Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269150/Gau-96320.inp" -scrdir="/scratch/webmo-1704971/269150/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 96322. 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 8-Jul-2025 ****************************************** ---------------------------------------------------- #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; ----- C2H4O ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.50201 B2 1.20461 B3 1.11175 B4 1.08903 B5 1.09483 B6 1.09483 A1 124.7216 A2 115.22999 A3 110.95127 A4 109.43441 A5 109.43441 D1 180. D2 0. D3 121.73433 D4 -121.73433 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 1.502008 3 8 0 0.990104 0.000000 2.188141 4 1 0 -1.005697 0.000000 1.975896 5 1 0 1.017027 0.000000 -0.389408 6 1 0 -0.543048 -0.878093 -0.364279 7 1 0 -0.543048 0.878093 -0.364279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502008 0.000000 3 O 2.401722 1.204610 0.000000 4 H 2.217113 1.111754 2.007055 0.000000 5 H 1.089028 2.147510 2.577689 3.112246 0.000000 6 H 1.094828 2.132833 3.104264 2.541950 1.790395 7 H 1.094828 2.132833 3.104264 2.541950 1.790395 6 7 6 H 0.000000 7 H 1.756186 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H2O),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930618 -0.718578 0.000000 2 6 0 -0.000000 0.460395 0.000000 3 8 0 1.202280 0.385511 0.000000 4 1 0 -0.495790 1.455477 0.000000 5 1 0 -0.373592 -1.654369 0.000000 6 1 0 -1.582575 -0.668049 0.878093 7 1 0 -1.582575 -0.668049 -0.878093 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2679157 10.1629613 9.1151203 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 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 **** 5 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 **** 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 **** There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 73 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 105 basis functions, 158 primitive gaussians, 111 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7626392379 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 105 RedAO= T EigKep= 1.78D-04 NBF= 73 32 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 73 32 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=23445454. 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) = -153.885754888 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13185 -10.27092 -10.18679 -1.06242 -0.76380 Alpha occ. eigenvalues -- -0.59007 -0.48978 -0.45540 -0.44906 -0.40909 Alpha occ. eigenvalues -- -0.37776 -0.26921 Alpha virt. eigenvalues -- -0.03992 0.00298 0.02414 0.04413 0.04513 Alpha virt. eigenvalues -- 0.07349 0.07484 0.08843 0.12338 0.13011 Alpha virt. eigenvalues -- 0.14625 0.17076 0.21080 0.22721 0.24394 Alpha virt. eigenvalues -- 0.24772 0.27990 0.28749 0.38204 0.40455 Alpha virt. eigenvalues -- 0.42190 0.47620 0.48869 0.51986 0.53624 Alpha virt. eigenvalues -- 0.54958 0.59137 0.63092 0.63167 0.66754 Alpha virt. eigenvalues -- 0.74226 0.77000 0.80583 0.84456 1.00378 Alpha virt. eigenvalues -- 1.02014 1.04818 1.07035 1.08419 1.10564 Alpha virt. eigenvalues -- 1.12969 1.24410 1.32799 1.34337 1.42705 Alpha virt. eigenvalues -- 1.51353 1.52009 1.63439 1.65579 1.76349 Alpha virt. eigenvalues -- 1.85968 1.89315 1.96931 1.98023 2.16023 Alpha virt. eigenvalues -- 2.18835 2.20338 2.29828 2.32643 2.40430 Alpha virt. eigenvalues -- 2.45001 2.53916 2.63480 2.68109 2.71896 Alpha virt. eigenvalues -- 2.78239 2.80245 3.07540 3.11246 3.22820 Alpha virt. eigenvalues -- 3.27244 3.28987 3.31571 3.33857 3.44525 Alpha virt. eigenvalues -- 3.44930 3.52767 3.66309 3.93967 4.17758 Alpha virt. eigenvalues -- 4.22798 4.40049 5.02476 5.14682 5.95946 Alpha virt. eigenvalues -- 6.78241 6.82280 7.00408 7.18000 7.18945 Alpha virt. eigenvalues -- 23.93045 24.01332 49.93411 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13185 -10.27092 -10.18679 -1.06242 -0.76380 1 1 C 1S -0.00000 0.00091 0.56291 -0.00951 -0.09970 2 2S 0.00003 0.00069 0.46312 -0.01467 -0.15445 3 2PX 0.00011 0.00037 0.00007 0.00850 0.00647 4 2PY 0.00007 0.00038 0.00013 0.00577 0.02027 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00011 0.00105 0.02031 0.03741 0.40275 7 3PX -0.00046 -0.00091 -0.00078 0.01498 0.01543 8 3PY -0.00043 -0.00066 -0.00021 0.01313 0.03724 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00393 -0.00159 -0.00797 0.04110 0.22395 11 4PX -0.00264 -0.00242 -0.00179 0.01566 -0.00516 12 4PY -0.00021 -0.00092 -0.00102 0.00772 0.00987 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00628 0.00245 -0.00666 -0.04341 0.07830 15 5PX 0.00155 0.00009 -0.00019 -0.01110 0.01125 16 5PY 0.00124 0.00121 -0.00034 -0.00926 0.00869 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00001 -0.00008 -0.00005 -0.00124 -0.00177 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00008 0.00001 0.00005 0.00026 -0.00111 22 6D-2 -0.00000 0.00006 -0.00011 0.00171 0.00283 23 7D 0 0.00016 0.00161 0.00121 0.00076 -0.00210 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00095 0.00048 0.00008 0.00431 -0.00388 27 7D-2 -0.00056 -0.00105 -0.00084 0.00568 0.00586 28 2 C 1S -0.00000 0.56298 -0.00092 -0.06559 -0.04524 29 2S 0.00001 0.46316 -0.00082 -0.09956 -0.07080 30 2PX 0.00026 0.00004 -0.00032 0.09154 -0.07657 