Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395485/Gau-244474.inp" -scrdir="/scratch/webmo-1704971/395485/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 244475. 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 4-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; ------------------- C2H4O vinyl alcohol ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.32529 B2 1.36909 B3 0.96156 B4 1.08622 B5 1.07994 B6 1.08252 A1 122.32974 A2 109.82989 A3 122.05638 A4 119.74968 A5 121.47056 D1 180. D2 180. D3 180. D4 0. 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 1.325294 3 8 0 1.156859 0.000000 2.057470 4 1 0 0.948742 0.000000 2.996239 5 1 0 -0.920596 0.000000 1.901807 6 1 0 -0.937604 0.000000 -0.535878 7 1 0 0.923291 0.000000 -0.565141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325294 0.000000 3 O 2.360404 1.369089 0.000000 4 H 3.142859 1.921502 0.961561 0.000000 5 H 2.112904 1.086215 2.083279 2.166150 0.000000 6 H 1.079938 2.084001 3.333501 4.004266 2.437743 7 H 1.082521 2.103856 2.632992 3.561472 3.079895 6 7 6 H 0.000000 7 H 1.861125 0.000000 Stoichiometry C2H4O Framework group CS[SG(C2H4O)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235450 -0.065372 -0.000000 2 6 0 -0.000000 0.414281 0.000000 3 8 0 -1.101234 -0.399162 0.000000 4 1 0 -1.901040 0.134608 0.000000 5 1 0 -0.204246 1.481121 0.000000 6 1 0 2.074339 0.614724 -0.000000 7 1 0 1.428120 -1.130609 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.1953998 10.4407521 8.9802091 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 83 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 28 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 70.1933449019 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T EigKep= 8.61D-05 NBF= 77 28 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 77 28 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=30460455. 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) = -153.867234910 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -- -19.16013 -10.23105 -10.15356 -1.06633 -0.76125 Alpha occ. eigenvalues -- -0.59527 -0.55516 -0.45186 -0.41150 -0.39787 Alpha occ. eigenvalues -- -0.36362 -0.24154 Alpha virt. eigenvalues -- -0.01092 0.01098 0.03160 0.03823 0.06473 Alpha virt. eigenvalues -- 0.07000 0.08384 0.11591 0.13115 0.14969 Alpha virt. eigenvalues -- 0.16809 0.17513 0.19492 0.20780 0.20907 Alpha virt. eigenvalues -- 0.25319 0.29313 0.34484 0.35518 0.44252 Alpha virt. eigenvalues -- 0.45544 0.50358 0.51163 0.53252 0.57316 Alpha virt. eigenvalues -- 0.60526 0.61006 0.64648 0.66411 0.72200 Alpha virt. eigenvalues -- 0.73079 0.77604 0.81803 0.85377 0.87660 Alpha virt. eigenvalues -- 0.99200 1.03397 1.04421 1.07821 1.09808 Alpha virt. eigenvalues -- 1.22852 1.24596 1.31756 1.33982 1.37325 Alpha virt. eigenvalues -- 1.49054 1.63453 1.67844 1.71668 1.75279 Alpha virt. eigenvalues -- 1.81454 1.88736 2.04953 2.08232 2.12234 Alpha virt. eigenvalues -- 2.16550 2.17050 2.35058 2.35803 2.50110 Alpha virt. eigenvalues -- 2.55302 2.60162 2.72215 2.72476 2.78616 Alpha virt. eigenvalues -- 2.87556 2.88042 3.05161 3.06850 3.11097 Alpha virt. eigenvalues -- 3.23370 3.27338 3.33182 3.35663 3.42959 Alpha virt. eigenvalues -- 3.57850 3.62002 3.65347 3.78464 3.92623 Alpha virt. eigenvalues -- 4.16254 4.79974 4.95840 5.40052 5.89777 Alpha virt. eigenvalues -- 6.81294 6.91752 6.97966 7.21371 7.27742 Alpha virt. eigenvalues -- 23.78747 24.13032 49.91362 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16013 -10.23105 -10.15356 -1.06633 -0.76125 1 1 C 1S -0.00001 0.00326 0.56284 -0.00807 -0.08681 2 2S 0.00003 0.00291 0.46321 -0.01228 -0.13428 3 2PX -0.00013 -0.00089 0.00024 -0.00970 -0.05034 4 2PY 0.00002 0.00031 -0.00008 0.00046 0.02206 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00024 -0.00007 0.02049 0.03167 0.35080 7 3PX 0.00089 0.00446 -0.00162 -0.01930 -0.06766 8 3PY -0.00009 -0.00145 0.00074 0.00055 0.02974 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00492 -0.00875 0.00191 0.03669 0.18026 11 4PX 0.00325 0.00570 -0.00056 -0.02612 -0.01725 12 4PY 0.00210 -0.00185 0.00084 -0.01658 0.00818 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.01158 0.00164 -0.00354 -0.05264 0.01514 15 5PX -0.00277 -0.00080 -0.00034 0.01369 0.00084 16 5PY 0.00103 0.00123 0.00060 -0.00640 -0.00568 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00003 0.00016 -0.00110 -0.00134 -0.00878 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 0.00001 -0.00032 0.00023 0.00151 0.00519 22 6D-2 0.00002 0.00025 -0.00020 -0.00030 -0.00498 23 7D 0 0.00007 0.00103 -0.00155 0.00047 -0.00260 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 -0.00058 -0.00271 -0.00078 0.00790 0.00100 27 7D-2 -0.00014 0.00250 0.00018 0.00180 -0.00587 28 2 C 1S 0.00003 0.56296 -0.00345 -0.04274 -0.08012 29 2S -0.00012 0.46320 -0.00264 -0.06537 -0.12451 30 2PX -0.00006 -0.00120 0.00088 -0.04351 0.07013 31 2PY -0.00007 -0.00032 -0.00032 -0.03046 -0.01510 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00036 0.02020 0.00049 0.16717 0.33586 34 3PX -0.00070 0.00205 -0.00374 -0.06032 0.08871 35 3PY -0.00049 -0.00046 0.00136 -0.04073 -0.02372 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.01035 0.00237 -0.00729 -0.00082 0.16157 38 4PX -0.00112 0.00394 -0.00392 -0.00465 0.01605 39 4PY -0.00546 -0.00084 0.00101 0.03083 0.00365 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.01350 -0.00313 0.00266 0.07203 -0.00984 42 5PX -0.00204 -0.00005 0.00102 0.00365 -0.00078 43 5PY 0.00188 -0.00141 -0.00097 -0.00856 0.01078 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00004 -0.00106 0.00010 -0.00851 -0.00720 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 0.00005 0.00025 -0.00022 0.00438 0.00339 49 6D-2 0.00008 -0.00012 0.00025 0.00951 -0.00648 50 7D 0 -0.00120 -0.00120 0.00183 -0.00136 -0.00429 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 -0.00002 