 0.014564 -0.064431 0.638739 13 H 0.000001 0.000001 0.000027 0.000027 -0.003509 -0.003509 14 H 0.000006 -0.000012 -0.000079 0.000049 -0.008800 0.008226 15 H -0.000012 0.000006 0.000049 -0.000079 0.008226 -0.008800 13 14 15 1 C 0.410444 0.421656 0.421656 2 C -0.043665 -0.042569 -0.042569 3 O 0.010831 -0.002366 -0.002366 4 C 0.001075 -0.001648 -0.001648 5 C -0.000207 0.000138 0.000138 6 H -0.000001 0.000001 0.000001 7 H 0.000001 0.000006 -0.000012 8 H 0.000001 -0.000012 0.000006 9 H 0.000027 -0.000079 0.000049 10 H 0.000027 0.000049 -0.000079 11 H -0.003509 -0.008800 0.008226 12 H -0.003509 0.008226 -0.008800 13 H 0.569567 -0.028998 -0.028998 14 H -0.028998 0.562966 -0.030606 15 H -0.028998 -0.030606 0.562966 Mulliken charges: 1 1 C -0.472315 2 C 0.124876 3 O -0.393512 4 C 0.124876 5 C -0.472315 6 H 0.116914 7 H 0.122037 8 H 0.122037 9 H 0.091603 10 H 0.091603 11 H 0.091603 12 H 0.091603 13 H 0.116914 14 H 0.122037 15 H 0.122037 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111327 2 C 0.308083 3 O -0.393512 4 C 0.308083 5 C -0.111327 Electronic spatial extent (au): = 634.6620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.1559 Tot= 1.1559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3684 YY= -31.0004 ZZ= -34.1915 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5149 YY= 1.8530 ZZ= -1.3381 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.2365 XYY= 0.0000 XXY= -0.0000 XXZ= 0.6219 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9737 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.2236 YYYY= -708.1017 ZZZZ= -117.9734 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -130.3349 XXZZ= -27.4681 YYZZ= -137.3991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.895591688204D+02 E-N=-9.235801520417D+02 KE= 2.326986320475D+02 Symmetry A1 KE= 1.419183331617D+02 Symmetry A2 KE= 4.156030757067D+00 Symmetry B1 KE= 8.570568113982D+00 Symmetry B2 KE= 7.805370001479D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.121985 29.129417 2 (B2)--O -10.214774 15.958932 3 (A1)--O -10.214757 15.960204 4 (B2)--O -10.159075 15.954583 5 (A1)--O -10.159072 15.954843 6 (A1)--O -1.034044 2.495072 7 (B2)--O -0.778409 1.458537 8 (A1)--O -0.728458 1.493509 9 (B2)--O -0.622021 1.537974 10 (A1)--O -0.604726 1.422692 11 (B2)--O -0.498064 1.432826 12 (B1)--O -0.490411 1.071193 13 (A2)--O -0.444356 0.962119 14 (A1)--O -0.434871 1.425172 15 (A1)--O -0.398626 1.105997 16 (B1)--O -0.377170 1.146843 17 (B2)--O -0.377064 1.179706 18 (B2)--O -0.358873 1.504291 19 (A2)--O -0.346229 1.115897 20 (A1)--O -0.322168 1.972260 21 (B1)--O -0.260445 2.067248 22 (A1)--V 0.007808 0.365628 23 (B2)--V 0.019288 0.330257 24 (A1)--V 0.025610 0.305148 25 (B1)--V 0.035844 0.270311 26 (B2)--V 0.048489 0.267571 27 (A1)--V 0.052929 0.289096 28 (A2)--V 0.060600 0.250808 29 (A1)--V 0.068839 0.308763 30 (B1)--V 0.085230 0.273264 31 (B2)--V 0.086177 0.351934 32 (A1)--V 0.087571 0.577491 33 (B2)--V 0.101707 0.287034 34 (A2)--V 0.113310 0.341754 35 (A1)--V 0.118210 0.765600 36 (B2)--V 0.143219 0.449926 37 (B1)--V 0.153407 0.666708 38 (A1)--V 0.165483 0.517265 39 (A2)--V 0.171447 0.708827 40 (B1)--V 0.175411 0.811649 41 (B2)--V 0.189645 0.711908 42 (B2)--V 0.204869 0.410022 43 (A1)--V 0.209623 0.716725 44 (A2)--V 0.214000 0.804341 45 (A1)--V 0.219914 1.534128 46 (B2)--V 0.229765 1.616677 47 (A1)--V 0.232404 1.298018 48 (A1)--V 0.233841 0.766839 49 (B2)--V 0.259596 1.032333 50 (B2)--V 0.270492 1.277352 51 (B1)--V 0.278527 0.721588 52 (A1)--V 0.295913 0.838647 53 (B2)--V 0.307348 1.074327 54 (A1)--V 0.356644 0.897461 55 (B2)--V 0.361277 0.946544 56 (A2)--V 0.394307 0.850297 57 (B1)--V 0.402707 0.862720 58 (A1)--V 0.436764 0.921696 59 (A1)--V 0.458227 1.061031 60 (B2)--V 0.473812 1.110501 61 (A2)--V 0.484365 0.942449 62 (A1)--V 0.491661 1.521586 63 (B1)--V 0.515669 1.260063 64 (B2)--V 0.535047 2.316702 65 (B2)--V 0.553538 1.502884 66 (B1)--V 0.573090 1.512200 67 (A1)--V 0.574646 1.619816 68 (B2)--V 0.590761 1.183785 69 (A2)--V 0.590970 1.667123 70 (A1)--V 0.607360 1.957655 71 (B1)--V 0.617440 1.412449 72 (A2)--V 0.626665 1.647389 73 (B2)--V 0.631405 1.508022 74 (A1)--V 0.639346 1.980403 75 (B1)--V 0.656712 1.672666 76 (A1)--V 0.698754 1.646902 77 (B2)--V 0.712191 1.809924 78 (B2)--V 0.728899 1.819039 79 (A1)--V 0.752320 1.800744 80 (A2)--V 0.770438 1.479135 81 (A1)--V 0.813369 1.985955 82 (B2)--V 0.866722 1.945124 83 (B2)--V 0.885200 1.681754 84 (A1)--V 0.901937 1.667875 85 (B2)--V 0.923681 1.665345 86 (B1)--V 0.924240 1.518747 87 (A2)--V 0.940630 1.453358 88 (A1)--V 0.991309 1.827246 89 (B1)--V 1.003826 1.744972 90 (B2)--V 1.023544 1.886718 91 (A1)--V 1.070533 1.904421 92 (B1)--V 1.149850 2.324928 93 (A2)--V 1.151394 1.728228 94 (A1)--V 1.180300 2.187316 95 (B2)--V 1.190089 1.948853 96 (A2)--V 1.203189 1.893162 97 (B2)--V 1.218296 1.908039 98 (A1)--V 1.237414 2.401888 99 (B1)--V 1.244987 1.992377 100 (A1)--V 1.283208 2.433430 101 (A1)--V 1.328674 2.387090 102 (B2)--V 1.330453 2.320955 103 (B2)--V 1.448720 2.812128 104 (A2)--V 1.458437 2.090471 105 (B1)--V 1.462814 2.098770 106 (B2)--V 1.496612 2.527749 107 (A2)--V 1.537270 2.244680 108 (A1)--V 1.594175 3.588708 109 (B1)--V 1.610937 2.434664 110 (B1)--V 1.712880 2.469584 111 (A2)--V 1.716026 2.425775 112 (A1)--V 1.741652 2.560628 113 (B1)--V 1.749708 2.445186 114 (B2)--V 1.807936 2.573742 115 (A2)--V 1.813792 2.735801 116 (A1)--V 1.829802 2.705621 117 (A1)--V 1.926689 2.824886 118 (B2)--V 1.941849 2.784486 119 (A1)--V 1.997167 2.734871 120 (B2)--V 2.052681 2.912423 121 (A2)--V 2.138040 3.705413 122 (B1)--V 2.146300 3.822709 123 (A1)--V 2.155062 4.022743 124 (B2)--V 2.180553 3.084728 125 (A2)--V 2.210055 3.970326 126 (B1)--V 2.217440 4.097136 127 (B2)--V 2.236201 3.995240 128 (A1)--V 2.251455 4.173888 129 (A1)--V 2.296782 4.281040 130 (B2)--V 2.303689 3.772882 131 (B2)--V 2.354190 4.221028 132 (A1)--V 2.362515 4.216906 133 (B1)--V 2.367761 3.167777 134 (A2)--V 2.396476 3.282987 135 (A1)--V 2.421424 3.428486 136 (A1)--V 2.452512 3.277886 137 (B1)--V 2.473669 3.236237 138 (B2)--V 2.492143 3.462964 139 (A2)--V 2.495802 3.246600 140 (B2)--V 2.569721 4.247340 141 (A1)--V 2.668779 3.964923 142 (B1)--V 2.675549 4.031909 143 (B2)--V 2.695822 4.045830 144 (A2)--V 2.697239 4.088766 145 (A2)--V 2.748840 4.243038 146 (A1)--V 2.771174 4.259293 147 (B1)--V 2.798048 4.121135 148 (B2)--V 2.801412 4.305487 149 (A1)--V 2.826801 4.934284 150 (B2)--V 2.845097 5.205241 151 (A1)--V 3.142885 5.838048 152 (B1)--V 3.150704 5.413001 153 (B2)--V 3.200655 6.063713 154 (A1)--V 3.221926 6.102406 155 (A2)--V 3.252157 5.916708 156 (B1)--V 3.268354 5.917080 157 (A2)--V 3.321839 5.846936 158 (B2)--V 3.330973 5.745792 159 (B2)--V 3.345627 5.745636 160 (A1)--V 3.371170 5.212559 161 (B1)--V 3.401527 5.276661 162 (A1)--V 3.408502 5.300049 163 (A2)--V 3.443454 5.098246 164 (B1)--V 3.449449 5.382242 165 (B2)--V 3.461696 5.257968 166 (A1)--V 3.494332 5.701451 167 (A1)--V 3.522725 5.637234 168 (B2)--V 3.563788 6.112676 169 (B2)--V 3.579913 6.034104 170 (A1)--V 3.669443 6.170886 171 (A2)--V 3.680705 5.397799 172 (B2)--V 3.697867 5.893274 173 (A1)--V 4.011235 6.880011 174 (B2)--V 4.077237 6.090839 175 (A2)--V 4.190693 6.143489 176 (B1)--V 4.203750 6.187479 177 (A1)--V 4.232409 6.318421 178 (B1)--V 4.232901 6.358530 179 (B2)--V 4.249413 6.358340 180 (A2)--V 4.254590 6.377713 181 (A1)--V 4.492342 7.219000 182 (B2)--V 4.495662 7.091959 183 (B1)--V 5.048289 11.796462 184 (A1)--V 5.380498 11.681249 185 (B2)--V 5.770071 12.054277 186 (A1)--V 7.032807 10.429379 187 (A2)--V 7.052244 10.453476 188 (B1)--V 7.079073 10.453469 189 (A1)--V 7.353616 10.787016 190 (B2)--V 7.521975 10.967799 191 (A1)--V 23.883946 60.307642 192 (B2)--V 23.937130 60.321416 193 (A1)--V 24.004600 60.392553 194 (B2)--V 24.107225 