31 2PY -0.00005 -0.00016 -0.00046 -0.00715 -0.03699 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00054 0.02075 0.00096 0.25926 0.19215 34 3PX -0.00001 0.00457 0.00048 0.10380 -0.10363 35 3PY 0.00025 0.00056 0.00099 -0.01057 -0.05833 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.01037 0.00439 0.00287 0.01833 0.13266 38 4PX 0.00419 0.00383 0.00039 0.00058 -0.03017 39 4PY -0.00314 -0.00064 -0.00021 0.01748 -0.02317 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00770 -0.00345 0.00304 0.05773 -0.06022 42 5PX -0.00017 0.00116 -0.00034 0.00227 0.00412 43 5PY 0.00147 -0.00065 -0.00063 -0.01041 0.01697 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00023 -0.00105 -0.00002 -0.01099 -0.00290 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00024 0.00089 0.00000 0.01580 -0.00602 49 6D-2 0.00002 -0.00016 0.00009 -0.00157 0.00540 50 7D 0 -0.00097 -0.00221 0.00004 -0.00133 -0.00385 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00105 0.00127 0.00013 0.01496 -0.00284 54 7D-2 -0.00029 -0.00160 -0.00323 -0.00290 0.00950 55 3 O 1S 0.55130 -0.00010 0.00000 -0.10683 0.02963 56 2S 0.46975 -0.00012 0.00002 -0.17093 0.04793 57 2PX -0.00121 -0.00073 -0.00006 -0.07790 -0.00331 58 2PY 0.00007 0.00002 -0.00005 0.00421 -0.01057 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01397 0.00157 -0.00013 0.49236 -0.14313 61 3PX -0.00034 0.00206 0.00034 -0.11518 -0.00368 62 3PY -0.00001 -0.00001 0.00022 0.00666 -0.01569 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.01272 -0.01368 -0.00134 0.34300 -0.12458 65 4PX 0.00335 0.00797 0.00030 -0.05128 -0.00280 66 4PY 0.00047 -0.00009 0.00135 0.00014 -0.00969 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.00137 0.00086 0.00022 -0.01720 -0.00869 69 5PX 0.00065 -0.00216 -0.00022 -0.00090 0.00710 70 5PY -0.00004 0.00001 -0.00059 -0.00071 0.00237 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00016 -0.00017 0.00006 -0.00357 0.00015 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00026 0.00024 0.00001 0.00742 -0.00072 76 6D-2 0.00000 -0.00001 0.00008 -0.00091 0.00098 77 7D 0 0.00038 0.00172 -0.00016 -0.00507 -0.00054 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00038 -0.00261 -0.00019 0.01263 -0.00014 81 7D-2 -0.00012 0.00016 -0.00054 -0.00124 0.00289 82 4 H 1S -0.00015 0.00027 -0.00020 0.01720 0.03397 83 2S -0.00132 -0.00464 -0.00226 0.02065 0.04271 84 3S 0.00142 0.00307 0.00081 -0.00854 -0.00234 85 4PX -0.00058 -0.00084 0.00015 0.00436 0.00068 86 4PY 0.00026 0.00185 0.00068 -0.00297 -0.00836 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 H 1S -0.00008 -0.00005 0.00028 0.00519 0.06632 89 2S 0.00022 0.00041 -0.00295 0.00749 0.08227 90 3S 0.00028 0.00003 0.00347 -0.00267 -0.00749 91 4PX 0.00014 -0.00002 0.00113 -0.00058 -0.00698 92 4PY -0.00001 0.00002 -0.00160 0.00214 0.01278 93 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 6 H 1S -0.00003 -0.00014 0.00017 0.00315 0.07299 95 2S 0.00031 -0.00097 -0.00388 0.00014 0.08879 96 3S -0.00047 -0.00026 0.00354 0.00180 -0.00900 97 4PX 0.00003 -0.00018 -0.00130 -0.00002 0.00922 98 4PY -0.00007 0.00012 0.00021 0.00038 0.00044 99 4PZ -0.00003 0.00017 0.00170 -0.00049 -0.01224 100 7 H 1S -0.00003 -0.00014 0.00017 0.00315 0.07299 101 2S 0.00031 -0.00097 -0.00388 0.00014 0.08879 102 3S -0.00047 -0.00026 0.00354 0.00180 -0.00900 103 4PX 0.00003 -0.00018 -0.00130 -0.00002 0.00922 104 4PY -0.00007 0.00012 0.00021 0.00038 0.00044 105 4PZ 0.00003 -0.00017 -0.00170 0.00049 0.01224 6 7 8 9 10 O O O O O Eigenvalues -- -0.59007 -0.48978 -0.45540 -0.44906 -0.40909 1 1 C 1S 0.03946 -0.00783 0.00000 0.00499 -0.00184 2 2S 0.06162 -0.01199 0.00000 0.00772 -0.00293 3 2PX 0.02597 -0.13202 0.00000 0.03917 0.13357 4 2PY 0.07465 -0.01633 0.00000 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0.01751 45 6D 0 0.00257 46 6D+1 0.00561 47 6D-1 0.00047 48 6D+2 0.01009 49 6D-2 0.01516 50 7D 0 0.00111 51 7D+1 0.03362 52 7D-1 0.00466 53 7D+2 0.02935 54 7D-2 0.09236 55 3 O 1S 1.08396 56 2S 0.90910 57 2PX 0.31532 58 2PY 0.39338 59 2PZ 0.25847 60 3S 1.02306 61 3PX 0.65925 62 3PY 0.78918 63 3PZ 0.55536 64 4S 0.87258 65 4PX 0.32560 66 4PY 0.57970 67 4PZ 0.46312 68 5S 0.03727 69 5PX -0.00468 70 5PY 0.04952 71 5PZ 0.01809 72 6D 0 0.00050 73 6D+1 0.00077 74 6D-1 0.00000 75 6D+2 0.00158 76 6D-2 0.00063 77 7D 0 0.00165 78 7D+1 0.01362 79 7D-1 0.00003 80 7D+2 0.00538 81 7D-2 0.00790 82 4 H 1S 0.27777 83 2S 0.51390 84 3S 0.10504 85 4PX 0.00496 86 4PY 0.01522 87 4PZ 0.00292 88 5 H 1S 0.27768 89 2S 0.48925 90 3S 0.06582 91 4PX 0.00713 92 4PY 0.01316 93 4PZ 0.00483 94 6 H 1S 0.27450 95 2S 0.49156 96 3S 0.07228 97 4PX 0.00904 98 4PY 0.00459 99 4PZ 0.01147 100 7 H 1S 0.27450 101 2S 0.49156 102 3S 0.07228 103 4PX 0.00904 104 4PY 0.00459 105 4PZ 0.01147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009273 0.316382 -0.071199 -0.067163 0.420339 0.400011 2 C 0.316382 4.713970 0.418200 0.392937 -0.045555 -0.034239 3 O -0.071199 0.418200 8.078395 -0.071358 0.007454 -0.000576 4 H -0.067163 0.392937 -0.071358 0.660083 0.005977 -0.000332 5 H 0.420339 -0.045555 0.007454 0.005977 0.516893 -0.023621 6 H 0.400011 -0.034239 -0.000576 -0.000332 -0.023621 0.553323 7 H 0.400011 -0.034239 -0.000576 -0.000332 -0.023621 -0.031131 7 1 C 0.400011 2 C -0.034239 3 O -0.000576 4 H -0.000332 5 H -0.023621 6 H -0.031131 7 H 0.553323 Mulliken charges: 1 1 C -0.407655 2 C 0.272545 3 O -0.360340 4 H 0.080189 5 H 0.142133 6 H 0.136565 7 H 0.136565 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007607 2 C 0.352733 3 O -0.360340 Electronic spatial extent (au): = 167.8028 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8946 Y= -0.3389 Z= 0.0000 Tot= 2.