0.00014 -0.00293 0.01022 -0.00444 54 7D-2 -0.00042 -0.00130 0.00203 0.01369 -0.00201 55 3 O 1S 0.55133 -0.00004 0.00000 -0.11230 0.02664 56 2S 0.46970 -0.00013 0.00003 -0.17972 0.04304 57 2PX 0.00003 0.00019 0.00006 0.00424 0.06932 58 2PY 0.00131 0.00015 0.00001 0.05039 -0.00352 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01401 0.00131 -0.00010 0.51849 -0.12964 61 3PX -0.00017 0.00003 -0.00023 0.01149 0.10001 62 3PY 0.00007 -0.00007 -0.00006 0.08038 -0.00582 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.01173 -0.00317 -0.00025 0.37904 -0.10432 65 4PX -0.00362 -0.00198 -0.00087 0.02632 0.05340 66 4PY -0.00150 -0.00178 0.00046 0.03633 0.00242 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.00280 0.00375 -0.00088 -0.01372 -0.00985 69 5PX 0.00023 0.00170 0.00083 -0.00695 -0.00225 70 5PY -0.00026 0.00183 -0.00015 0.00093 -0.00603 71 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7D+1 0.00994 25 7D-1 0.00163 26 7D+2 0.00637 27 7D-2 0.00299 28 2 C 1S 1.10341 29 2S 0.88526 30 2PX 0.23111 31 2PY 0.22225 32 2PZ 0.18248 33 3S 0.77712 34 3PX 0.48271 35 3PY 0.47111 36 3PZ 0.43484 37 4S 0.31993 38 4PX 0.09635 39 4PY 0.13533 40 4PZ 0.33845 41 5S 0.07339 42 5PX -0.00117 43 5PY 0.02127 44 5PZ 0.03643 45 6D 0 0.00233 46 6D+1 0.00512 47 6D-1 0.00106 48 6D+2 0.00763 49 6D-2 0.00883 50 7D 0 0.00146 51 7D+1 0.04556 52 7D-1 0.00237 53 7D+2 0.04412 54 7D-2 0.02801 55 3 O 1S 1.08388 56 2S 0.90914 57 2PX 0.26809 58 2PY 0.33238 59 2PZ 0.37895 60 3S 0.99815 61 3PX 0.59830 62 3PY 0.69497 63 3PZ 0.76825 64 4S 0.82701 65 4PX 0.35605 66 4PY 0.46456 67 4PZ 0.62341 68 5S -0.02009 69 5PX -0.00464 70 5PY 0.02426 71 5PZ 0.04071 72 6D 0 0.00044 73 6D+1 0.00011 74 6D-1 0.00023 75 6D+2 0.00023 76 6D-2 0.00149 77 7D 0 0.00281 78 7D+1 0.00368 79 7D-1 0.00428 80 7D+2 0.00355 81 7D-2 0.01182 82 4 H 1S 0.27116 83 2S 0.36188 84 3S 0.02902 85 4PX 0.02636 86 4PY 0.01669 87 4PZ 0.02015 88 5 H 1S 0.28126 89 2S 0.51625 90 3S 0.09180 91 4PX 0.00311 92 4PY 0.01717 93 4PZ 0.00582 94 6 H 1S 0.27838 95 2S 0.51809 96 3S 0.08628 97 4PX 0.01157 98 4PY 0.00872 99 4PZ 0.00751 100 7 H 1S 0.27700 101 2S 0.51442 102 3S 0.08585 103 4PX 0.00374 104 4PY 0.01686 105 4PZ 0.00682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060852 0.548015 -0.174827 0.036882 -0.066826 0.403431 2 C 0.548015 4.768150 0.311277 -0.040856 0.439052 -0.035555 3 O -0.174827 0.311277 8.015955 0.273179 -0.056949 0.008274 4 H 0.036882 -0.040856 0.273179 0.467764 -0.011159 -0.000646 5 H -0.066826 0.439052 -0.056949 -0.011159 0.611917 -0.008347 6 H 0.403431 -0.035555 0.008274 -0.000646 -0.008347 0.579722 7 H 0.407775 -0.033312 -0.004881 0.000101 0.007721 -0.036334 7 1 C 0.407775 2 C -0.033312 3 O -0.004881 4 H 0.000101 5 H 0.007721 6 H -0.036334 7 H 0.563612 Mulliken charges: 1 1 C -0.215302 2 C 0.043229 3 O -0.372028 4 H 0.274736 5 H 0.084591 6 H 0.089455 7 H 0.095318 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030528 2 C 0.127820 3 O -0.097292 