60.444257 195 (A1)--V 49.990875 123.704412 Total kinetic energy from orbitals= 2.326986320475D+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: C4H10O diethyl ether Storage needed: 114975 in NPA, 152937 in NBO (********** available) GSVD: LWork= 14271 too small for GESVD, short by 32274 words or 32274 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99936 -10.01881 2 C 1 S Val( 2S) 1.09524 -0.25500 3 C 1 S Ryd( 4S) 0.00108 0.78718 4 C 1 S Ryd( 3S) 0.00021 0.76303 5 C 1 S Ryd( 5S) 0.00000 23.25319 6 C 1 px Val( 2p) 1.21161 -0.08951 7 C 1 px Ryd( 4p) 0.00083 0.55640 8 C 1 px Ryd( 3p) 0.00006 0.21695 9 C 1 px Ryd( 5p) 0.00002 3.15993 10 C 1 py Val( 2p) 1.11406 -0.08905 11 C 1 py Ryd( 4p) 0.00177 0.62878 12 C 1 py Ryd( 3p) 0.00017 0.26046 13 C 1 py Ryd( 5p) 0.00007 3.12511 14 C 1 pz Val( 2p) 1.15448 -0.08764 15 C 1 pz Ryd( 4p) 0.00132 0.57658 16 C 1 pz Ryd( 3p) 0.00012 0.21233 17 C 1 pz Ryd( 5p) 0.00007 3.16111 18 C 1 dxy Ryd( 3d) 0.00008 1.61357 19 C 1 dxy Ryd( 4d) 0.00005 2.63499 20 C 1 dxz Ryd( 3d) 0.00158 1.91354 21 C 1 dxz Ryd( 4d) 0.00002 2.96939 22 C 1 dyz Ryd( 3d) 0.00162 2.04461 23 C 1 dyz Ryd( 4d) 0.00006 3.03603 24 C 1 dx2y2 Ryd( 3d) 0.00150 1.96874 25 C 1 dx2y2 Ryd( 4d) 0.00006 3.01791 26 C 1 dz2 Ryd( 3d) 0.00004 1.60842 27 C 1 dz2 Ryd( 4d) 0.00005 2.63198 28 C 2 S Cor( 1S) 1.99927 -10.08933 29 C 2 S Val( 2S) 1.00860 -0.23804 30 C 2 S Ryd( 3S) 0.00447 0.95046 31 C 2 S Ryd( 4S) 0.00023 1.44243 32 C 2 S Ryd( 5S) 0.00000 22.56641 33 C 2 px Val( 2p) 1.16719 -0.08829 34 C 2 px Ryd( 4p) 0.00134 0.74186 35 C 2 px Ryd( 3p) 0.00104 0.45769 36 C 2 px Ryd( 5p) 0.00008 2.76522 37 C 2 py Val( 2p) 0.81385 -0.06593 38 C 2 py Ryd( 4p) 0.00121 0.92056 39 C 2 py Ryd( 3p) 0.00058 0.37476 40 C 2 py Ryd( 5p) 0.00023 2.65051 41 C 2 pz Val( 2p) 1.00751 -0.08352 42 C 2 pz Ryd( 4p) 0.00227 0.71424 43 C 2 pz Ryd( 3p) 0.00036 0.43815 44 C 2 pz Ryd( 5p) 0.00021 2.75154 45 C 2 dxy Ryd( 3d) 0.00093 1.71912 46 C 2 dxy Ryd( 4d) 0.00013 2.54653 47 C 2 dxz Ryd( 3d) 0.00156 2.00878 48 C 2 dxz Ryd( 4d) 0.00010 2.93863 49 C 2 dyz Ryd( 3d) 0.00185 2.18152 50 C 2 dyz Ryd( 4d) 0.00022 3.16338 51 C 2 dx2y2 Ryd( 3d) 0.00228 2.07114 52 C 2 dx2y2 Ryd( 4d) 0.00006 3.09631 53 C 2 dz2 Ryd( 3d) 0.00042 1.82794 54 C 2 dz2 Ryd( 4d) 0.00019 2.79174 55 O 3 S Cor( 1S) 1.99975 -18.92267 56 O 3 S Val( 2S) 1.62501 -0.85386 57 O 3 S Ryd( 3S) 0.01161 0.68779 58 O 3 S Ryd( 4S) 0.00004 2.70540 59 O 3 S Ryd( 5S) 0.00000 48.69307 60 O 3 px Val( 2p) 1.91813 -0.28735 61 O 3 px Ryd( 3p) 0.00408 0.69263 62 O 3 px Ryd( 4p) 0.00045 0.82570 63 O 3 px Ryd( 5p) 0.00001 4.89554 64 O 3 py Val( 2p) 1.35531 -0.27666 65 O 3 py Ryd( 4p) 0.00287 1.20862 66 O 3 py Ryd( 3p) 0.00093 1.14179 67 O 3 py Ryd( 5p) 0.00001 4.76848 68 O 3 pz Val( 2p) 1.69470 -0.30339 69 O 3 pz Ryd( 3p) 0.00205 0.79298 70 O 3 pz Ryd( 4p) 0.00035 0.87890 71 O 3 pz Ryd( 5p) 0.00006 4.91332 72 O 3 dxy Ryd( 3d) 0.00021 2.27849 73 O 3 dxy Ryd( 4d) 0.00000 6.79591 74 O 3 dxz Ryd( 3d) 0.00084 2.27729 75 O 3 dxz Ryd( 4d) 0.00001 6.77494 76 O 3 dyz Ryd( 3d) 0.00118 2.77929 77 O 3 dyz Ryd( 4d) 0.00004 7.45365 78 O 3 dx2y2 Ryd( 3d) 0.00068 2.49558 79 O 3 dx2y2 Ryd( 4d) 0.00005 7.03549 80 O 3 dz2 Ryd( 3d) 0.00090 2.31805 81 O 3 dz2 Ryd( 4d) 0.00002 6.87954 82 C 4 S Cor( 1S) 1.99927 -10.08933 83 C 4 S Val( 2S) 1.00860 -0.23804 84 C 4 S Ryd( 3S) 0.00447 0.95046 85 C 4 S Ryd( 4S) 0.00023 1.44243 86 C 4 S Ryd( 5S) 0.00000 22.56641 87 C 4 px Val( 2p) 1.16719 -0.08829 88 C 4 px Ryd( 4p) 0.00134 0.74186 89 C 4 px Ryd( 3p) 0.00104 0.45769 90 C 4 px Ryd( 5p) 0.00008 2.76522 91 C 4 py Val( 2p) 0.81385 -0.06593 92 C 4 py Ryd( 4p) 0.00121 0.92056 93 C 4 py Ryd( 3p) 0.00058 0.37476 94 C 4 py Ryd( 5p) 0.00023 2.65051 95 C 4 pz Val( 2p) 1.00751 -0.08352 96 C 4 pz Ryd( 4p) 0.00227 0.71424 97 C 4 pz Ryd( 3p) 0.00036 0.43815 98 C 4 pz Ryd( 5p) 0.00021 2.75154 99 C 4 dxy Ryd( 3d) 0.00093 1.71912 100 C 4 dxy Ryd( 4d) 0.00013 2.54653 101 C 4 dxz Ryd( 3d) 0.00156 2.00878 102 C 4 dxz Ryd( 4d) 0.00010 2.93863 103 C 4 dyz Ryd( 3d) 0.00185 2.18152 104 C 4 dyz Ryd( 4d) 0.00022 3.16338 105 C 4 dx2y2 Ryd( 3d) 0.00228 2.07114 106 C 4 dx2y2 Ryd( 4d) 0.00006 3.09631 107 C 4 dz2 Ryd( 3d) 0.00042 1.82794 108 C 4 dz2 Ryd( 4d) 0.00019 2.79174 109 C 5 S Cor( 1S) 1.99936 -10.01881 110 C 5 S Val( 2S) 1.09524 -0.25500 111 C 5 S Ryd( 4S) 0.00108 0.78718 112 C 5 S Ryd( 3S) 0.00021 0.76303 113 C 5 S Ryd( 5S) 0.00000 23.25319 114 C 5 px Val( 2p) 1.21161 -0.08951 115 C 5 px Ryd( 4p) 0.00083 0.55640 116 C 5 px Ryd( 3p) 0.00006 0.21695 117 C 5 px Ryd( 5p) 0.00002 3.15993 118 C 5 py Val( 2p) 1.11406 -0.08905 119 C 5 py Ryd( 4p) 0.00177 0.62878 120 C 5 py Ryd( 3p) 0.00017 0.26046 121 C 5 py Ryd( 5p) 0.00007 3.12511 122 C 5 pz Val( 2p) 1.15448 -0.08764 123 C 5 pz Ryd( 4p) 0.00132 0.57658 124 C 5 pz Ryd( 3p) 0.00012 0.21233 125 C 5 pz Ryd( 5p) 0.00007 3.16111 126 C 5 dxy Ryd( 3d) 0.00008 1.61357 127 C 5 dxy Ryd( 4d) 0.00005 2.63499 128 C 5 dxz Ryd( 3d) 0.00158 1.91354 129 C 5 dxz Ryd( 4d) 0.00002 2.96939 130 C 5 dyz Ryd( 3d) 0.00162 2.04461 131 C 5 dyz Ryd( 4d) 0.00006 3.03603 132 C 5 dx2y2 Ryd( 3d) 0.00150 1.96874 133 C 5 dx2y2 Ryd( 4d) 0.00006 3.01791 134 C 5 dz2 Ryd( 3d) 0.00004 1.60842 135 C 5 dz2 Ryd( 4d) 0.00005 2.63198 136 H 6 S Val( 1S) 0.79908 0.02918 137 H 6 S Ryd( 2S) 0.00057 0.69241 138 H 6 S Ryd( 3S) 0.00010 2.07017 139 H 6 px Ryd( 2p) 0.00010 1.94423 140 H 6 py Ryd( 2p) 0.00026 2.65012 141 H 6 pz Ryd( 2p) 0.00013 2.23756 142 H 7 S Val( 1S) 0.79594 0.03971 143 H 7 S Ryd( 2S) 0.00119 0.93499 144 H 7 S Ryd( 3S) 0.00017 1.83912 145 H 7 px Ryd( 2p) 0.00020 2.51546 146 H 7 py Ryd( 2p) 0.00012 2.05263 147 H 7 pz Ryd( 2p) 0.00017 2.28471 148 H 8 S Val( 1S) 0.79594 0.03971 149 H 8 S Ryd( 2S) 0.00119 0.93499 150 H 8 S Ryd( 3S) 0.00017 1.83912 151 H 8 px Ryd( 2p) 0.00020 2.51546 152 H 8 py Ryd( 2p) 0.00012 2.05263 153 H 8 pz Ryd( 2p) 0.00017 2.28471 154 H 9 S Val( 1S) 0.84355 0.01150 155 H 9 S Ryd( 2S) 0.00207 0.63645 156 H 9 S Ryd( 3S) 0.00021 2.20812 157 H 9 px Ryd( 2p) 0.00023 2.52835 158 H 9 py Ryd( 2p) 0.00011 2.14904 159 H 9 pz Ryd( 2p) 0.00023 2.38662 160 H 10 S Val( 1S) 0.84355 0.01150 161 H 10 S Ryd( 2S) 0.00207 0.63645 162 H 10 S Ryd( 3S) 0.00021 2.20812 163 H 10 px Ryd( 2p) 0.00023 2.52835 164 H 10 py Ryd( 2p) 0.00011 2.14904 165 H 10 pz Ryd( 2p) 0.00023 2.38662 166 H 11 S Val( 1S) 0.84355 0.01150 167 H 11 S Ryd( 2S) 0.00207 0.63645 168 H 11 S Ryd( 3S) 0.00021 2.20812 169 H 11 px Ryd( 2p) 0.00023 2.52835 170 H 11 py Ryd( 2p) 0.00011 2.14904 171 H 11 pz Ryd( 2p) 0.00023 2.38662 172 H 12 S Val( 1S) 0.84355 0.01150 173 H 12 S Ryd( 2S) 0.00207 0.63645 174 H 12 S Ryd( 3S) 0.00021 2.20812 175 H 12 px Ryd( 2p) 0.00023 2.52835 176 H 12 py Ryd( 2p) 0.00011 2.14904 177 H 12 pz Ryd( 2p) 0.00023 2.38662 178 H 13 S Val( 1S) 0.79908 0.02918 179 H 13 S Ryd( 2S) 0.00057 0.69241 180 H 13 S Ryd( 3S) 0.00010 2.07017 181 H 13 px Ryd( 2p) 0.00010 1.94423 182 H 13 py Ryd( 2p) 0.00026 2.65012 183 H 13 pz Ryd( 2p) 0.00013 2.23756 184 H 14 S Val( 1S) 0.79594 0.03971 185 H 14 S Ryd( 2S) 0.00119 0.93499 186 H 14 S Ryd( 3S) 0.00017 1.83912 187 H 14 px Ryd( 2p) 0.00020 2.51546 188 H 14 py Ryd( 2p) 0.00012 2.05263 189 H 14 pz Ryd( 2p) 0.00017 2.28471 190 H 15 S Val( 1S) 0.79594 0.03971 191 H 15 S Ryd( 2S) 0.00119 0.93499 192 H 15 S Ryd( 3S) 0.00017 1.83912 193 H 15 px Ryd( 2p) 0.00020 2.51546 194 H 15 py Ryd( 2p) 0.00012 2.05263 195 H 15 pz Ryd( 2p) 0.00017 2.28471 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58554 1.99936 4.57540 0.01079 6.58554 C 2 -0.01619 1.99927 3.99716 0.01976 6.01619 O 3 -0.61930 1.99975 6.59316 0.02639 8.61930 C 4 -0.01619 1.99927 3.99716 0.01976 6.01619 C 5 -0.58554 1.99936 4.57540 0.01079 6.58554 H 6 0.19977 0.00000 0.79908 0.00116 0.80023 H 7 0.20220 0.00000 0.79594 0.00186 0.79780 H 8 0.20220 