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4193 YY= -18.0687 ZZ= -18.0837 XY= -0.8232 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2287 YY= 1.1219 ZZ= 1.1069 XY= -0.8232 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5360 YYY= 0.7824 ZZZ= -0.0000 XYY= 0.3747 XXY= -1.2018 XXZ= -0.0000 XZZ= 0.2563 YZZ= 0.3469 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8672 YYYY= -70.2816 ZZZZ= -24.4671 XXXY= -24.0030 XXXZ= 0.0000 YYYX= -24.9791 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -34.5349 XXZZ= -22.0133 YYZZ= -16.9210 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.9416 N-N= 6.976263923795D+01 E-N=-4.995021617902D+02 KE= 1.532825896594D+02 Symmetry A' KE= 1.475652553565D+02 Symmetry A" KE= 5.717334302876D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.131846 29.128949 2 O -10.270924 15.956920 3 O -10.186789 15.953555 4 O -1.062417 2.731266 5 O -0.763802 1.469276 6 O -0.590066 1.536132 7 O -0.489775 1.544463 8 O -0.455397 1.113221 9 O -0.449056 1.986835 10 O -0.409095 1.287878 11 O -0.377763 1.745446 12 O -0.269213 2.187355 13 V -0.039916 1.772658 14 V 0.002978 0.342199 15 V 0.024137 0.310623 16 V 0.044130 0.243407 17 V 0.045130 0.258602 18 V 0.073495 0.263641 19 V 0.074839 0.339766 20 V 0.088434 0.267351 21 V 0.123378 0.481546 22 V 0.130108 0.638077 23 V 0.146254 0.439536 24 V 0.170763 0.861757 25 V 0.210796 0.652287 26 V 0.227210 0.778654 27 V 0.243941 0.704282 28 V 0.247722 0.710883 29 V 0.279897 1.325597 30 V 0.287487 0.932063 31 V 0.382043 1.040781 32 V 0.404550 0.860166 33 V 0.421897 1.152966 34 V 0.476195 1.645465 35 V 0.488692 1.312390 36 V 0.519856 1.539537 37 V 0.536245 1.482680 38 V 0.549576 1.684402 39 V 0.591372 1.845138 40 V 0.630924 1.401344 41 V 0.631673 1.840298 42 V 0.667540 1.674887 43 V 0.742263 1.371942 44 V 0.770000 2.287011 45 V 0.805834 1.748537 46 V 0.844556 1.905607 47 V 1.003780 1.937925 48 V 1.020138 1.664715 49 V 1.048179 1.969951 50 V 1.070346 1.818770 51 V 1.084187 2.273379 52 V 1.105638 1.922391 53 V 1.129685 2.516243 54 V 1.244102 2.315548 55 V 1.327988 2.756441 56 V 1.343367 2.778693 57 V 1.427053 2.088309 58 V 1.513531 3.897837 59 V 1.520093 2.316610 60 V 1.634389 2.464777 61 V 1.655787 2.382332 62 V 1.763493 2.568178 63 V 1.859678 2.563602 64 V 1.893148 2.871729 65 V 1.969308 3.105259 66 V 1.980235 3.491501 67 V 2.160228 3.610027 68 V 2.188349 3.747422 69 V 2.203384 3.961117 70 V 2.298281 4.176052 71 V 2.326428 3.140618 72 V 2.404303 3.438357 73 V 2.450013 3.471455 74 V 2.539163 4.108075 75 V 2.634800 4.007031 76 V 2.681089 4.058118 77 V 2.718962 4.339446 78 V 2.782394 4.572711 79 V 2.802453 5.961862 80 V 3.075405 5.874881 81 V 3.112462 5.647661 82 V 3.228196 5.724944 83 V 3.272440 5.835034 84 V 3.289869 5.272883 85 V 3.315714 5.184361 86 V 3.338567 5.750429 87 V 3.445252 5.190843 88 V 3.449299 5.812011 89 V 3.527669 5.980582 90 V 3.663093 5.754860 91 V 3.939673 6.628240 92 V 4.177585 6.208240 93 V 4.227976 6.421357 94 V 4.400489 7.212560 95 V 5.024763 11.779018 96 V 5.146824 11.753004 97 V 5.959459 12.308461 98 V 6.782412 10.193320 99 V 6.822797 10.240424 100 V 7.004077 10.431139 101 V 7.179995 10.587179 102 V 7.189454 10.639688 103 V 23.930445 60.343628 104 V 24.013324 60.443247 105 V 49.934105 123.700932 Total kinetic energy from orbitals= 1.532825896594D+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: C2H4O Storage needed: 33615 in NPA, 44491 in NBO ( 104857285 available) GSVD: LWork= 3591 too small for GESVD, short by 10746 words or 10746 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.04951 2 C 1 S Val( 2S) 1.12854 -0.29519 3 C 1 S Ryd( 3S) 0.00139 0.67316 4 C 1 S Ryd( 4S) 0.00024 0.79282 5 C 1 S Ryd( 5S) 0.00000 23.35416 6 C 1 px Val( 2p) 1.18171 -0.12362 7 C 1 px Ryd( 3p) 0.00185 0.59656 8 C 1 px Ryd( 4p) 0.00010 0.73687 9 C 1 px Ryd( 5p) 0.00002 2.51513 10 C 1 py Val( 2p) 1.15155 -0.12552 11 C 1 py Ryd( 3p) 0.00099 0.59561 12 C 1 py Ryd( 4p) 0.00020 0.63980 13 C 1 py Ryd( 5p) 0.00008 2.51061 14 C 1 pz Val( 2p) 1.20684 -0.12595 15 C 1 pz Ryd( 3p) 0.00015 0.53706 16 C 1 pz Ryd( 4p) 0.00001 0.65409 17 C 1 pz Ryd( 5p) 0.00003 2.55515 18 C 1 dxy Ryd( 3d) 0.00155 1.94532 19 C 1 dxy Ryd( 4d) 0.00010 3.00973 20 C 1 dxz Ryd( 3d) 0.00150 1.76344 21 C 1 dxz Ryd( 4d) 0.00001 2.92731 22 C 1 dyz Ryd( 3d) 0.00033 1.38114 23 C 1 dyz Ryd( 4d) 0.00008 2.62058 24 C 1 dx2y2 Ryd( 3d) 0.00069 1.60344 25 C 1 dx2y2 Ryd( 4d) 0.00015 2.79665 26 C 1 dz2 Ryd( 3d) 0.00108 1.73841 27 C 1 dz2 Ryd( 4d) 0.00003 2.91755 28 C 2 S Cor( 1S) 1.99956 -10.15151 29 C 2 S Val( 2S) 0.93560 -0.22356 30 C 2 S Ryd( 3S) 0.00968 0.65933 31 C 2 S Ryd( 4S) 0.00012 3.84154 32 C 2 S Ryd( 5S) 0.00002 19.52438 33 C 2 px Val( 2p) 0.82769 -0.02332 34 C 2 px Ryd( 4p) 0.01349 1.03322 35 C 2 px Ryd( 3p) 0.00051 0.44028 36 C 2 px Ryd( 5p) 0.00012 2.36860 37 C 2 py Val( 2p) 1.06262 -0.08044 38 C 2 py Ryd( 4p) 0.00126 1.20944 39 C 2 py Ryd( 3p) 0.00063 0.38302 40 C 2 py Ryd( 5p) 0.00019 