Electronic spatial extent (au): = 165.3537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0148 Y= 1.6149 Z= 0.0000 Tot= 1.9073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6855 YY= -18.0416 ZZ= -21.2988 XY= -2.3011 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3231 YY= -0.0330 ZZ= -3.2901 XY= -2.3011 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3471 YYY= 0.3000 ZZZ= 0.0000 XYY= -0.4587 XXY= 2.8133 XXZ= 0.0000 XZZ= -3.7338 YZZ= -0.5107 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -120.4576 YYYY= -43.9007 ZZZZ= -25.2721 XXXY= -6.1301 XXXZ= 0.0000 YYYX= -6.9177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -31.2315 XXZZ= -31.9317 YYZZ= -12.7205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.0232 N-N= 7.019334490189D+01 E-N=-5.004455192441D+02 KE= 1.532728955485D+02 Symmetry A' KE= 1.465669155625D+02 Symmetry A" KE= 6.705979986016D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.160135 29.129544 2 O -10.231053 15.956913 3 O -10.153557 15.952510 4 O -1.066331 2.613262 5 O -0.761253 1.710733 6 O -0.595267 1.759368 7 O -0.555160 1.394479 8 O -0.451857 1.605746 9 O -0.411498 1.390432 10 O -0.397875 1.835681 11 O -0.363615 1.770470 12 O -0.241542 1.517309 13 V -0.010924 0.474814 14 V 0.010983 1.172845 15 V 0.031602 0.295742 16 V 0.038228 0.348156 17 V 0.064726 0.248026 18 V 0.070004 0.332529 19 V 0.083836 0.277370 20 V 0.115906 0.545584 21 V 0.131145 0.553680 22 V 0.149689 0.493890 23 V 0.168093 0.738873 24 V 0.175130 0.780840 25 V 0.194924 0.538539 26 V 0.207799 1.495722 27 V 0.209071 0.666561 28 V 0.253190 0.591618 29 V 0.293133 0.994900 30 V 0.344841 1.149207 31 V 0.355176 1.036151 32 V 0.442516 1.224732 33 V 0.455441 1.287886 34 V 0.503575 1.469263 35 V 0.511633 1.251726 36 V 0.532522 1.474492 37 V 0.573164 1.351623 38 V 0.605259 1.343914 39 V 0.610059 1.497675 40 V 0.646478 2.092246 41 V 0.664106 1.948350 42 V 0.722002 1.380016 43 V 0.730789 2.107033 44 V 0.776038 1.361045 45 V 0.818027 2.196608 46 V 0.853768 1.550255 47 V 0.876603 1.816588 48 V 0.992001 1.922162 49 V 1.033975 1.979071 50 V 1.044208 2.646079 51 V 1.078215 1.828459 52 V 1.098081 1.711011 53 V 1.228515 2.433666 54 V 1.245958 2.134408 55 V 1.317560 2.101683 56 V 1.339817 2.211168 57 V 1.373246 3.094743 58 V 1.490537 3.441348 59 V 1.634526 2.810637 60 V 1.678445 2.322112 61 V 1.716684 2.384745 62 V 1.752787 3.076673 63 V 1.814544 2.731967 64 V 1.887356 2.919307 65 V 2.049533 2.822179 66 V 2.082319 3.479482 67 V 2.122338 3.336359 68 V 2.165504 2.871027 69 V 2.170502 3.566510 70 V 2.350585 4.313673 71 V 2.358030 3.461279 72 V 2.501102 3.745926 73 V 2.553015 4.064846 74 V 2.601618 3.843996 75 V 2.722151 6.206644 76 V 2.724756 4.107078 77 V 2.786163 4.270136 78 V 2.875561 4.812714 79 V 2.880420 6.348263 80 V 3.051612 4.728537 81 V 3.068497 4.739876 82 V 3.110969 4.671154 83 V 3.233701 4.905214 84 V 3.273376 6.272440 85 V 3.331817 6.243444 86 V 3.356629 5.040469 87 V 3.429587 