0.00000 0.79594 0.00186 0.79780 H 9 0.15361 0.00000 0.84355 0.00284 0.84639 H 10 0.15361 0.00000 0.84355 0.00284 0.84639 H 11 0.15361 0.00000 0.84355 0.00284 0.84639 H 12 0.15361 0.00000 0.84355 0.00284 0.84639 H 13 0.19977 0.00000 0.79908 0.00116 0.80023 H 14 0.20220 0.00000 0.79594 0.00186 0.79780 H 15 0.20220 0.00000 0.79594 0.00186 0.79780 ======================================================================= * Total * 0.00000 9.99702 31.89438 0.10860 42.00000 Natural Population -------------------------------------------------------- Core 9.99702 ( 99.9702% of 10) Valence 31.89438 ( 99.6699% of 32) Natural Minimal Basis 41.89140 ( 99.7414% of 42) Natural Rydberg Basis 0.10860 ( 0.2586% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.48) C 2 [core]2S( 1.01)2p( 2.99)3d( 0.01) O 3 [core]2S( 1.63)2p( 4.97)3S( 0.01)3p( 0.01) C 4 [core]2S( 1.01)2p( 2.99)3d( 0.01) C 5 [core]2S( 1.10)2p( 3.48) H 6 1S( 0.80) H 7 1S( 0.80) H 8 1S( 0.80) H 9 1S( 0.84) H 10 1S( 0.84) H 11 1S( 0.84) H 12 1S( 0.84) H 13 1S( 0.80) H 14 1S( 0.80) H 15 1S( 0.80) 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 41.71090 0.28910 5 14 0 2 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99701 ( 99.970% of 10) Valence Lewis 31.71388 ( 99.106% of 32) ================== ============================ Total Lewis 41.71090 ( 99.312% of 42) ----------------------------------------------------- Valence non-Lewis 0.22504 ( 0.536% of 42) Rydberg non-Lewis 0.06407 ( 0.153% of 42) ================== ============================ Total non-Lewis 0.28910 ( 0.688% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99046) BD ( 1) C 1 - C 2 ( 49.63%) 0.7045* C 1 s( 29.27%)p 2.41( 70.62%)d 0.00( 0.11%) 0.0003 0.5404 -0.0249 0.0019 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.6621 0.0118 -0.0099 0.0007 -0.5171 0.0110 -0.0090 -0.0008 0.0000 -0.0000 -0.0000 0.0000 0.0273 -0.0027 -0.0193 0.0029 0.0021 -0.0009 ( 50.37%) 0.7097* C 2 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.07%) -0.0000 0.5517 -0.0327 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.6566 -0.0031 -0.0138 0.0005 0.5124 0.0027 -0.0040 0.0034 0.0000 -0.0000 -0.0000 -0.0000 0.0248 -0.0008 -0.0101 -0.0011 0.0036 0.0007 2. (1.98397) BD ( 1) C 1 - H 13 ( 59.83%) 0.7735* C 1 s( 23.24%)p 3.30( 76.66%)d 0.00( 0.10%) -0.0001 0.4820 0.0081 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.7479 -0.0044 -0.0053 -0.0014 -0.4550 -0.0130 0.0011 -0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0248 -0.0016 -0.0185 -0.0003 0.0024 -0.0026 ( 40.17%) 0.6338* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0000 0.0001 0.0000 -0.0155 0.0068 3. (1.98794) BD ( 1) C 1 - H 14 ( 60.22%) 0.7760* C 1 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.09%) -0.0000 -0.4875 -0.0073 0.0005 0.0001 0.7066 0.0097 -0.0022 0.0012 0.0027 0.0079 0.0033 -0.0013 -0.5117 0.0033 0.0013 0.0003 -0.0021 0.0008 0.0247 0.0016 0.0003 0.0017 -0.0171 -0.0018 0.0024 -0.0013 ( 39.78%) 0.6307* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0017 0.0000 -0.0126 0.0005 0.0102 4. (1.98794) BD ( 1) C 1 - H 15 ( 60.22%) 0.7760* C 1 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.09%) 0.0000 0.4875 0.0073 -0.0005 -0.0001 0.7066 0.0097 -0.0022 0.0012 -0.0027 -0.0079 -0.0033 0.0013 0.5117 -0.0033 -0.0013 -0.0003 -0.0021 0.0008 0.0247 0.0016 -0.0003 -0.0017 0.0171 0.0018 -0.0024 0.0013 ( 39.78%) 0.6307* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0017 -0.0000 -0.0126 -0.0005 -0.0102 5. (1.98961) BD ( 1) C 2 - O 3 ( 32.15%) 0.5670* C 2 s( 21.41%)p 3.66( 78.34%)d 0.01( 0.25%) 0.0001 0.4614 -0.0336 0.0023 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.7515 0.0210 0.0123 0.0002 0.4657 -0.0355 0.0015 -0.0017 -0.0000 0.0000 0.0000 0.0000 -0.0333 -0.0121 -0.0339 -0.0013 -0.0090 0.0058 ( 67.85%) 0.8237* O 3 s( 28.30%)p 2.53( 71.63%)d 0.00( 0.06%) -0.0001 0.5310 -0.0336 0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 0.7065 -0.0204 -0.0086 0.0013 -0.4655 -0.0040 0.0039 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0036 -0.0127 0.0008 0.0092 -0.0008 6. (1.98594) BD ( 1) C 2 - H 11 ( 58.40%) 0.7642* C 2 s( 24.16%)p 3.13( 75.73%)d 0.00( 0.11%) -0.0000 0.4910 0.0242 -0.0000 0.0002 -0.7065 -0.0108 -0.0090 -0.0005 -0.0151 -0.0050 0.0035 0.0014 -0.5075 -0.0048 -0.0051 -0.0005 -0.0007 0.0004 0.0243 0.0022 0.0052 -0.0041 0.0214 -0.0006 0.0013 -0.0015 ( 41.60%) 0.6450* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0060 -0.0004 0.0137 -0.0002 0.0124 7. (1.98594) BD ( 1) C 2 - H 12 ( 58.40%) 0.7642* C 2 s( 24.16%)p 3.13( 75.73%)d 0.00( 0.11%) -0.0000 0.4910 0.0242 -0.0000 0.0002 0.7065 0.0108 0.0090 0.0005 -0.0151 -0.0050 0.0035 0.0014 -0.5075 -0.0048 -0.0051 -0.0005 0.0007 -0.0004 -0.0243 -0.0022 0.0052 -0.0041 0.0214 -0.0006 0.0013 -0.0015 ( 41.60%) 0.6450* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0060 -0.0004 -0.0137 -0.0002 0.0124 8. (1.98961) BD ( 1) O 3 - C 4 ( 67.85%) 0.8237* O 3 s( 28.30%)p 2.53( 71.63%)d 0.00( 0.06%) -0.0001 0.5310 -0.0336 0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7065 0.0204 0.0086 -0.0013 -0.4655 -0.0040 0.0039 0.0029 0.0000 0.0000 0.0000 0.0000 0.0193 0.0036 -0.0127 0.0008 0.0092 -0.0008 ( 32.15%) 0.5670* C 4 s( 21.41%)p 3.66( 78.34%)d 0.01( 0.25%) 0.0001 0.4614 -0.0336 0.0023 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.7515 -0.0210 -0.0123 -0.0002 0.4657 -0.0355 0.0015 -0.0017 0.0000 -0.0000 0.0000 0.0000 0.0333 0.0121 -0.0339 -0.0013 -0.0090 0.0058 9. (1.99046) BD ( 1) C 4 - C 5 ( 50.37%) 0.7097* C 4 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.07%) -0.0000 0.5517 -0.0327 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 -0.6566 0.0031 0.0138 -0.0005 0.5124 0.0027 -0.0040 0.0034 -0.0000 0.0000 -0.0000 -0.0000 -0.0248 0.0008 -0.0101 -0.0011 0.0036 0.0007 ( 49.63%) 0.7045* C 5 s( 29.27%)p 2.41( 70.62%)d 0.00( 0.11%) 0.0003 0.5404 -0.0249 0.0019 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.6621 -0.0118 0.0099 -0.0007 -0.5171 0.0110 -0.0090 -0.0008 -0.0000 0.0000 -0.0000 0.0000 -0.0273 0.0027 -0.0193 0.0029 0.0021 -0.0009 10. (1.98594) BD ( 1) C 4 - H 9 ( 58.40%) 0.7642* C 4 s( 24.16%)p 3.13( 75.73%)d 0.00( 0.11%) -0.0000 0.4910 0.0242 -0.0000 0.0002 -0.7065 -0.0108 -0.0090 -0.0005 0.0151 0.0050 -0.0035 -0.0014 -0.5075 -0.0048 -0.0051 -0.0005 0.0007 -0.0004 0.0243 0.0022 -0.0052 0.0041 0.0214 -0.0006 0.0013 -0.0015 ( 41.60%) 0.6450* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0060 -0.0004 0.0137 0.0002 0.0124 11. (1.98594) BD ( 1) C 4 - H 10 ( 58.40%) 0.7642* C 4 s( 24.16%)p 3.13( 75.73%)d 0.00( 0.11%) -0.0000 0.4910 0.0242 -0.0000 0.0002 0.7065 0.0108 0.0090 0.0005 0.0151 0.0050 -0.0035 -0.0014 -0.5075 -0.0048 -0.0051 -0.0005 -0.0007 0.0004 -0.0243 -0.0022 -0.0052 0.0041 0.0214 -0.0006 0.0013 -0.0015 ( 41.60%) 0.6450* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0060 -0.0004 -0.0137 0.0002 0.0124 12. (1.98397) BD ( 1) C 5 - H 6 ( 59.83%) 0.7735* C 5 s( 23.24%)p 3.30( 76.66%)d 0.00( 0.10%) 0.0001 -0.4820 -0.0081 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.7479 -0.0044 -0.0053 -0.0014 0.4550 0.0130 -0.0011 0.0004 0.0000 -0.0000 0.0000 -0.0000 -0.0248 -0.0016 0.0185 0.0003 -0.0024 0.0026 ( 40.17%) 0.6338* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0000 -0.0001 0.0000 -0.0155 -0.0068 13. (1.98794) BD ( 1) C 5 - H 7 ( 60.22%) 0.7760* C 5 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.09%) 0.0000 0.4875 0.0073 -0.0005 -0.0001 0.7066 0.0097 -0.0022 0.0012 0.0027 0.0079 0.0033 -0.0013 0.5117 -0.0033 -0.0013 -0.0003 0.0021 -0.0008 0.0247 0.0016 0.0003 0.0017 0.0171 0.0018 -0.0024 0.0013 ( 39.78%) 0.6307* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0017 -0.0000 -0.0126 0.0005 -0.0102 14. (1.98794) BD ( 1) C 5 - H 8 ( 60.22%) 