2.24833 41 C 2 pz Val( 2p) 0.69316 -0.13330 42 C 2 pz Ryd( 4p) 0.00108 0.74740 43 C 2 pz Ryd( 3p) 0.00042 0.28047 44 C 2 pz Ryd( 5p) 0.00017 2.32450 45 C 2 dxy Ryd( 4d) 0.00218 3.23348 46 C 2 dxy Ryd( 3d) 0.00001 2.83218 47 C 2 dxz Ryd( 4d) 0.00114 2.87397 48 C 2 dxz Ryd( 3d) 0.00006 2.14172 49 C 2 dyz Ryd( 4d) 0.00011 2.59896 50 C 2 dyz Ryd( 3d) 0.00002 1.98091 51 C 2 dx2y2 Ryd( 4d) 0.00133 3.27045 52 C 2 dx2y2 Ryd( 3d) 0.00004 2.62552 53 C 2 dz2 Ryd( 4d) 0.00022 2.92016 54 C 2 dz2 Ryd( 3d) 0.00005 2.36314 55 O 3 S Cor( 1S) 1.99975 -18.86831 56 O 3 S Val( 2S) 1.70220 -0.90908 57 O 3 S Ryd( 3S) 0.00235 1.01185 58 O 3 S Ryd( 4S) 0.00016 1.37210 59 O 3 S Ryd( 5S) 0.00000 49.50667 60 O 3 px Val( 2p) 1.58678 -0.31989 61 O 3 px Ryd( 3p) 0.00069 0.67311 62 O 3 px Ryd( 4p) 0.00016 0.91794 63 O 3 px Ryd( 5p) 0.00010 5.58121 64 O 3 py Val( 2p) 1.87505 -0.27821 65 O 3 py Ryd( 3p) 0.00632 0.58767 66 O 3 py Ryd( 4p) 0.00003 0.91484 67 O 3 py Ryd( 5p) 0.00000 5.04868 68 O 3 pz Val( 2p) 1.34150 -0.26357 69 O 3 pz Ryd( 3p) 0.00053 0.49622 70 O 3 pz Ryd( 4p) 0.00000 0.86696 71 O 3 pz Ryd( 5p) 0.00001 4.95733 72 O 3 dxy Ryd( 3d) 0.00539 1.74717 73 O 3 dxy Ryd( 4d) 0.00012 6.93927 74 O 3 dxz Ryd( 3d) 0.00521 1.56372 75 O 3 dxz Ryd( 4d) 0.00001 6.83981 76 O 3 dyz Ryd( 3d) 0.00004 1.49283 77 O 3 dyz Ryd( 4d) 0.00000 6.70982 78 O 3 dx2y2 Ryd( 3d) 0.00701 2.02091 79 O 3 dx2y2 Ryd( 4d) 0.00001 6.98251 80 O 3 dz2 Ryd( 3d) 0.00212 1.69788 81 O 3 dz2 Ryd( 4d) 0.00001 6.83080 82 H 4 S Val( 1S) 0.89886 -0.04067 83 H 4 S Ryd( 2S) 0.00319 0.42778 84 H 4 S Ryd( 3S) 0.00011 2.16186 85 H 4 px Ryd( 2p) 0.00017 2.26594 86 H 4 py Ryd( 2p) 0.00074 2.56301 87 H 4 pz Ryd( 2p) 0.00007 1.68961 88 H 5 S Val( 1S) 0.77581 0.02116 89 H 5 S Ryd( 2S) 0.00176 0.86382 90 H 5 S Ryd( 3S) 0.00008 1.87188 91 H 5 px Ryd( 2p) 0.00017 2.16498 92 H 5 py Ryd( 2p) 0.00023 2.62848 93 H 5 pz Ryd( 2p) 0.00013 1.87778 94 H 6 S Val( 1S) 0.77508 0.00214 95 H 6 S Ryd( 2S) 0.00090 0.70339 96 H 6 S Ryd( 3S) 0.00009 1.99414 97 H 6 px Ryd( 2p) 0.00016 2.22115 98 H 6 py Ryd( 2p) 0.00012 1.91745 99 H 6 pz Ryd( 2p) 0.00020 2.44854 100 H 7 S Val( 1S) 0.77508 0.00214 101 H 7 S Ryd( 2S) 0.00090 0.70339 102 H 7 S Ryd( 3S) 0.00009 1.99414 103 H 7 px Ryd( 2p) 0.00016 2.22115 104 H 7 py Ryd( 2p) 0.00012 1.91745 105 H 7 pz Ryd( 2p) 0.00020 2.44854 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67856 1.99933 4.66864 0.01058 6.67856 C 2 0.44852 1.99956 3.51906 0.03286 5.55148 O 3 -0.53555 1.99975 6.50553 0.03026 8.53555 H 4 0.09686 0.00000 0.89886 0.00428 0.90314 H 5 0.22182 0.00000 0.77581 0.00236 0.77818 H 6 0.22345 0.00000 0.77508 0.00147 0.77655 H 7 0.22345 0.00000 0.77508 0.00147 0.77655 ======================================================================= * Total * -0.00000 5.99865 17.91806 0.08329 24.00000 Natural Population -------------------------------------------------------- Core 5.99865 ( 99.9775% of 6) Valence 17.91806 ( 99.5448% of 18) Natural Minimal Basis 23.91671 ( 99.6530% of 24) Natural Rydberg Basis 0.08329 ( 0.3470% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.94)2p( 2.58)3S( 0.01)4p( 0.02) O 3 [core]2S( 1.70)2p( 4.80)3p( 0.01)3d( 0.02) H 4 1S( 0.90) H 5 1S( 0.78) H 6 1S( 0.78) H 7 1S( 0.78) 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 23.32623 0.67377 3 8 0 1 2 1 0.07 2(2) 1.90 23.32623 0.67377 3 8 0 1 2 1 0.07 3(1) 1.80 23.76665 0.23335 3 7 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99864 ( 99.977% of 6) Valence Lewis 17.76801 ( 98.711% of 18) ================== ============================ Total Lewis 23.76665 ( 99.028% of 24) ----------------------------------------------------- Valence non-Lewis 0.19442 ( 0.810% of 24) Rydberg non-Lewis 0.03893 ( 0.162% of 24) ================== ============================ Total non-Lewis 0.23335 ( 0.972% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99435) BD ( 1) C 1 - C 2 ( 51.74%) 0.7193* C 1 s( 28.05%)p 2.56( 71.82%)d 0.00( 0.13%) 0.0002 0.5291 -0.0215 -0.0040 -0.0002 0.5298 -0.0066 -0.0064 0.0009 0.6611 -0.0173 -0.0092 0.0008 0.0000 0.0000 0.0000 0.0000 0.0317 -0.0027 -0.0000 -0.0000 0.0000 -0.0000 -0.0087 0.0007 -0.0147 -0.0015 ( 48.26%) 0.6947* C 2 s( 37.63%)p 1.66( 62.33%)d 0.00( 0.04%) 0.0001 0.6135 -0.0039 -0.0005 0.0008 -0.4651 0.0080 0.0087 0.0011 -0.6377 -0.0002 0.0116 0.0022 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0005 -0.0050 0.0038 2. (1.98971) BD ( 1) C 1 - H 5 ( 61.21%) 0.7823* C 1 s( 25.28%)p 2.95( 74.65%)d 0.00( 0.07%) -0.0000 -0.5027 -0.0090 -0.0015 -0.0003 -0.4321 -0.0130 0.0013 -0.0004 0.7481 0.0006 0.0061 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0173 0.0073 0.0000 0.0000 -0.0000 0.0000 0.0089 0.0021 0.0158 0.0013 ( 38.79%) 0.6228* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0025 -0.0003 0.0094 -0.0140 0.0000 3. (1.96984) BD ( 1) C 1 - H 6 ( 60.81%) 0.7798* C 1 s( 23.36%)p 3.28( 76.54%)d 0.00( 0.10%) 0.0001 -0.4832 -0.0073 -0.0001 0.0001 0.5150 -0.0002 0.0026 -0.0015 -0.0271 -0.0125 0.0025 -0.0017 -0.7066 -0.0052 -0.0007 -0.0009 0.0027 0.0008 0.0243 0.0019 -0.0115 0.0051 -0.0085 -0.0012 -0.0144 -0.0023 ( 39.19%) 0.6260* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 -0.0097 0.0008 0.0123 4. (1.96984) BD ( 1) C 1 - H 7 ( 60.81%) 0.7798* C 1 s( 23.36%)p 3.28( 76.54%)d 0.00( 0.10%) 0.0001 -0.4832 -0.0073 -0.0001 0.0001 0.5150 -0.0002 0.0026 -0.0015 -0.0271 -0.0125 0.0025 -0.0017 0.7066 0.0052 0.0007 0.0009 0.0027 0.0008 -0.0243 -0.0019 0.0115 -0.0051 -0.0085 -0.0012 -0.0144 -0.0023 ( 39.19%) 0.6260* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 -0.0097 0.0008 -0.0123 5. (1.99817) BD ( 1) C 2 - O 3 ( 34.37%) 0.5863* C 2 s( 32.70%)p 2.05( 67.17%)d 0.00( 0.13%) 0.0000 0.5673 -0.0720 -0.0002 -0.0026 0.8144 -0.0770 0.0010 -0.0004 -0.0490 -0.0099 0.0050 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0014 0.0000 0.0000 0.0000 0.0000 0.0317 -0.0043 -0.0142 0.0063 ( 65.63%) 0.8101* O 3 s( 41.97%)p 1.37( 57.48%)d 0.01( 0.55%) 0.0000 0.6472 -0.0274 0.0022 -0.0001 -0.7558 0.0171 0.0007 0.0016 0.0575 -0.0019 0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0654 0.0028 -0.0341 -0.0019 6. (1.99132) BD ( 2) C 2 - O 3 ( 33.21%) 0.5763* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0388 0.0224 0.0144 0.0000 0.0000 0.0377 0.0055 -0.0004 0.0042 0.0000 0.0000 0.0000 0.0000 ( 66.79%) 0.8173* O 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0139 0.0005 -0.0032 0.0000 0.0000 -0.0618 -0.0006 0.0040 -0.0002 0.0000 0.0000 0.0000 0.0000 7. (1.98714) BD ( 1) C 2 - H 4 ( 56.77%) 0.7534* C 2 s( 30.12%)p 2.32( 69.82%)d 0.00( 0.07%) -0.0001 0.5467 0.0472 0.0004 0.0006 -0.3313 -0.0145 0.0050 -0.0020 0.7667 0.0158 -0.0110 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0193 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0008 -0.0070 -0.0004 ( 43.23%) 0.6575* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0118 0.0005 0.0099 -0.0253 0.0000 8. (1.99933) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 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 9. (1.99956) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 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 10. (1.99975) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 11. (1.98444) LP ( 1) O 3 s( 58.06%)p 0.72( 41.85%)d 0.00( 0.09%) -0.0004 0.7618 0.0154 -0.0012 0.0001 0.6448 -0.0048 -0.0029 0.0057 -0.0518 -0.0006 -0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0037 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0246 -0.0006 0.0171 0.0008 12. (1.88320) LP ( 2) O 3 s( 0.02%)p99.99( 99.71%)d18.38( 0.28%) 0.0001 -0.0021 0.0094 0.0077 -0.0001 -0.0778 -0.0059 0.0037 0.0013 -0.9953 -0.0207 -0.0022 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0521 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0077 -0.0004 -0.0008 -0.0003 13. (0.00214) RY*( 1) C 1 s( 17.80%)p 4.39( 78.21%)d 0.22( 3.99%) -0.0000 -0.0036 0.3996 0.1352 -0.0083 -0.0040 0.8610 -0.0551 -0.0465 0.0208 -0.1746 -0.0629 -0.0249 0.0000 0.0000 -0.0000 0.0000 -0.0296 -0.0701 -0.0000 -0.0000 0.0000 -0.0000 -0.0464 -0.1317 -0.1163 0.0332 14. (0.00093) RY*( 2) C 1 s( 42.29%)p 0.30( 12.84%)d 1.06( 44.87%) -0.0000 -0.0015 0.5035 -0.4115 0.0041 0.0136 -0.2334 -0.2014 -0.0102 0.0100 0.0108 -0.1303 0.1261 0.0000 0.0000 -0.0000 0.0000 -0.1491 0.0451 -0.0000 -0.0000 0.0000 -0.0000 0.5315 -0.3285 -0.1448 0.1142 15. (0.00032) RY*( 3) C 1 s( 5.04%)p17.18( 86.62%)d 1.66( 8.34%) -0.0000 -0.0026 0.1820 0.1307 -0.0138 0.0272 0.0789 -0.0681 -0.0268 0.0208 0.8928 -0.1832 -0.1506 0.0000 0.0000 -0.0000 0.0000 -0.2212 0.0780 -0.0000 -0.0000 0.0000 -0.0000 -0.0651 0.0967 0.1215 -0.0093 16. (0.00026) RY*( 4) C 1 s( 0.00%)p 1.00( 48.68%)d 1.05( 51.32%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 0.5834 -0.1880 0.3322 -0.0000 0.0000 -0.6415 -0.0493 -0.1463 -0.2791 0.0000 0.0000 0.0000 -0.0000 17. (0.00020) RY*( 5) C 1 s( 17.55%)p 2.45( 42.93%)d 2.25( 39.52%) -0.0000 0.0074 -0.1646 0.3823 0.0464 0.0182 0.1163 0.0472 0.1239 0.0119 0.0295 0.3881 0.4962 -0.0000 -0.0000 -0.0000 -0.0000 -0.3874 0.2758 0.0000 0.0000 -0.0000 0.0000 0.3709 -0.0651 0.1651 0.0039 18. (0.00000) RY*( 6) C 1 s( 0.73%)p99.99( 98.76%)d 0.71( 0.51%) 19. (0.00000) RY*( 7) C 1 s( 99.79%)p 0.00( 0.13%)d 0.00( 0.09%) 20. (0.00000) RY*( 8) C 1 s( 35.29%)p 1.75( 61.89%)d 0.08( 2.82%) 21. (0.00000) RY*( 9) C 1 s( 47.22%)p 1.03( 48.64%)d 0.09( 4.14%) 22. (0.00000) RY*(10) C 1 s( 9.13%)p 9.94( 90.81%)d 0.01( 0.06%) 23. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 98.12%)d 0.02( 1.88%) 24. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(13) C 1 s( 3.77%)p 5.03( 18.97%)d20.47( 77.26%) 26. (0.00000) RY*(14) C 1 s( 0.78%)p 6.76( 5.25%)d99.99( 93.97%) 27. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 47.80%)d 1.09( 52.20%) 28. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 29. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 1.10%)d89.98( 98.90%) 30. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 4.33%)d22.09( 95.67%) 31. (0.00000) RY*(19) C 1 s( 11.18%)p 4.21( 47.06%)d 3.74( 41.76%) 32. (0.00000) RY*(20) C 1 s( 6.39%)p 0.54( 3.42%)d14.12( 90.19%) 33. (0.00000) RY*(21) C 1 s( 2.39%)p 1.92( 4.61%)d38.85( 93.00%) 34. (0.00000) RY*(22) C 1 s( 0.61%)p 0.27( 0.16%)d99.99( 99.22%) 35. (0.01206) RY*( 1) C 2 s( 25.35%)p 2.94( 74.56%)d 0.00( 0.08%) -0.0000 0.0496 0.5003 0.0021 -0.0271 0.0915 0.8547 -0.0358 -0.0516 -0.0116 0.0504 -0.0087 0.0001 0.0000 0.0000 0.0000 0.0000 0.0134 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0219 0.0044 0.0038 -0.0085 36. (0.00438) RY*( 2) C 2 s( 28.33%)p 0.90( 25.50%)d 1.63( 46.17%) -0.0000 -0.0030 0.5313 -0.0309 0.0050 0.0193 -0.3164 -0.2026 -0.0474 -0.0488 -0.0756 -0.3133 0.0704 0.0000 0.0000 0.0000 0.0000 -0.6634 0.0163 0.0000 0.0000 0.0000 0.0000 -0.1301 0.0605 0.0140 0.0233 37. (0.00139) RY*( 3) C 2 s( 1.39%)p57.71( 80.32%)d13.14( 18.29%) -0.0000 -0.0061 0.0755 0.0903 0.0042 0.0263 -0.1017 0.3713 -0.2107 -0.0178 0.7728 -0.0512 0.0986 0.0000 0.0000 0.0000 0.0000 0.0331 0.0079 0.0000 0.0000 0.0000 0.0000 -0.4221 -0.0455 0.0171 -0.0348 38. (0.00098) RY*( 4) C 2 s( 0.00%)p 1.00( 36.98%)d 1.70( 63.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0472 0.5143 -0.1671 0.2742 0.0000 0.0000 0.6720 0.2440 0.3318 0.0950 0.0000 0.0000 0.0000 0.0000 39. (0.00037) RY*( 5) C 2 s( 27.94%)p 1.72( 48.07%)d 0.86( 23.99%) -0.0000 -0.0041 0.0298 0.5277 0.0061 -0.0086 -0.0216 0.0218 -0.1655 -0.0056 0.1639 0.3975 -0.5171 0.0000 0.0000 0.0000 0.0000 -0.3046 -0.0888 0.0000 0.0000 0.0000 0.0000 0.3294 0.1192 0.0687 -0.1089 40. (0.00013) RY*( 6) C 2 s( 25.97%)p 2.37( 61.55%)d 0.48( 12.48%) 0.0000 -0.0063 0.4988 0.0876 -0.0572 0.0218 -0.2643 0.4894 -0.1511 -0.0066 -0.4430 0.2940 0.0134 0.0000 0.0000 0.0000 0.0000 0.3142 -0.0597 0.0000 0.0000 0.0000 0.0000 -0.1320 -0.0680 0.0061 -0.0202 41. (0.00002) RY*( 7) C 2 s( 13.38%)p 2.30( 30.82%)d 4.17( 55.81%) 42. (0.00000) RY*( 8) C 2 s( 30.87%)p 1.89( 58.48%)d 0.34( 10.65%) 43. (0.00000) RY*( 9) C 2 s( 9.94%)p 8.48( 84.24%)d 0.59( 5.83%) 44. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 63.03%)d 0.59( 36.97%) 45. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 97.68%)d 0.02( 2.32%) 46. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 94.42%)d 0.06( 5.58%) 47. (0.00000) RY*(13) C 2 s( 31.63%)p 1.14( 36.17%)d 1.02( 32.20%) 48. (0.00000) RY*(14) C 2 s( 0.47%)p 1.88( 0.88%)d99.99( 98.66%) 49. (0.00000) RY*(15) C 2 s( 5.27%)p17.20( 90.61%)d 0.78( 4.12%) 50. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 3.04%)d31.93( 96.96%) 51. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 4.67%)d20.43( 95.33%) 52. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 53. (0.00000) RY*(19) C 2 s( 97.79%)p 0.01( 1.07%)d 0.01( 1.14%) 54. (0.00000) RY*(20) C 2 s( 0.23%)p 2.85( 0.66%)d99.99( 99.10%) 55. (0.00000) RY*(21) C 2 s( 0.43%)p 9.07( 3.89%)d99.99( 95.68%) 56. (0.00000) RY*(22) C 2 s( 0.56%)p 6.95( 3.87%)d99.99( 95.57%) 57. (0.00598) RY*( 1) O 3 s( 3.92%)p23.93( 93.76%)d 0.59( 2.32%) -0.0000 0.0013 0.1888 0.0593 0.0007 -0.0067 -0.1310 0.0365 -0.0002 0.0281 -0.9581 0.0170 0.0044 -0.0000 -0.0000 -0.0000 -0.0000 0.0825 -0.1260 -0.0000 -0.0000 -0.0000 -0.0000 -0.0190 -0.0142 0.0028 0.0000 58. (0.00072) RY*( 2) O 3 s( 72.00%)p 0.28( 20.12%)d 0.11( 7.88%) -0.0000 0.0090 0.8345 -0.1531 -0.0126 -0.0340 0.1613 0.3620 0.0630 0.0167 0.1739 -0.0902 0.0196 0.0000 0.0000 0.0000 0.0000 0.2157 -0.0415 0.0000 0.0000 0.0000 0.0000 -0.1592 -0.0531 -0.0196 0.0448 59. (0.00038) RY*( 3) O 3 s( 0.00%)p 1.00( 90.07%)d 0.11( 9.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.9471 0.0504 0.0331 0.0000 0.0000 -0.1560 0.1637 0.2088 -0.0679 0.0000 0.0000 0.0000 0.0000 60. (0.00011) RY*( 4) O 3 s( 0.14%)p99.99( 56.89%)d99.99( 42.97%) 0.0000 0.0226 0.0278 0.0068 0.0103 -0.0617 -0.7333 0.0154 -0.0946 0.0000 0.1064 -0.0807 -0.0164 -0.0000 -0.0000 -0.0000 -0.0000 -0.0492 0.0546 -0.0000 -0.0000 -0.0000 -0.0000 -0.5553 -0.0034 0.3404 -0.0048 61. (0.00011) RY*( 5) O 3 s( 3.91%)p 5.72( 22.37%)d18.83( 73.71%) 0.0000 -0.0059 0.1904 0.0474 -0.0249 0.0012 -0.0096 0.0949 0.4332 -0.0325 -0.0500 -0.1193 -0.0957 -0.0000 -0.0000 -0.0000 -0.0000 -0.7225 0.1992 -0.0000 -0.0000 -0.0000 -0.0000 0.2457 -0.0368 0.3257 -0.0873 62. (0.00003) RY*( 6) O 3 s( 12.81%)p 5.19( 66.43%)d 1.62( 20.76%) 63. (0.00000) RY*( 7) O 3 s( 97.73%)p 0.02( 1.77%)d 0.01( 0.50%) 64. (0.00000) RY*( 8) O 3 s( 8.16%)p11.16( 91.02%)d 0.10( 0.82%) 65. (0.00000) RY*( 9) O 3 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%) 66. (0.00000) RY*(10) O 3 s( 99.86%)p 0.00( 0.10%)d 0.00( 0.03%) 67. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 68. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 69. (0.00000) RY*(13) O 3 s( 0.17%)p99.99( 57.81%)d99.99( 42.02%) 70. (0.00000) RY*(14) O 3 s( 0.01%)p99.99( 3.80%)d99.99( 96.19%) 71. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 3.02%)d32.07( 96.98%) 72. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 2.75%)d35.33( 97.25%) 73. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 4.16%)d23.04( 95.84%) 74. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 75. (0.00001) RY*(19) O 3 s( 0.23%)p99.99( 39.19%)d99.99( 60.58%) 76. (0.00000) RY*(20) O 3 s( 0.33%)p 0.27( 0.09%)d99.99( 99.58%) 77. (0.00000) RY*(21) O 3 s( 0.63%)p77.08( 48.23%)d81.73( 51.14%) 78. (0.00000) RY*(22) O 3 s( 0.07%)p 2.87( 0.19%)d99.99( 99.75%) 79. (0.00336) RY*( 1) H 4 s( 98.70%)p 0.01( 1.30%) 0.0109 0.9934 -0.0024 -0.0914 -0.0684 0.0000 80. (0.00014) RY*( 2) H 4 s( 37.60%)p 1.66( 62.40%) 0.0100 0.0908 0.6063 0.5414 0.5753 0.0000 81. (0.00010) RY*( 3) H 4 s( 61.92%)p 0.61( 38.08%) -0.0121 -0.0621 0.7844 -0.2878 -0.5458 0.0000 82. (0.00007) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 83. (0.00003) RY*( 5) H 4 s( 1.86%)p52.83( 98.14%) 84. (0.00181) RY*( 1) H 5 s( 97.52%)p 0.03( 2.48%) -0.0039 0.9875 -0.0006 0.0621 0.1446 0.0000 85. (0.00013) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 