0.7760* C 5 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.09%) -0.0000 -0.4875 -0.0073 0.0005 0.0001 0.7066 0.0097 -0.0022 0.0012 -0.0027 -0.0079 -0.0033 0.0013 -0.5117 0.0033 0.0013 0.0003 0.0021 -0.0008 0.0247 0.0016 -0.0003 -0.0017 -0.0171 -0.0018 0.0024 -0.0013 ( 39.78%) 0.6307* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0017 0.0000 -0.0126 -0.0005 0.0102 15. (1.99936) CR ( 1) C 1 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 16. (1.99927) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -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 17. (1.99975) CR ( 1) O 3 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 18. (1.99927) 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 19. (1.99936) CR ( 1) C 5 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 20. (1.97060) LP ( 1) O 3 s( 43.71%)p 1.29( 56.26%)d 0.00( 0.03%) -0.0000 0.6601 0.0372 -0.0019 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7500 0.0041 0.0006 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0065 0.0032 -0.0168 0.0016 21. (1.91967) LP ( 2) O 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0163 0.0114 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0199 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00249) RY*( 1) C 1 s( 6.71%)p13.39( 89.83%)d 0.52( 3.46%) -0.0000 0.0005 0.2589 -0.0061 -0.0009 -0.0000 -0.0000 0.0000 -0.0000 -0.0068 -0.7570 -0.0190 0.0403 -0.0132 0.5586 0.0943 0.0456 0.0000 -0.0000 -0.0000 -0.0000 -0.0514 0.0792 0.0187 0.1214 0.0237 0.1003 23. (0.00078) RY*( 2) C 1 s( 0.00%)p 1.00( 82.40%)d 0.21( 17.60%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0232 0.8999 0.0299 0.1128 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.2358 0.0747 0.3206 0.1096 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 24. (0.00046) RY*( 3) C 1 s( 33.82%)p 1.75( 59.06%)d 0.21( 7.13%) -0.0000 -0.0038 0.4714 0.3403 -0.0096 -0.0000 -0.0000 0.0000 -0.0000 -0.0136 -0.2086 -0.1565 0.3251 -0.0132 -0.5402 0.0867 0.3423 0.0000 -0.0000 -0.0000 -0.0000 0.2077 -0.1389 0.0457 -0.0154 -0.0368 0.0721 25. (0.00026) RY*( 4) C 1 s( 52.45%)p 0.85( 44.44%)d 0.06( 3.10%) 0.0000 0.0031 -0.0764 0.7202 0.0015 -0.0000 -0.0000 0.0000 -0.0000 0.0162 0.3755 -0.0208 0.1269 0.0085 0.4693 0.1788 0.1854 0.0000 -0.0000 -0.0000 -0.0000 0.0632 0.0655 -0.0025 0.0693 0.1321 0.0226 26. (0.00019) RY*( 5) C 1 s( 0.00%)p 1.00( 18.49%)d 4.41( 81.51%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0206 -0.2009 0.3577 0.1271 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.3625 0.5043 0.6528 -0.0570 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 27. (0.00013) RY*( 6) C 1 s( 10.24%)p 1.07( 10.98%)d 7.70( 78.78%) -0.0000 0.0018 -0.1242 0.2946 0.0137 -0.0000 -0.0000 0.0000 -0.0000 -0.0338 -0.1894 0.0462 0.0538 -0.0015 -0.2591 -0.0020 -0.0255 0.0000 -0.0000 -0.0000 -0.0000 -0.8080 0.2810 -0.0253 -0.1119 0.1140 -0.1724 28. (0.00003) RY*( 7) C 1 s( 0.00%)p 1.00( 64.97%)d 0.54( 35.03%) 29. (0.00001) RY*( 8) C 1 s( 0.67%)p99.99( 97.80%)d 2.26( 1.52%) 30. (0.00001) RY*( 9) C 1 s( 8.46%)p10.76( 91.06%)d 0.06( 0.48%) 31. (0.00001) RY*(10) C 1 s( 3.42%)p 0.12( 0.40%)d28.14( 96.18%) 32. (0.00002) RY*(11) C 1 s( 4.62%)p 2.00( 9.25%)d18.63( 86.13%) 33. (0.00000) RY*(12) C 1 s( 31.19%)p 1.76( 54.89%)d 0.45( 13.92%) 34. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 12.37%)d 7.08( 87.63%) 35. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 2.24%)d43.68( 97.76%) 36. (0.00000) RY*(15) C 1 s( 42.88%)p 1.08( 46.10%)d 0.26( 11.01%) 37. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 26.53%)d 2.77( 73.47%) 38. (0.00000) RY*(17) C 1 s( 97.93%)p 0.00( 0.16%)d 0.02( 1.92%) 39. (0.00000) RY*(18) C 1 s( 1.54%)p 0.77( 1.19%)d63.30( 97.27%) 40. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 41. (0.00000) RY*(20) C 1 s( 0.14%)p15.76( 2.22%)d99.99( 97.64%) 42. (0.00000) RY*(21) C 1 s( 3.30%)p27.66( 91.33%)d 1.63( 5.37%) 43. (0.00000) RY*(22) C 1 s( 2.57%)p 0.63( 1.62%)d37.28( 95.81%) 44. (0.00320) RY*( 1) C 2 s( 50.07%)p 0.45( 22.56%)d 0.55( 27.37%) 0.0000 0.0086 0.7072 0.0183 -0.0111 -0.0000 -0.0000 -0.0000 -0.0000 -0.0130 -0.3825 0.0169 0.0519 0.0633 0.0659 -0.2122 -0.1506 -0.0000 0.0000 0.0000 0.0000 -0.1786 -0.0278 0.3756 -0.0821 0.3035 -0.0334 45. (0.00200) RY*( 2) C 2 s( 0.00%)p 1.00( 43.02%)d 1.32( 56.98%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0225 -0.0108 0.6443 0.1202 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6164 -0.0797 -0.3815 -0.1949 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 46. (0.00154) RY*( 3) C 2 s( 4.55%)p17.89( 81.37%)d 3.10( 14.08%) -0.0000 0.0135 -0.0927 0.1901 -0.0241 0.0000 0.0000 0.0000 0.0000 -0.0328 0.1438 -0.0876 0.0795 0.0045 0.8678 -0.1111 -0.1120 0.0000 -0.0000 -0.0000 -0.0000 0.2092 -0.1028 -0.0097 -0.1150 0.1196 -0.2427 47. (0.00135) RY*( 4) C 2 s( 0.00%)p 1.00( 86.97%)d 0.15( 13.03%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0214 0.9096 -0.0583 0.1959 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1634 -0.1992 -0.2279 -0.1094 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 48. (0.00112) RY*( 5) C 2 s( 1.79%)p19.99( 35.72%)d34.98( 62.50%) -0.0000 -0.0104 -0.0458 0.1241 0.0163 -0.0000 -0.0000 -0.0000 -0.0000 -0.0272 0.1947 -0.4281 0.2292 0.0129 -0.2795 -0.0129 -0.0656 -0.0000 0.0000 0.0000 0.0000 0.5911 -0.2036 0.4284 0.0004 0.1618 0.1563 49. (0.00067) RY*( 6) C 2 s( 18.73%)p 4.25( 79.68%)d 0.08( 1.59%) 0.0000 -0.0013 0.2917 0.3197 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0207 0.6545 0.2639 -0.4316 0.0083 -0.0894 -0.1055 -0.3048 -0.0000 0.0000 0.0000 0.0000 -0.0134 -0.0017 0.0109 0.0457 -0.0179 0.1149 50. (0.00032) RY*( 7) C 2 s( 0.00%)p 1.00( 35.14%)d 1.85( 64.86%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0106 0.0105 -0.5888 0.0675 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6524 -0.4426 0.1109 0.1210 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 51. (0.00025) RY*( 8) C 2 s( 14.96%)p 4.36( 65.25%)d 1.32( 19.79%) -0.0000 -0.0090 -0.1448 0.3570 0.0336 0.0000 0.0000 0.0000 0.0000 0.0170 0.1044 -0.2206 0.1470 -0.0180 -0.1204 -0.6613 0.3448 0.0000 -0.0000 -0.0000 -0.0000 -0.3736 -0.1699 -0.1163 0.0720 0.1036 0.0029 52. (0.00017) RY*( 9) C 2 s( 37.46%)p 1.28( 47.83%)d 0.39( 14.71%) -0.0000 -0.0067 -0.2712 0.5473 0.0387 0.0000 0.0000 0.0000 0.0000 -0.0063 -0.5039 0.2935 -0.2734 -0.0093 -0.1905 -0.0268 -0.1625 0.0000 -0.0000 -0.0000 -0.0000 0.2683 -0.0987 -0.0728 -0.0392 0.1466 -0.1925 53. (0.00005) RY*(10) C 2 s( 4.71%)p 3.95( 18.60%)d16.30( 76.69%) 54. (0.00001) RY*(11) C 2 s( 23.26%)p 3.22( 74.82%)d 0.08( 1.92%) 55. (0.00001) RY*(12) C 2 s( 13.60%)p 1.39( 18.95%)d 4.96( 67.46%) 56. (0.00000) RY*(13) C 2 s( 4.35%)p21.74( 94.67%)d 0.22( 0.98%) 57. (0.00001) RY*(14) C 2 s( 0.00%)p 1.00( 11.36%)d 7.81( 88.64%) 58. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 20.21%)d 3.95( 79.79%) 59. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 5.11%)d18.56( 94.89%) 60. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 98.31%)d 0.02( 1.69%) 61. (0.00000) RY*(18) C 2 s( 2.68%)p 2.12( 5.67%)d34.25( 91.65%) 62. (0.00000) RY*(19) C 2 s( 96.85%)p 0.03( 3.10%)d 0.00( 0.05%) 63. (0.00001) RY*(20) C 2 s( 0.19%)p20.55( 3.86%)d99.99( 95.95%) 64. (0.00000) RY*(21) C 2 s( 20.56%)p 1.69( 34.74%)d 2.17( 44.70%) 65. (0.00000) RY*(22) C 2 s( 5.97%)p 2.32( 13.88%)d13.42( 80.15%) 66. (0.00779) RY*( 1) O 3 s( 73.01%)p 0.34( 24.83%)d 0.03( 2.15%) -0.0000 0.0123 0.8535 0.0379 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0526 0.4615 -0.1782 0.0284 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0783 0.0368 0.1152 0.0282 67. (0.00383) RY*( 2) O 3 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.9648 -0.2165 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1473 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00205) RY*( 3) O 3 s( 0.00%)p 1.00( 94.86%)d 0.05( 5.14%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0242 0.8728 0.4292 0.0452 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.2266 -0.0061 -0.0000 0.0000 0.0000 0.0000 69. (0.00064) RY*( 4) O 3 s( 23.06%)p 2.40( 55.41%)d 0.93( 21.53%) -0.0000 -0.0058 0.4604 0.1353 -0.0174 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0204 -0.7049 0.2144 0.1037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.4348 0.1386 -0.0837 0.0065 70. (0.00038) RY*( 5) O 3 s( 0.00%)p 1.00( 96.67%)d 0.03( 3.33%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 -0.3976 0.8987 0.0319 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1787 -0.0372 -0.0000 0.0000 0.0000 -0.0000 71. (0.00021) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9932 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (0.00007) RY*( 7) O 3 s( 2.79%)p22.40( 62.48%)d12.45( 34.73%) 73. (0.00008) RY*( 8) O 3 s( 0.00%)p 1.00( 9.73%)d 9.28( 90.27%) 74. (0.00003) RY*( 9) O 3 s( 0.00%)p 1.00( 96.72%)d 0.03( 3.28%) 75. (0.00004) RY*(10) O 3 s( 11.57%)p 4.19( 48.48%)d 3.45( 39.95%) 76. (0.00000) RY*(11) O 3 s( 87.51%)p 0.02( 2.02%)d 0.12( 10.47%) 77. (0.00000) RY*(12) O 3 s( 0.48%)p99.99( 96.55%)d 6.22( 2.97%) 78. (0.00000) RY*(13) O 3 s( 99.86%)p 0.00( 0.07%)d 0.00( 0.07%) 79. (0.00000) RY*(14) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 5.01%)d18.96( 94.99%) 81. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 82. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 98.68%)d 0.01( 1.32%) 83. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 84. (0.00000) RY*(19) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 85. (0.00000) RY*(20) O 3 s( 0.81%)p 1.68( 1.36%)d99.99( 97.83%) 86. (0.00000) RY*(21) O 3 s( 0.50%)p 2.05( 1.03%)d99.99( 98.47%) 87. (0.00000) RY*(22) O 3 s( 0.10%)p85.63( 8.15%)d99.99( 91.75%) 88. (0.00320) RY*( 1) C 4 s( 50.07%)p 0.45( 22.56%)d 0.55( 27.37%) -0.0000 0.0086 0.7072 0.0183 -0.0111 -0.0000 -0.0000 0.0000 0.0000 0.0130 0.3825 -0.0169 -0.0519 0.0633 0.0659 -0.2122 -0.1506 -0.0000 0.0000 -0.0000 -0.0000 0.1786 0.0278 0.3756 -0.0821 0.3035 -0.0334 89. (0.00200) RY*( 2) C 4 s( 0.00%)p 1.00( 43.02%)d 1.32( 56.98%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0225 -0.0108 0.6443 0.1202 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.6164 0.0797 -0.3815 -0.1949 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 90. (0.00154) RY*( 3) C 4 s( 4.55%)p17.89( 81.37%)d 3.10( 14.08%) -0.0000 0.0135 -0.0927 0.1901 -0.0241 0.0000 0.0000 0.0000 0.0000 0.0328 -0.1438 0.0876 -0.0795 0.0045 0.8678 -0.1111 -0.1120 -0.0000 0.0000 -0.0000 -0.0000 -0.2092 0.1028 -0.0097 -0.1150 0.1196 -0.2427 91. (0.00135) RY*( 4) C 4 s( 0.00%)p 1.00( 86.97%)d 0.15( 13.03%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0214 0.9096 -0.0583 0.1959 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1634 0.1992 -0.2279 -0.1094 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 92. (0.00112) RY*( 5) C 4 s( 1.79%)p19.99( 35.72%)d34.98( 62.50%) -0.0000 -0.0104 -0.0458 0.1241 0.0163 -0.0000 -0.0000 -0.0000 -0.0000 0.0272 -0.1947 0.4281 -0.2292 0.0129 -0.2795 -0.0129 -0.0656 0.0000 -0.0000 0.0000 0.0000 -0.5911 0.2036 0.4284 0.0004 0.1618 0.1563 93. (0.00067) RY*( 6) C 4 s( 18.73%)p 4.25( 79.68%)d 0.08( 1.59%) -0.0000 -0.0013 0.2917 0.3197 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0207 -0.6545 -0.2639 0.4316 0.0083 -0.0894 -0.1055 -0.3048 0.0000 -0.0000 0.0000 0.0000 0.0134 0.0017 0.0109 0.0457 -0.0179 0.1149 94. (0.00032) RY*( 7) C 4 s( 0.00%)p 1.00( 35.14%)d 1.85( 64.86%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0106 -0.0105 0.5888 -0.0675 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6524 -0.4426 -0.1109 -0.1210 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 95. (0.00025) RY*( 8) C 4 s( 14.96%)p 4.36( 65.25%)d 1.32( 19.79%) 0.0000 -0.0090 -0.1448 0.3570 0.0336 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.1044 0.2206 -0.1470 -0.0180 -0.1204 -0.6613 0.3448 -0.0000 0.0000 -0.0000 -0.0000 0.3736 0.1699 -0.1163 0.0720 0.1036 0.0029 96. (0.00017) RY*( 9) C 4 s( 37.46%)p 1.28( 47.83%)d 0.39( 14.71%) 0.0000 -0.0067 -0.2712 0.5473 0.0387 0.0000 0.0000 0.0000 0.0000 0.0063 0.5039 -0.2935 0.2734 -0.0093 -0.1905 -0.0268 -0.1625 -0.0000 0.0000 -0.0000 -0.0000 -0.2683 0.0987 -0.0728 -0.0392 0.1466 -0.1925 97. (0.00005) RY*(10) C 4 s( 4.71%)p 3.95( 18.60%)d16.30( 76.69%) 98. (0.00001) RY*(11) C 4 s( 23.26%)p 3.22( 74.82%)d 0.08( 1.92%) 99. (0.00001) RY*(12) C 4 s( 13.60%)p 1.39( 18.95%)d 4.96( 67.46%) 100. (0.00000) RY*(13) C 4 s( 4.35%)p21.74( 94.67%)d 0.22( 0.98%) 101. (0.00001) RY*(14) C 4 s( 0.00%)p 1.00( 11.36%)d 7.81( 88.64%) 102. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 20.21%)d 3.95( 79.79%) 103. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 5.11%)d18.56( 94.89%) 104. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 98.31%)d 0.02( 1.69%) 105. (0.00000) RY*(18) C 4 s( 2.68%)p 2.12( 5.67%)d34.25( 91.65%) 106. (0.00000) RY*(19) C 4 s( 96.85%)p 0.03( 3.10%)d 0.00( 0.05%) 107. (0.00001) RY*(20) C 4 s( 0.19%)p20.55( 3.86%)d99.99( 95.95%) 108. (0.00000) RY*(21) C 4 s( 20.56%)p 1.69( 34.74%)d 2.17( 44.70%) 109. (0.00000) RY*(22) C 4 s( 5.97%)p 2.32( 13.88%)d13.42( 80.15%) 110. (0.00249) RY*( 1) C 5 s( 6.71%)p13.39( 89.83%)d 0.52( 3.46%) 0.0000 0.0005 0.2589 -0.0061 -0.0009 0.0000 0.0000 -0.0000 -0.0000 0.0068 0.7570 0.0190 -0.0403 -0.0132 0.5586 0.0943 0.0456 0.0000 -0.0000 0.0000 0.0000 0.0514 -0.0792 0.0187 0.1214 0.0237 0.1003 111. (0.00078) RY*( 2) C 5 s( 0.00%)p 1.00( 82.40%)d 0.21( 17.60%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0232 0.8999 0.0299 0.1128 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.2358 -0.0747 0.3206 0.1096 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 112. (0.00046) RY*( 3) C 5 s( 33.82%)p 1.75( 59.06%)d 0.21( 7.13%) 0.0000 -0.0038 0.4714 0.3403 -0.0096 -0.0000 -0.0000 -0.0000 0.0000 0.0136 0.2086 0.1565 -0.3251 -0.0132 -0.5402 0.0867 0.3423 0.0000 -0.0000 0.0000 -0.0000 -0.2077 0.1389 0.0457 -0.0154 -0.0368 0.0721 113. (0.00026) RY*( 4) C 5 s( 52.45%)p 0.85( 44.44%)d 0.06( 3.10%) -0.0000 0.0031 -0.0764 0.7202 0.0015 -0.0000 0.0000 -0.0000 0.0000 -0.0162 -0.3755 0.0208 -0.1269 0.0085 0.4693 0.1788 0.1854 -0.0000 0.0000 -0.0000 0.0000 -0.0632 -0.0655 -0.0025 0.0693 0.1321 0.0226 114. (0.00019) RY*( 5) C 5 s( 0.00%)p 1.00( 18.49%)d 4.41( 81.51%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0206 -0.2009 0.3577 0.1271 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.3625 -0.5043 0.6528 -0.0570 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 115. (0.00013) RY*( 6) C 5 s( 10.24%)p 1.07( 10.98%)d 7.70( 78.78%) -0.0000 0.0018 -0.1242 0.2946 0.0137 -0.0000 0.0000 -0.0000 0.0000 0.0338 0.1894 -0.0462 -0.0538 -0.0015 -0.2591 -0.0020 -0.0255 0.0000 -0.0000 0.0000 0.0000 0.8080 -0.2810 -0.0253 -0.1119 0.1140 -0.1724 116. (0.00003) RY*( 7) C 5 s( 0.00%)p 1.00( 64.97%)d 0.54( 35.03%) 117. (0.00001) RY*( 8) C 5 s( 0.67%)p99.99( 97.80%)d 2.26( 1.52%) 118. (0.00001) RY*( 9) C 5 s( 8.46%)p10.76( 91.06%)d 0.06( 0.48%) 119. (0.00001) RY*(10) C 5 s( 3.42%)p 0.12( 0.40%)d28.14( 96.18%) 120. (0.00002) RY*(11) C 5 s( 4.62%)p 2.00( 9.25%)d18.63( 86.13%) 121. (0.00000) RY*(12) C 5 s( 31.19%)p 1.76( 54.89%)d 0.45( 13.92%) 122. (0.00000) RY*(13) C 5 s( 0.00%)p 1.00( 12.37%)d 7.08( 87.63%) 123. (0.00000) RY*(14) C 5 s( 0.00%)p 1.00( 2.24%)d43.68( 97.76%) 124. (0.00000) RY*(15) C 5 s( 42.88%)p 1.08( 46.10%)d 0.26( 11.01%) 125. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 26.53%)d 2.77( 73.47%) 126. (0.00000) RY*(17) C 5 s( 97.93%)p 0.00( 0.16%)d 0.02( 1.92%) 127. (0.00000) RY*(18) C 5 s( 1.54%)p 0.77( 1.19%)d63.30( 97.27%) 128. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 129. (0.00000) RY*(20) C 5 s( 0.14%)p15.76( 2.22%)d99.99( 97.64%) 130. (0.00000) RY*(21) C 5 s( 3.30%)p27.66( 91.33%)d 1.63( 5.37%) 131. (0.00000) RY*(22) C 5 s( 2.57%)p 0.63( 1.62%)d37.28( 95.81%) 132. (0.00061) RY*( 1) H 6 s( 93.18%)p 0.07( 6.82%) -0.0038 0.9651 0.0171 0.0000 0.2591 -0.0331 133. (0.00015) RY*( 2) H 6 s( 51.37%)p 0.95( 48.63%) -0.0008 -0.1186 0.7068 0.0000 0.3156 -0.6218 134. (0.00010) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 135. (0.00006) RY*( 4) H 6 s( 48.35%)p 1.07( 51.65%) 136. (0.00001) RY*( 5) H 6 s( 7.14%)p13.01( 92.86%) 137. (0.00121) RY*( 1) H 7 s( 98.53%)p 0.01( 1.47%) -0.0032 0.9926 0.0004 -0.0519 0.0833 -0.0711 138. (0.00020) RY*( 2) H 7 s( 76.62%)p 0.31( 23.38%) 0.0018 -0.0099 0.8752 0.3744 0.1009 -0.2890 139. (0.00011) RY*( 3) H 7 s( 0.62%)p99.99( 99.38%) 0.0002 0.0770 0.0160 0.1108 -0.9789 -0.1525 140. (0.00008) RY*( 4) H 7 s( 19.94%)p 4.02( 80.06%) 141. (0.00004) RY*( 5) H 7 s( 4.32%)p22.15( 95.68%) 142. (0.00121) RY*( 1) H 8 s( 98.53%)p 0.01( 1.47%) -0.0032 0.9926 0.0004 0.0519 0.0833 -0.0711 143. (0.00020) RY*( 2) H 8 s( 76.62%)p 0.31( 23.38%) 0.0018 -0.0099 0.8752 -0.3744 0.1009 -0.2890 144. (0.00011) RY*( 3) H 8 s( 0.62%)p99.99( 99.38%) 0.0002 0.0770 0.0160 -0.1108 -0.9789 -0.1525 145. (0.00008) RY*( 4) H 8 s( 19.94%)p 4.02( 80.06%) 146. (0.00004) RY*( 5) H 8 s( 4.32%)p22.15( 95.68%) 147. (0.00212) RY*( 1) H 9 s( 98.83%)p 0.01( 1.17%) 0.0058 0.9941 -0.0017 0.0057 0.1079 0.0043 148. (0.00026) RY*( 2) H 9 s( 70.53%)p 0.42( 29.47%) -0.0034 0.0379 0.8390 -0.0718 -0.3483 0.4101 149. (0.00009) RY*( 3) H 9 s( 19.69%)p 4.08( 80.31%) 150. (0.00005) RY*( 4) H 9 s( 6.64%)p14.07( 93.36%) 151. (0.00004) RY*( 5) H 9 s( 4.35%)p22.01( 95.65%) 152. (0.00212) RY*( 1) H 10 s( 98.83%)p 0.01( 1.17%) 0.0058 0.9941 -0.0017 -0.0057 0.1079 0.0043 153. (0.00026) RY*( 2) H 10 s( 70.53%)p 0.42( 29.47%) -0.0034 0.0379 0.8390 0.0718 -0.3483 0.4101 154. (0.00009) RY*( 3) H 10 s( 19.69%)p 4.08( 80.31%) 155. (0.00005) RY*( 4) H 10 s( 6.64%)p14.07( 93.36%) 156. (0.00004) RY*( 5) H 10 s( 4.35%)p22.01( 95.65%) 157. (0.00212) RY*( 1) H 11 s( 98.83%)p 0.01( 1.17%) 0.0058 0.9941 -0.0017 0.0057 -0.1079 0.0043 158. (0.00026) RY*( 2) H 11 s( 70.53%)p 0.42( 29.47%) -0.0034 0.0379 0.8390 -0.0718 0.3483 0.4101 159. (0.00009) RY*( 3) H 11 s( 19.69%)p 4.08( 80.31%) 160. (0.00005) RY*( 4) H 11 s( 6.64%)p14.07( 93.36%) 161. (0.00004) RY*( 5) H 11 s( 4.35%)p22.01( 95.65%) 162. (0.00212) RY*( 1) H 12 s( 98.83%)p 0.01( 1.17%) 0.0058 0.9941 -0.0017 -0.0057 -0.1079 0.0043 163. (0.00026) RY*( 2) H 12 s( 70.53%)p 0.42( 29.47%) -0.0034 0.0379 0.8390 0.0718 0.3483 0.4101 164. (0.00009) RY*( 3) H 12 s( 19.69%)p 4.08( 80.31%) 165. (0.00005) RY*( 4) H 12 s( 6.64%)p14.07( 93.36%) 166. (0.00004) RY*( 5) H 12 s( 4.35%)p22.01( 95.65%) 167. (0.00061) RY*( 1) H 13 s( 93.18%)p 0.07( 6.82%) -0.0038 0.9651 0.0171 0.0000 -0.2591 -0.0331 168. (0.00015) RY*( 2) H 13 s( 51.37%)p 0.95( 48.63%) -0.0008 -0.1186 0.7068 0.0000 -0.3156 -0.6218 169. (0.00010) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 170. (0.00006) RY*( 4) H 13 s( 48.35%)p 1.07( 51.65%) 171. (0.00001) RY*( 5) H 13 s( 7.14%)p13.01( 92.86%) 172. (0.00121) RY*( 1) H 14 s( 98.53%)p 0.01( 1.47%) -0.0032 0.9926 0.0004 0.0519 -0.0833 -0.0711 173. (0.00020) RY*( 2) H 14 s( 76.62%)p 0.31( 23.38%) 0.0018 -0.0099 0.8752 -0.3744 -0.1009 -0.2890 174. (0.00011) RY*( 3) H 14 s( 0.62%)p99.99( 99.38%) 0.0002 0.0770 0.0160 -0.1108 0.9789 -0.1525 175. (0.00008) RY*( 4) H 14 s( 19.94%)p 4.02( 80.06%) 176. (0.00004) RY*( 5) H 14 s( 4.32%)p22.15( 95.68%) 177. (0.00121) RY*( 1) H 15 s( 98.53%)p 0.01( 1.47%) -0.0032 0.9926 0.0004 -0.0519 -0.0833 -0.0711 178. (0.00020) RY*( 2) H 15 s( 76.62%)p 0.31( 23.38%) 0.0018 -0.0099 0.8752 0.3744 -0.1009 -0.2890 179. (0.00011) RY*( 3) H 15 s( 0.62%)p99.99( 99.38%) 0.0002 0.0770 0.0160 0.1108 0.9789 -0.1525 180. (0.00008) RY*( 4) H 15 s( 19.94%)p 4.02( 80.06%) 181. (0.00004) RY*( 5) H 15 s( 4.32%)p22.15( 95.68%) 182. (0.00816) BD*( 1) C 1 - C 2 ( 50.37%) 0.7097* C 1 s( 29.27%)p 2.41( 70.62%)d 0.00( 0.11%) 0.0003 0.5404 -0.0249 0.0019 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.6621 0.0118 -0.0099 0.0007 -0.5171 0.0110 -0.0090 -0.0008 0.0000 -0.0000 -0.0000 0.0000 0.0273 -0.0027 -0.0193 0.0029 0.0021 -0.0009 ( 49.63%) -0.7045* C 2 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.07%) -0.0000 0.5517 -0.0327 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.6566 -0.0031 -0.0138 0.0005 0.5124 0.0027 -0.0040 0.0034 0.0000 -0.0000 -0.0000 -0.0000 0.0248 -0.0008 -0.0101 -0.0011 0.0036 0.0007 183. (0.00406) BD*( 1) C 1 - H 13 ( 40.17%) 0.6338* C 1 s( 23.24%)p 3.30( 76.66%)d 0.00( 0.10%) 0.0001 -0.4820 -0.0081 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.7479 0.0044 0.0053 0.0014 0.4550 0.0130 -0.0011 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0248 0.0016 0.0185 0.0003 -0.0024 0.0026 ( 59.83%) -0.7735* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0000 -0.0001 -0.0000 0.0155 -0.0068 184. (0.00876) BD*( 1) C 1 - H 14 ( 39.78%) 0.6307* C 1 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.09%) 0.0000 0.4875 0.0073 -0.0005 -0.0001 -0.7066 -0.0097 0.0022 -0.0012 -0.0027 -0.0079 -0.0033 0.0013 0.5117 -0.0033 -0.0013 -0.0003 0.0021 -0.0008 -0.0247 -0.0016 -0.0003 -0.0017 0.0171 0.0018 -0.0024 0.0013 ( 60.22%) -0.7760* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0017 -0.0000 0.0126 -0.0005 -0.0102 185. (0.00876) BD*( 1) C 1 - H 15 ( 39.78%) 0.6307* C 1 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.09%) -0.0000 -0.4875 -0.0073 0.0005 0.0001 -0.7066 -0.0097 0.0022 -0.0012 0.0027 0.0079 0.0033 -0.0013 -0.5117 0.0033 0.0013 0.0003 0.0021 -0.0008 -0.0247 -0.0016 0.0003 0.0017 -0.0171 -0.0018 0.0024 -0.0013 ( 60.22%) -0.7760* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0017 0.0000 0.0126 0.0005 0.0102 186. (0.02206) BD*( 1) C 2 - O 3 ( 67.85%) 0.8237* C 2 s( 21.41%)p 3.66( 78.34%)d 0.01( 0.25%) 0.0001 0.4614 -0.0336 0.0023 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.7515 0.0210 0.0123 0.0002 0.4657 -0.0355 0.0015 -0.0017 -0.0000 0.0000 0.0000 0.0000 -0.0333 -0.0121 -0.0339 -0.0013 -0.0090 0.0058 ( 32.15%) -0.5670* O 3 s( 28.30%)p 2.53( 71.63%)d 0.00( 0.06%) -0.0001 0.5310 -0.0336 0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 0.7065 -0.0204 -0.0086 0.0013 -0.4655 -0.0040 0.0039 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0036 -0.0127 0.0008 0.0092 -0.0008 187. (0.03036) BD*( 1) C 2 - H 11 ( 41.60%) 0.6450* C 2 s( 24.16%)p 3.13( 75.73%)d 0.00( 0.11%) 0.0000 -0.4910 -0.0242 0.0000 -0.0002 0.7065 0.0108 0.0090 0.0005 0.0151 0.0050 -0.0035 -0.0014 0.5075 0.0048 0.0051 0.0005 0.0007 -0.0004 -0.0243 -0.0022 -0.0052 0.0041 -0.0214 0.0006 -0.0013 0.0015 ( 58.40%) -0.7642* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0060 0.0004 -0.0137 0.0002 -0.0124 188. (0.03036) BD*( 1) C 2 - H 12 ( 41.60%) 0.6450* C 2 s( 24.16%)p 3.13( 75.73%)d 0.00( 0.11%) 0.0000 -0.4910 -0.0242 0.0000 -0.0002 -0.7065 -0.0108 -0.0090 -0.0005 0.0151 0.0050 -0.0035 -0.0014 0.5075 0.0048 0.0051 0.0005 -0.0007 0.0004 0.0243 0.0022 -0.0052 0.0041 -0.0214 0.0006 -0.0013 0.0015 ( 58.40%) -0.7642* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0060 0.0004 0.0137 0.0002 -0.0124 189. (0.02206) BD*( 1) O 3 - C 4 ( 32.15%) 0.5670* O 3 s( 28.30%)p 2.53( 71.63%)d 0.00( 0.06%) 0.0001 -0.5310 0.0336 -0.0019 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.7065 -0.0204 -0.0086 0.0013 0.4655 0.0040 -0.0039 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0193 -0.0036 0.0127 -0.0008 -0.0092 0.0008 ( 67.85%) -0.8237* C 4 s( 21.41%)p 3.66( 78.34%)d 