86. (0.00010) RY*( 3) H 5 s( 50.04%)p 1.00( 49.96%) 0.0085 -0.0201 0.7070 0.6896 -0.1553 0.0000 87. (0.00007) RY*( 4) H 5 s( 28.91%)p 2.46( 71.09%) 88. (0.00003) RY*( 5) H 5 s( 23.56%)p 3.25( 76.44%) 89. (0.00096) RY*( 1) H 6 s( 93.27%)p 0.07( 6.73%) -0.0034 0.9657 0.0019 0.1360 0.1825 -0.1246 90. (0.00011) RY*( 2) H 6 s( 6.26%)p14.97( 93.74%) 0.0015 -0.0310 0.2483 0.6965 0.0969 0.6655 91. (0.00011) RY*( 3) H 6 s( 33.03%)p 2.03( 66.97%) 0.0037 -0.1008 0.5658 -0.3100 0.7574 -0.0017 92. (0.00007) RY*( 4) H 6 s( 61.92%)p 0.62( 38.08%) 93. (0.00002) RY*( 5) H 6 s( 5.55%)p17.03( 94.45%) 94. (0.00096) RY*( 1) H 7 s( 93.27%)p 0.07( 6.73%) -0.0034 0.9657 0.0019 0.1360 0.1825 0.1246 95. (0.00011) RY*( 2) H 7 s( 6.26%)p14.97( 93.74%) 0.0015 -0.0310 0.2483 0.6965 0.0969 -0.6655 96. (0.00011) RY*( 3) H 7 s( 33.03%)p 2.03( 66.97%) 0.0037 -0.1008 0.5658 -0.3100 0.7574 0.0017 97. (0.00007) RY*( 4) H 7 s( 61.92%)p 0.62( 38.08%) 98. (0.00002) RY*( 5) H 7 s( 5.55%)p17.03( 94.45%) 99. (0.04754) BD*( 1) C 1 - C 2 ( 48.26%) 0.6947* C 1 s( 28.05%)p 2.56( 71.82%)d 0.00( 0.13%) -0.0002 -0.5291 0.0215 0.0040 0.0002 -0.5298 0.0066 0.0064 -0.0009 -0.6611 0.0173 0.0092 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0317 0.0027 0.0000 0.0000 -0.0000 0.0000 0.0087 -0.0007 0.0147 0.0015 ( 51.74%) -0.7193* C 2 s( 37.63%)p 1.66( 62.33%)d 0.00( 0.04%) -0.0001 -0.6135 0.0039 0.0005 -0.0008 0.4651 -0.0080 -0.0087 -0.0011 0.6377 0.0002 -0.0116 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0171 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0069 -0.0005 0.0050 -0.0038 100. (0.00679) BD*( 1) C 1 - H 5 ( 38.79%) 0.6228* C 1 s( 25.28%)p 2.95( 74.65%)d 0.00( 0.07%) 0.0000 0.5027 0.0090 0.0015 0.0003 0.4321 0.0130 -0.0013 0.0004 -0.7481 -0.0006 -0.0061 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0073 -0.0000 -0.0000 0.0000 -0.0000 -0.0089 -0.0021 -0.0158 -0.0013 ( 61.21%) -0.7823* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0025 0.0003 -0.0094 0.0140 -0.0000 101. (0.00551) BD*( 1) C 1 - H 6 ( 39.19%) 0.6260* C 1 s( 23.36%)p 3.28( 76.54%)d 0.00( 0.10%) -0.0001 0.4832 0.0073 0.0001 -0.0001 -0.5150 0.0002 -0.0026 0.0015 0.0271 0.0125 -0.0025 0.0017 0.7066 0.0052 0.0007 0.0009 -0.0027 -0.0008 -0.0243 -0.0019 0.0115 -0.0051 0.0085 0.0012 0.0144 0.0023 ( 60.81%) -0.7798* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 0.0097 -0.0008 -0.0123 102. (0.00551) BD*( 1) C 1 - H 7 ( 39.19%) 0.6260* C 1 s( 23.36%)p 3.28( 76.54%)d 0.00( 0.10%) -0.0001 0.4832 0.0073 0.0001 -0.0001 -0.5150 0.0002 -0.0026 0.0015 0.0271 0.0125 -0.0025 0.0017 -0.7066 -0.0052 -0.0007 -0.0009 -0.0027 -0.0008 0.0243 0.0019 -0.0115 0.0051 0.0085 0.0012 0.0144 0.0023 ( 60.81%) -0.7798* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 0.0097 -0.0008 0.0123 103. (0.00727) BD*( 1) C 2 - O 3 ( 65.63%) 0.8101* C 2 s( 32.70%)p 2.05( 67.17%)d 0.00( 0.13%) 0.0000 0.5673 -0.0720 -0.0002 -0.0026 0.8144 -0.0770 0.0010 -0.0004 -0.0490 -0.0099 0.0050 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0014 0.0000 0.0000 0.0000 0.0000 0.0317 -0.0043 -0.0142 0.0063 ( 34.37%) -0.5863* O 3 s( 41.97%)p 1.37( 57.48%)d 0.01( 0.55%) 0.0000 0.6472 -0.0274 0.0022 -0.0001 -0.7558 0.0171 0.0007 0.0016 0.0575 -0.0019 0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0654 0.0028 -0.0341 -0.0019 104. (0.05079) BD*( 2) C 2 - O 3 ( 66.79%) 0.8173* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0388 0.0224 0.0144 0.0000 0.0000 0.0377 0.0055 -0.0004 0.0042 0.0000 0.0000 0.0000 0.0000 ( 33.21%) -0.5763* O 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0139 0.0005 -0.0032 0.0000 0.0000 -0.0618 -0.0006 0.0040 -0.0002 0.0000 0.0000 0.0000 0.0000 105. (0.07102) BD*( 1) C 2 - H 4 ( 43.23%) 0.6575* C 2 s( 30.12%)p 2.32( 69.82%)d 0.00( 0.07%) 0.0001 -0.5467 -0.0472 -0.0004 -0.0006 0.3313 0.0145 -0.0050 0.0020 -0.7667 -0.0158 0.0110 0.0058 -0.0000 -0.0000 -0.0000 -0.0000 0.0193 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0163 -0.0008 0.0070 0.0004 ( 56.77%) -0.7534* H 4 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0118 -0.0005 -0.0099 0.0253 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 51.7 -- -- -- 90.0 234.4 2.7 6. BD ( 2) C 2 - O 3 90.0 356.4 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - H 4 90.0 116.5 90.0 114.1 2.4 -- -- -- 11. LP ( 1) O 3 -- -- 90.0 355.3 -- -- -- -- 12. LP ( 2) O 3 -- -- 90.0 265.6 -- -- -- -- 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 / 57. RY*( 1) O 3 1.39 1.46 0.040 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 2 - O 3 0.53 1.29 0.023 2. BD ( 1) C 1 - H 5 /103. BD*( 1) C 2 - O 3 0.84 1.15 0.028 2. BD ( 1) C 1 - H 5 /105. BD*( 1) C 2 - H 4 2.77 0.86 0.044 3. BD ( 1) C 1 - H 6 /103. BD*( 1) C 2 - O 3 1.64 1.15 0.039 3. BD ( 1) C 1 - H 6 /104. BD*( 2) C 2 - O 3 5.29 0.52 0.047 4. BD ( 1) C 1 - H 7 /103. BD*( 1) C 2 - O 3 1.64 1.15 0.039 4. BD ( 1) C 1 - H 7 /104. BD*( 2) C 2 - O 3 5.29 0.52 0.047 5. BD ( 1) C 2 - O 3 / 35. RY*( 1) C 2 1.26 2.05 0.045 5. BD ( 1) C 2 - O 3 / 99. BD*( 1) C 1 - C 2 0.56 1.48 0.026 6. BD ( 2) C 2 - O 3 /101. BD*( 1) C 1 - H 6 1.62 0.76 0.031 6. BD ( 2) C 2 - O 3 /102. BD*( 1) C 1 - H 7 1.62 0.76 0.031 7. BD ( 1) C 2 - H 4 / 13. RY*( 1) C 1 1.14 1.46 0.037 7. BD ( 1) C 2 - H 4 / 57. RY*( 1) O 3 2.07 1.34 0.047 7. BD ( 1) C 2 - H 4 /100. BD*( 1) C 1 - H 5 2.22 0.93 0.041 8. CR ( 1) C 1 / 40. RY*( 6) C 2 0.84 11.32 0.087 8. CR ( 1) C 1 / 84. RY*( 1) H 5 0.54 10.96 0.069 9. CR ( 1) C 2 / 15. RY*( 3) C 1 0.96 11.11 0.092 9. CR ( 1) C 2 / 60. RY*( 4) O 3 0.71 11.38 0.080 10. CR ( 1) O 3 / 35. RY*( 1) C 2 6.24 19.82 0.315 11. LP ( 1) O 3 / 35. RY*( 1) C 2 14.94 1.66 0.141 11. LP ( 1) O 3 / 49. RY*( 15) C 2 1.52 2.82 0.059 11. LP ( 1) O 3 / 99. BD*( 1) C 1 - C 2 1.27 1.09 0.033 11. LP ( 1) O 3 /105. BD*( 1) C 2 - H 4 0.60 1.05 0.023 12. LP ( 2) O 3 / 36. RY*( 2) C 2 2.29 2.01 0.062 12. LP ( 2) O 3 / 47. RY*( 13) C 2 0.78 2.00 0.036 12. LP ( 2) O 3 / 99. BD*( 1) C 1 - C 2 19.16 0.66 0.102 12. LP ( 2) O 3 /105. BD*( 1) C 2 - H 4 24.16 0.62 0.110 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - C 2 1.99435 -0.66970 57(v),103(g) 2. BD ( 1) C 1 - H 5 1.98971 -0.52739 105(v),103(v) 3. BD ( 1) C 1 - H 6 1.96984 -0.52723 104(v),103(v) 4. BD ( 1) C 1 - H 7 1.96984 -0.52723 104(v),103(v) 5. BD ( 1) C 2 - O 3 1.99817 -1.10147 35(g),99(g) 6. BD ( 2) C 2 - O 3 1.99132 -0.39754 101(v),102(v) 7. BD ( 1) C 2 - H 4 1.98714 -0.54732 100(v),57(v),13(v) 8. CR ( 1) C 1 1.99933 -10.04951 40(v),84(v) 9. CR ( 1) C 2 1.99956 -10.15149 15(v),60(v) 10. CR ( 1) O 3 1.99975 -18.86956 35(v),99(v) 11. LP ( 1) O 3 1.98444 -0.71042 35(v),49(v),99(v),105(v) 12. LP ( 2) O 3 1.88320 -0.28124 105(v),99(v),36(v),47(v) 13. RY*( 1) C 1 0.00214 0.91429 14. RY*( 2) C 1 0.00093 0.59677 15. RY*( 3) C 1 0.00032 0.96184 16. RY*( 4) C 1 0.00026 1.36119 17. RY*( 5) C 1 0.00020 2.09769 18. RY*( 6) C 1 0.00000 2.43683 19. RY*( 7) C 1 0.00000 23.25074 20. RY*( 8) C 1 0.00000 0.62612 21. RY*( 9) C 1 0.00000 0.72276 22. RY*( 10) C 1 0.00000 0.77455 23. RY*( 11) C 1 0.00000 0.70043 24. RY*( 12) C 1 0.00000 2.36043 25. RY*( 13) C 1 0.00000 1.64934 26. RY*( 14) C 1 0.00000 3.19875 27. RY*( 15) C 1 0.00000 1.38258 28. RY*( 16) C 1 0.00000 2.85190 29. RY*( 17) C 1 0.00000 1.30249 30. RY*( 18) C 1 0.00000 2.47698 31. RY*( 19) C 1 0.00000 1.64888 32. RY*( 20) C 1 0.00000 2.96769 33. RY*( 21) C 1 0.00000 1.61290 34. RY*( 22) C 1 0.00000 2.95481 35. RY*( 1) C 2 0.01206 0.94836 36. RY*( 2) C 2 0.00438 1.73093 37. RY*( 3) C 2 0.00139 1.19787 38. RY*( 4) C 2 0.00098 1.54406 39. RY*( 5) C 2 0.00037 2.52955 40. RY*( 6) C 2 0.00013 1.27097 41. RY*( 7) C 2 0.00002 4.22410 42. RY*( 8) C 2 0.00000 1.32917 43. RY*( 9) C 2 0.00000 2.30164 44. RY*( 10) C 2 0.00000 1.53452 45. RY*( 11) C 2 0.00000 0.26753 46. RY*( 12) C 2 0.00000 2.65054 47. RY*( 13) C 2 0.00000 1.71705 48. RY*( 14) C 2 0.00000 2.81246 49. RY*( 15) C 2 0.00000 2.10797 50. RY*( 16) C 2 0.00000 2.41048 51. RY*( 17) C 2 0.00000 2.50364 52. RY*( 18) C 2 0.00000 2.03898 53. RY*( 19) C 2 0.00000 18.73226 54. RY*( 20) C 2 0.00000 2.77574 55. RY*( 21) C 2 0.00000 2.66905 56. RY*( 22) C 2 0.00000 2.56258 57. RY*( 1) O 3 0.00598 0.78793 58. RY*( 2) O 3 0.00072 0.78566 59. RY*( 3) O 3 0.00038 0.70930 60. RY*( 4) O 3 0.00011 1.22648 61. RY*( 5) O 3 0.00011 2.53762 62. RY*( 6) O 3 0.00003 1.57329 63. RY*( 7) O 3 0.00000 1.44444 64. RY*( 8) O 3 0.00000 0.79169 65. RY*( 9) O 3 0.00000 5.03587 66. RY*( 10) O 3 0.00000 49.42576 67. RY*( 11) O 3 0.00000 0.90461 68. RY*( 12) O 3 0.00000 4.96787 69. RY*( 13) O 3 0.00000 2.79876 70. RY*( 14) O 3 0.00000 6.60614 71. RY*( 15) O 3 0.00000 1.51806 72. RY*( 16) O 3 0.00000 6.68612 73. RY*( 17) O 3 0.00000 1.45088 74. RY*( 18) O 3 0.00000 6.69193 75. RY*( 19) O 3 0.00001 1.85261 76. RY*( 20) O 3 0.00000 6.92029 77. RY*( 21) O 3 0.00000 3.23015 78. RY*( 22) O 3 0.00000 6.81243 79. RY*( 1) H 4 0.00336 0.45453 80. RY*( 2) H 4 0.00014 2.12276 81. RY*( 3) H 4 0.00010 2.13886 82. RY*( 4) H 4 0.00007 1.68961 83. RY*( 5) H 4 0.00003 2.69592 84. RY*( 1) H 5 0.00181 0.90769 85. RY*( 2) H 5 0.00013 1.87778 86. RY*( 3) H 5 0.00010 2.21653 87. RY*( 4) H 5 0.00007 2.12191 88. RY*( 5) H 5 0.00003 2.28046 89. RY*( 1) H 6 0.00096 0.85114 90. RY*( 2) H 6 0.00011 1.91270 91. RY*( 3) H 6 0.00011 1.91789 92. RY*( 4) H 6 0.00007 2.08170 93. RY*( 5) H 6 0.00002 2.51976 94. RY*( 1) H 7 0.00096 0.85114 95. RY*( 2) H 7 0.00011 1.91270 96. RY*( 3) H 7 0.00011 1.91789 97. RY*( 4) H 7 0.00007 2.08170 98. RY*( 5) H 7 0.00002 2.51976 99. BD*( 1) C 1 - C 2 0.04754 0.38101 100. BD*( 1) C 1 - H 5 0.00679 0.38289 101. BD*( 1) C 1 - H 6 0.00551 0.36320 102. BD*( 1) C 1 - H 7 0.00551 0.36320 103. BD*( 1) C 2 - O 3 0.00727 0.62023 104. BD*( 2) C 2 - O 3 0.05079 -0.00325 105. BD*( 1) C 2 - H 4 0.07102 0.33626 ------------------------------- Total Lewis 23.76665 ( 99.0277%) Valence non-Lewis 0.19442 ( 0.8101%) Rydberg non-Lewis 0.03893 ( 0.1622%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C2H4O1\ESSELMAN\08-Jul-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H4O\\0,1 \C\C,1,1.502007722\O,2,1.204609817,1,124.7216043\H,2,1.11175353,1,115. 2299947,3,180.,0\H,1,1.089028356,2,110.9512718,3,0.,0\H,1,1.094828035, 2,109.4344122,3,121.7343313,0\H,1,1.094828035,2,109.4344122,3,-121.734 3313,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-153.8857549\RMSD=2.102 e-09\Dipole=-0.8112934,0.,-0.8102418\Quadrupole=-0.105424,0.8229234,-0 .7174993,0.,-1.3536402,0.\PG=CS [SG(C2H2O1),X(H2)]\\@ The archive entry for this job was punched. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:56:29 2025.