0.01( 0.25%) -0.0001 -0.4614 0.0336 -0.0023 0.0010 0.0000 0.0000 0.0000 0.0000 -0.7515 0.0210 0.0123 0.0002 -0.4657 0.0355 -0.0015 0.0017 -0.0000 0.0000 -0.0000 -0.0000 -0.0333 -0.0121 0.0339 0.0013 0.0090 -0.0058 190. (0.00816) BD*( 1) C 4 - C 5 ( 49.63%) 0.7045* C 4 s( 30.54%)p 2.27( 69.39%)d 0.00( 0.07%) 0.0000 -0.5517 0.0327 0.0011 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.6566 -0.0031 -0.0138 0.0005 -0.5124 -0.0027 0.0040 -0.0034 0.0000 -0.0000 0.0000 0.0000 0.0248 -0.0008 0.0101 0.0011 -0.0036 -0.0007 ( 50.37%) -0.7097* C 5 s( 29.27%)p 2.41( 70.62%)d 0.00( 0.11%) -0.0003 -0.5404 0.0249 -0.0019 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.6621 0.0118 -0.0099 0.0007 0.5171 -0.0110 0.0090 0.0008 0.0000 -0.0000 0.0000 -0.0000 0.0273 -0.0027 0.0193 -0.0029 -0.0021 0.0009 191. (0.03036) BD*( 1) C 4 - H 9 ( 41.60%) 0.6450* C 4 s( 24.16%)p 3.13( 75.73%)d 0.00( 0.11%) 0.0000 -0.4910 -0.0242 0.0000 -0.0002 0.7065 0.0108 0.0090 0.0005 -0.0151 -0.0050 0.0035 0.0014 0.5075 0.0048 0.0051 0.0005 -0.0007 0.0004 -0.0243 -0.0022 0.0052 -0.0041 -0.0214 0.0006 -0.0013 0.0015 ( 58.40%) -0.7642* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0060 0.0004 -0.0137 -0.0002 -0.0124 192. (0.03036) BD*( 1) C 4 - H 10 ( 41.60%) 0.6450* C 4 s( 24.16%)p 3.13( 75.73%)d 0.00( 0.11%) 0.0000 -0.4910 -0.0242 0.0000 -0.0002 -0.7065 -0.0108 -0.0090 -0.0005 -0.0151 -0.0050 0.0035 0.0014 0.5075 0.0048 0.0051 0.0005 0.0007 -0.0004 0.0243 0.0022 0.0052 -0.0041 -0.0214 0.0006 -0.0013 0.0015 ( 58.40%) -0.7642* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0060 0.0004 0.0137 -0.0002 -0.0124 193. (0.00406) BD*( 1) C 5 - H 6 ( 40.17%) 0.6338* C 5 s( 23.24%)p 3.30( 76.66%)d 0.00( 0.10%) -0.0001 0.4820 0.0081 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.7479 0.0044 0.0053 0.0014 -0.4550 -0.0130 0.0011 -0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0248 0.0016 -0.0185 -0.0003 0.0024 -0.0026 ( 59.83%) -0.7735* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0000 0.0001 -0.0000 0.0155 0.0068 194. (0.00876) BD*( 1) C 5 - H 7 ( 39.78%) 0.6307* C 5 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.09%) -0.0000 -0.4875 -0.0073 0.0005 0.0001 -0.7066 -0.0097 0.0022 -0.0012 -0.0027 -0.0079 -0.0033 0.0013 -0.5117 0.0033 0.0013 0.0003 -0.0021 0.0008 -0.0247 -0.0016 -0.0003 -0.0017 -0.0171 -0.0018 0.0024 -0.0013 ( 60.22%) -0.7760* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0017 0.0000 0.0126 -0.0005 0.0102 195. (0.00876) BD*( 1) C 5 - H 8 ( 39.78%) 0.6307* C 5 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.09%) 0.0000 0.4875 0.0073 -0.0005 -0.0001 -0.7066 -0.0097 0.0022 -0.0012 0.0027 0.0079 0.0033 -0.0013 0.5117 -0.0033 -0.0013 -0.0003 -0.0021 0.0008 -0.0247 -0.0016 0.0003 0.0017 0.0171 0.0018 -0.0024 0.0013 ( 60.22%) -0.7760* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0017 -0.0000 0.0126 0.0005 -0.0102 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 127.8 270.0 -- -- -- 51.2 90.0 1.0 5. BD ( 1) C 2 - O 3 56.6 270.0 59.1 270.0 2.5 -- -- -- 6. BD ( 1) C 2 - H 11 126.4 179.0 125.5 181.2 2.0 -- -- -- 7. BD ( 1) C 2 - H 12 126.4 1.0 125.5 358.8 2.0 -- -- -- 8. BD ( 1) O 3 - C 4 123.4 270.0 -- -- -- 59.1 90.0 2.5 9. BD ( 1) C 4 - C 5 52.2 270.0 51.2 270.0 1.0 -- -- -- 10. BD ( 1) C 4 - H 9 126.4 181.0 125.5 178.8 2.0 -- -- -- 11. BD ( 1) C 4 - H 10 126.4 359.0 125.5 1.2 2.0 -- -- -- 20. LP ( 1) O 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 66. RY*( 1) O 3 0.96 1.24 0.031 1. BD ( 1) C 1 - C 2 / 68. RY*( 3) O 3 0.52 1.67 0.026 1. BD ( 1) C 1 - C 2 /189. BD*( 1) O 3 - C 4 2.33 0.93 0.042 2. BD ( 1) C 1 - H 13 /186. BD*( 1) C 2 - O 3 3.78 0.81 0.049 3. BD ( 1) C 1 - H 14 / 47. RY*( 4) C 2 0.52 1.44 0.025 3. BD ( 1) C 1 - H 14 / 49. RY*( 6) C 2 0.53 2.17 0.030 3. BD ( 1) C 1 - H 14 /186. BD*( 1) C 2 - O 3 0.66 0.80 0.021 3. BD ( 1) C 1 - H 14 /188. BD*( 1) C 2 - H 12 2.56 0.87 0.042 4. BD ( 1) C 1 - H 15 / 47. RY*( 4) C 2 0.52 1.44 0.025 4. BD ( 1) C 1 - H 15 / 49. RY*( 6) C 2 0.53 2.17 0.030 4. BD ( 1) C 1 - H 15 /186. BD*( 1) C 2 - O 3 0.66 0.80 0.021 4. BD ( 1) C 1 - H 15 /187. BD*( 1) C 2 - H 11 2.56 0.87 0.042 5. BD ( 1) C 2 - O 3 / 90. RY*( 3) C 4 1.47 2.13 0.050 5. BD ( 1) C 2 - O 3 /183. BD*( 1) C 1 - H 13 1.07 1.19 0.032 5. BD ( 1) C 2 - O 3 /190. BD*( 1) C 4 - C 5 1.35 1.19 0.036 6. BD ( 1) C 2 - H 11 / 67. RY*( 2) O 3 0.60 1.38 0.026 6. BD ( 1) C 2 - H 11 /185. BD*( 1) C 1 - H 15 2.65 0.91 0.044 7. BD ( 1) C 2 - H 12 / 67. RY*( 2) O 3 0.60 1.38 0.026 7. BD ( 1) C 2 - H 12 /184. BD*( 1) C 1 - H 14 2.65 0.91 0.044 8. BD ( 1) O 3 - C 4 / 46. RY*( 3) C 2 1.47 2.13 0.050 8. BD ( 1) O 3 - C 4 /182. BD*( 1) C 1 - C 2 1.35 1.19 0.036 8. BD ( 1) O 3 - C 4 /193. BD*( 1) C 5 - H 6 1.07 1.19 0.032 9. BD ( 1) C 4 - C 5 / 66. RY*( 1) O 3 0.96 1.24 0.031 9. BD ( 1) C 4 - C 5 / 68. RY*( 3) O 3 0.52 1.67 0.026 9. BD ( 1) C 4 - C 5 /186. BD*( 1) C 2 - O 3 2.33 0.93 0.042 10. BD ( 1) C 4 - H 9 / 67. RY*( 2) O 3 0.60 1.38 0.026 10. BD ( 1) C 4 - H 9 /194. BD*( 1) C 5 - H 7 2.65 0.91 0.044 11. BD ( 1) C 4 - H 10 / 67. RY*( 2) O 3 0.60 1.38 0.026 11. BD ( 1) C 4 - H 10 /195. BD*( 1) C 5 - H 8 2.65 0.91 0.044 12. BD ( 1) C 5 - H 6 /189. BD*( 1) O 3 - C 4 3.78 0.81 0.049 13. BD ( 1) C 5 - H 7 / 91. RY*( 4) C 4 0.52 1.44 0.025 13. BD ( 1) C 5 - H 7 / 93. RY*( 6) C 4 0.53 2.17 0.030 13. BD ( 1) C 5 - H 7 /189. BD*( 1) O 3 - C 4 0.66 0.80 0.021 13. BD ( 1) C 5 - H 7 /191. BD*( 1) C 4 - H 9 2.56 0.87 0.042 14. BD ( 1) C 5 - H 8 / 91. RY*( 4) C 4 0.52 1.44 0.025 14. BD ( 1) C 5 - H 8 / 93. RY*( 6) C 4 0.53 2.17 0.030 14. BD ( 1) C 5 - H 8 /189. BD*( 1) O 3 - C 4 0.66 0.80 0.021 14. BD ( 1) C 5 - H 8 /192. BD*( 1) C 4 - H 10 2.56 0.87 0.042 15. CR ( 1) C 1 / 52. RY*( 9) C 2 0.75 10.85 0.080 16. CR ( 1) C 2 / 25. RY*( 4) C 1 0.56 10.85 0.070 16. CR ( 1) C 2 /186. BD*( 1) C 2 - O 3 1.11 10.40 0.096 16. CR ( 1) C 2 /189. BD*( 1) O 3 - C 4 0.92 10.40 0.088 17. CR ( 1) O 3 / 44. RY*( 1) C 2 0.84 20.12 0.116 17. CR ( 1) O 3 / 88. RY*( 1) C 4 0.84 20.12 0.116 18. CR ( 1) C 4 /113. RY*( 4) C 5 0.56 10.85 0.070 18. CR ( 1) C 4 /186. BD*( 1) C 2 - O 3 0.92 10.40 0.088 18. CR ( 1) C 4 /189. BD*( 1) O 3 - C 4 1.11 10.40 0.096 19. CR ( 1) C 5 / 96. RY*( 9) C 4 0.75 10.85 0.080 20. LP ( 1) O 3 / 44. RY*( 1) C 2 2.74 1.76 0.062 20. LP ( 1) O 3 / 88. RY*( 1) C 4 2.74 1.76 0.062 20. LP ( 1) O 3 /182. BD*( 1) C 1 - C 2 0.96 0.95 0.027 20. LP ( 1) O 3 /183. BD*( 1) C 1 - H 13 0.64 0.96 0.022 20. LP ( 1) O 3 /187. BD*( 1) C 2 - H 11 0.69 0.94 0.023 20. LP ( 1) O 3 /188. BD*( 1) C 2 - H 12 0.69 0.94 0.023 20. LP ( 1) O 3 /190. BD*( 1) C 4 - C 5 0.96 0.95 0.027 20. LP ( 1) O 3 /191. BD*( 1) C 4 - H 9 0.69 0.94 0.023 20. LP ( 1) O 3 /192. BD*( 1) C 4 - H 10 0.69 0.94 0.023 20. LP ( 1) O 3 /193. BD*( 1) C 5 - H 6 0.64 0.96 0.022 21. LP ( 2) O 3 / 45. RY*( 2) C 2 1.51 1.62 0.045 21. LP ( 2) O 3 / 89. RY*( 2) C 4 1.51 1.62 0.045 21. LP ( 2) O 3 /187. BD*( 1) C 2 - H 11 6.36 0.67 0.059 21. LP ( 2) O 3 /188. BD*( 1) C 2 - H 12 6.36 0.67 0.059 21. LP ( 2) O 3 /191. BD*( 1) C 4 - H 9 6.36 0.67 0.059 21. LP ( 2) O 3 /192. BD*( 1) C 4 - H 10 6.36 0.67 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H10O) 1. BD ( 1) C 1 - C 2 1.99046 -0.62120 189(v),66(v),68(v) 2. BD ( 1) C 1 - H 13 1.98397 -0.49775 186(v) 3. BD ( 1) C 1 - H 14 1.98794 -0.49473 188(v),186(v),49(v),47(v) 4. BD ( 1) C 1 - H 15 1.98794 -0.49473 187(v),186(v),49(v),47(v) 5. BD ( 1) C 2 - O 3 1.98961 -0.79726 90(v),190(v),183(v) 6. BD ( 1) C 2 - H 11 1.98594 -0.50366 185(v),67(v) 7. BD ( 1) C 2 - H 12 1.98594 -0.50366 184(v),67(v) 8. BD ( 1) O 3 - C 4 1.98961 -0.79726 46(v),182(v),193(v) 9. BD ( 1) C 4 - C 5 1.99046 -0.62120 186(v),66(v),68(v) 10. BD ( 1) C 4 - H 9 1.98594 -0.50366 194(v),67(v) 11. BD ( 1) C 4 - H 10 1.98594 -0.50366 195(v),67(v) 12. BD ( 1) C 5 - H 6 1.98397 -0.49775 189(v) 13. BD ( 1) C 5 - H 7 1.98794 -0.49473 191(v),189(v),93(v),91(v) 14. BD ( 1) C 5 - H 8 1.98794 -0.49473 192(v),189(v),93(v),91(v) 15. CR ( 1) C 1 1.99936 -10.01864 52(v) 16. CR ( 1) C 2 1.99927 -10.08934 186(g),189(v),25(v) 17. CR ( 1) O 3 1.99975 -18.92288 44(v),88(v) 18. CR ( 1) C 4 1.99927 -10.08934 189(g),186(v),113(v) 19. CR ( 1) C 5 1.99936 -10.01864 96(v) 20. LP ( 1) O 3 1.97060 -0.55864 44(v),88(v),182(v),190(v) 187(v),188(v),191(v),192(v) 183(r),193(r) 21. LP ( 2) O 3 1.91967 -0.28815 187(v),188(v),191(v),192(v) 45(v),89(v) 22. RY*( 1) C 1 0.00249 0.78542 23. RY*( 2) C 1 0.00078 0.83420 24. RY*( 3) C 1 0.00046 1.67386 25. RY*( 4) C 1 0.00026 0.76289 26. RY*( 5) C 1 0.00019 1.20643 27. RY*( 6) C 1 0.00013 1.36998 28. RY*( 7) C 1 0.00003 1.07016 29. RY*( 8) C 1 0.00001 0.37488 30. RY*( 9) C 1 0.00001 2.67859 31. RY*( 10) C 1 0.00001 2.28271 32. RY*( 11) C 1 0.00002 1.39545 33. RY*( 12) C 1 0.00000 1.71857 34. RY*( 13) C 1 0.00000 1.52781 35. RY*( 14) C 1 0.00000 2.72387 36. RY*( 15) C 1 0.00000 1.71267 37. RY*( 16) C 1 0.00000 2.56151 38. RY*( 17) C 1 0.00000 22.89829 39. RY*( 18) C 1 0.00000 3.02934 40. RY*( 19) C 1 0.00000 3.13885 41. RY*( 20) C 1 0.00000 2.92638 42. RY*( 21) C 1 0.00000 0.30001 43. RY*( 22) C 1 0.00000 3.15323 44. RY*( 1) C 2 0.00320 1.19910 45. RY*( 2) C 2 0.00200 1.32935 46. RY*( 3) C 2 0.00154 1.32797 47. RY*( 4) C 2 0.00135 0.94427 48. RY*( 5) C 2 0.00112 1.41885 49. RY*( 6) C 2 0.00067 1.67552 50. RY*( 7) C 2 0.00032 0.70218 51. RY*( 8) C 2 0.00025 0.96794 52. RY*( 9) C 2 0.00017 0.82723 53. RY*( 10) C 2 0.00005 1.33272 54. RY*( 11) C 2 0.00001 2.50698 55. RY*( 12) C 2 0.00001 1.72174 56. RY*( 13) C 2 0.00000 1.67119 57. RY*( 14) C 2 0.00001 2.98155 58. RY*( 15) C 2 0.00000 1.75570 59. RY*( 16) C 2 0.00000 2.60134 60. RY*( 17) C 2 0.00000 2.86118 61. RY*( 18) C 2 0.00000 3.26257 62. RY*( 19) C 2 0.00000 22.51228 63. RY*( 20) C 2 0.00001 3.05484 64. RY*( 21) C 2 0.00000 1.62194 65. RY*( 22) C 2 0.00000 2.81526 66. RY*( 1) O 3 0.00779 0.61842 67. RY*( 2) O 3 0.00383 0.87979 68. RY*( 3) O 3 0.00205 1.05215 69. RY*( 4) O 3 0.00064 1.22048 70. RY*( 5) O 3 0.00038 1.45009 71. RY*( 6) O 3 0.00021 2.57785 72. RY*( 7) O 3 0.00007 1.65001 73. RY*( 8) O 3 0.00008 2.66582 74. RY*( 9) O 3 0.00003 0.67559 75. RY*( 10) O 3 0.00004 1.95912 76. RY*( 11) O 3 0.00000 3.06190 77. RY*( 12) O 3 0.00000 4.78741 78. RY*( 13) O 3 0.00000 48.59289 79. RY*( 14) O 3 0.00000 6.49654 80. RY*( 15) O 3 0.00000 2.20228 81. RY*( 16) O 3 0.00000 6.76269 82. RY*( 17) O 3 0.00000 4.72573 83. RY*( 18) O 3 0.00000 7.45324 84. RY*( 19) O 3 0.00000 4.94654 85. RY*( 20) O 3 0.00000 6.94271 86. RY*( 21) O 3 0.00000 2.30691 87. RY*( 22) O 3 0.00000 6.25752 88. RY*( 1) C 4 0.00320 1.19910 89. RY*( 2) C 4 0.00200 1.32935 90. RY*( 3) C 4 0.00154 1.32797 91. RY*( 4) C 4 0.00135 0.94427 92. RY*( 5) C 4 0.00112 1.41885 93. RY*( 6) C 4 0.00067 1.67552 94. RY*( 7) C 4 0.00032 0.70218 95. RY*( 8) C 4 0.00025 0.96794 96. RY*( 9) C 4 0.00017 0.82723 97. RY*( 10) C 4 0.00005 1.33272 98. RY*( 11) C 4 0.00001 2.50698 99. RY*( 12) C 4 0.00001 1.72174 100. RY*( 13) C 4 0.00000 1.67119 101. RY*( 14) C 4 0.00001 2.98155 102. RY*( 15) C 4 0.00000 1.75570 103. RY*( 16) C 4 0.00000 2.60134 104. RY*( 17) C 4 0.00000 2.86118 105. RY*( 18) C 4 0.00000 3.26257 106. RY*( 19) C 4 0.00000 22.51228 107. RY*( 20) C 4 0.00001 3.05484 108. RY*( 21) C 4 0.00000 1.62194 109. RY*( 22) C 4 0.00000 2.81526 110. RY*( 1) C 5 0.00249 0.78542 111. RY*( 2) C 5 0.00078 0.83420 112. RY*( 3) C 5 0.00046 1.67386 113. RY*( 4) C 5 0.00026 0.76289 114. RY*( 5) C 5 0.00019 1.20643 115. RY*( 6) C 5 0.00013 1.36998 116. RY*( 7) C 5 0.00003 1.07016 117. RY*( 8) C 5 0.00001 0.37488 118. RY*( 9) C 5 0.00001 2.67859 119. RY*( 10) C 5 0.00001 2.28271 120. RY*( 11) C 5 0.00002 1.39545 121. RY*( 12) C 5 0.00000 1.71857 122. RY*( 13) C 5 0.00000 1.52781 123. RY*( 14) C 5 0.00000 2.72387 124. RY*( 15) C 5 0.00000 1.71267 125. RY*( 16) C 5 0.00000 2.56151 126. RY*( 17) C 5 0.00000 22.89829 127. RY*( 18) C 5 0.00000 3.02934 128. RY*( 19) C 5 0.00000 3.13885 129. RY*( 20) C 5 0.00000 2.92638 130. RY*( 21) C 5 0.00000 0.30001 131. RY*( 22) C 5 0.00000 3.15323 132. RY*( 1) H 6 0.00061 0.87691 133. RY*( 2) H 6 0.00015 1.94505 134. RY*( 3) H 6 0.00010 1.94423 135. RY*( 4) H 6 0.00006 2.08902 136. RY*( 5) H 6 0.00001 2.73794 137. RY*( 1) H 7 0.00121 0.96418 138. RY*( 2) H 7 0.00020 1.90887 139. RY*( 3) H 7 0.00011 2.03394 140. RY*( 4) H 7 0.00008 2.07201 141. RY*( 5) H 7 0.00004 2.64589 142. RY*( 1) H 8 0.00121 0.96418 143. RY*( 2) H 8 0.00020 1.90887 144. RY*( 3) H 8 0.00011 2.03394 145. RY*( 4) H 8 0.00008 2.07201 146. RY*( 5) H 8 0.00004 2.64589 147. RY*( 1) H 9 0.00212 0.64883 148. RY*( 2) H 9 0.00026 2.12247 149. RY*( 3) H 9 0.00009 2.17452 150. RY*( 4) H 9 0.00005 2.58258 151. RY*( 5) H 9 0.00004 2.37672 152. RY*( 1) H 10 0.00212 0.64883 153. RY*( 2) H 10 0.00026 2.12247 154. RY*( 3) H 10 0.00009 2.17452 155. RY*( 4) H 10 0.00005 2.58258 156. RY*( 5) H 10 0.00004 2.37672 157. RY*( 1) H 11 0.00212 0.64883 158. RY*( 2) H 11 0.00026 2.12247 159. RY*( 3) H 11 0.00009 2.17452 160. RY*( 4) H 11 0.00005 2.58258 161. RY*( 5) H 11 0.00004 2.37672 162. RY*( 1) H 12 0.00212 0.64883 163. RY*( 2) H 12 0.00026 2.12247 164. RY*( 3) H 12 0.00009 2.17452 165. RY*( 4) H 12 0.00005 2.58258 166. RY*( 5) H 12 0.00004 2.37672 167. RY*( 1) H 13 0.00061 0.87691 168. RY*( 2) H 13 0.00015 1.94505 169. RY*( 3) H 13 0.00010 1.94423 170. RY*( 4) H 13 0.00006 2.08902 171. RY*( 5) H 13 0.00001 2.73794 172. RY*( 1) H 14 0.00121 0.96418 173. RY*( 2) H 14 0.00020 1.90887 174. RY*( 3) H 14 0.00011 2.03394 175. RY*( 4) H 14 0.00008 2.07201 176. RY*( 5) H 14 0.00004 2.64589 177. RY*( 1) H 15 0.00121 0.96418 178. RY*( 2) H 15 0.00020 1.90887 179. RY*( 3) H 15 0.00011 2.03394 180. RY*( 4) H 15 0.00008 2.07201 181. RY*( 5) H 15 0.00004 2.64589 182. BD*( 1) C 1 - C 2 0.00816 0.39346 183. BD*( 1) C 1 - H 13 0.00406 0.39767 184. BD*( 1) C 1 - H 14 0.00876 0.40404 185. BD*( 1) C 1 - H 15 0.00876 0.40404 186. BD*( 1) C 2 - O 3 0.02206 0.30878 187. BD*( 1) C 2 - H 11 0.03036 0.38017 188. BD*( 1) C 2 - H 12 0.03036 0.38017 189. BD*( 1) O 3 - C 4 0.02206 0.30878 190. BD*( 1) C 4 - C 5 0.00816 0.39346 191. BD*( 1) C 4 - H 9 0.03036 0.38017 192. BD*( 1) C 4 - H 10 0.03036 0.38017 193. BD*( 1) C 5 - H 6 0.00406 0.39767 194. BD*( 1) C 5 - H 7 0.00876 0.40404 195. BD*( 1) C 5 - H 8 0.00876 0.40404 ------------------------------- Total Lewis 41.71090 ( 99.3117%) Valence non-Lewis 0.22504 ( 0.5358%) Rydberg non-Lewis 0.06407 ( 0.1525%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C4H10O1\ESSELMAN\09-Aug-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C4H10O di ethyl ether\\0,1\C\C,1,1.515754425\O,2,1.418546637,1,108.8613503\C,3,1 .418546637,2,113.2471747,1,180.,0\C,4,1.515754425,3,108.8613503,2,180. ,0\H,5,1.092606833,4,110.3003445,3,180.,0\H,5,1.091624471,4,110.650685 6,3,-60.02106946,0\H,5,1.091624471,4,110.6506856,3,60.02106946,0\H,4,1 .100078438,5,110.6112141,6,59.356812,0\H,4,1.100078438,5,110.6112141,6 ,-59.356812,0\H,2,1.100078438,1,110.6112141,3,120.643188,0\H,2,1.10007 8438,1,110.6112141,3,-120.643188,0\H,1,1.092606833,2,110.3003445,3,180 .,0\H,1,1.091624471,2,110.6506856,3,-60.02106946,0\H,1,1.091624471,2,1 10.6506856,3,60.02106946,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-23 3.7421445\RMSD=7.617e-09\Dipole=-0.3595134,0.,0.2784879\Quadrupole=-0. 105099,-0.3828498,0.4879487,0.,1.1485965,0.\PG=C02V [C2(O1),SGV(C4H2), X(H8)]\\@ The archive entry for this job was punched. A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 47.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 16:17:46 2026.