6.355560 88 V 3.578495 6.212689 89 V 3.620017 6.157366 90 V 3.653472 5.436252 91 V 3.784643 5.852330 92 V 3.926231 6.224915 93 V 4.162536 6.282477 94 V 4.799742 7.495643 95 V 4.958401 11.772891 96 V 5.400521 11.795501 97 V 5.897774 12.084805 98 V 6.812942 10.250986 99 V 6.917519 10.364439 100 V 6.979663 10.430615 101 V 7.213706 10.646072 102 V 7.277420 10.796604 103 V 23.787471 60.308825 104 V 24.130319 60.420728 105 V 49.913615 123.702923 Total kinetic energy from orbitals= 1.532728955485D+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 vinyl alcohol Storage needed: 33615 in NPA, 44491 in NBO (********** available) GSVD: LWork= 3345 too small for GESVD, short by 11475 words or 11475 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.01289 2 C 1 S Val( 2S) 1.04967 -0.21295 3 C 1 S Ryd( 3S) 0.00295 0.67503 4 C 1 S Ryd( 4S) 0.00011 0.85485 5 C 1 S Ryd( 5S) 0.00000 22.97912 6 C 1 px Val( 2p) 1.12246 -0.06731 7 C 1 px Ryd( 3p) 0.00498 0.58294 8 C 1 px Ryd( 4p) 0.00020 1.27373 9 C 1 px Ryd( 5p) 0.00008 2.31553 10 C 1 py Val( 2p) 1.17803 -0.04438 11 C 1 py Ryd( 3p) 0.00225 0.79593 12 C 1 py Ryd( 4p) 0.00016 1.17202 13 C 1 py Ryd( 5p) 0.00006 2.32115 14 C 1 pz Val( 2p) 1.12070 -0.11583 15 C 1 pz Ryd( 3p) 0.00405 0.45138 16 C 1 pz Ryd( 4p) 0.00011 0.79563 17 C 1 pz Ryd( 5p) 0.00001 2.20590 18 C 1 dxy Ryd( 3d) 0.00122 1.98291 19 C 1 dxy Ryd( 4d) 0.00020 3.00739 20 C 1 dxz Ryd( 3d) 0.00045 1.39771 21 C 1 dxz Ryd( 4d) 0.00002 2.72330 22 C 1 dyz Ryd( 3d) 0.00052 1.29745 23 C 1 dyz Ryd( 4d) 0.00012 2.65336 24 C 1 dx2y2 Ryd( 3d) 0.00125 2.01644 25 C 1 dx2y2 Ryd( 4d) 0.00035 3.03561 26 C 1 dz2 Ryd( 3d) 0.00146 1.71074 27 C 1 dz2 Ryd( 4d) 0.00003 2.90119 28 C 2 S Cor( 1S) 1.99902 -10.10392 29 C 2 S Val( 2S) 0.93086 -0.19753 30 C 2 S Ryd( 3S) 0.00566 0.69306 31 C 2 S Ryd( 4S) 0.00013 1.75757 32 C 2 S Ryd( 5S) 0.00001 21.56575 33 C 2 px Val( 2p) 0.89764 -0.06035 34 C 2 px Ryd( 4p) 0.00485 0.77843 35 C 2 px Ryd( 3p) 0.00048 0.39907 36 C 2 px Ryd( 5p) 0.00021 2.83036 37 C 2 py Val( 2p) 1.00781 -0.05471 38 C 2 py Ryd( 4p) 0.00478 0.97612 39 C 2 py Ryd( 3p) 0.00029 0.29415 40 C 2 py Ryd( 5p) 0.00018 2.88037 41 C 2 pz Val( 2p) 0.98717 -0.12552 42 C 2 pz Ryd( 4p) 0.00187 0.56695 43 C 2 pz Ryd( 3p) 0.00017 0.29392 44 C 2 pz Ryd( 5p) 0.00004 2.56022 45 C 2 dxy Ryd( 4d) 0.00111 3.40563 46 C 2 dxy Ryd( 3d) 0.00006 2.65041 47 C 2 dxz Ryd( 4d) 0.00119 2.76742 48 C 2 dxz Ryd( 3d) 0.00011 1.97535 49 C 2 dyz Ryd( 4d) 0.00018 2.76914 50 C 2 dyz Ryd( 3d) 0.00008 1.86037 51 C 2 dx2y2 Ryd( 4d) 0.00101 3.38916 52 C 2 dx2y2 Ryd( 3d) 0.00013 2.82911 53 C 2 dz2 Ryd( 4d) 0.00033 3.01099 54 C 2 dz2 Ryd( 3d) 0.00011 2.30896 55 O 3 S Cor( 1S) 1.99975 -18.95330 56 O 3 S Val( 2S) 1.66559 -0.92096 57 O 3 S Ryd( 3S) 0.00241 0.66379 58 O 3 S Ryd( 4S) 0.00017 1.66149 59 O 3 S Ryd( 5S) 0.00000 49.47061 60 O 3 px Val( 2p) 1.41498 -0.30896 61 O 3 px Ryd( 3p) 0.00269 0.62738 62 O 3 px Ryd( 4p) 0.00014 1.15133 63 O 3 px Ryd( 5p) 0.00002 5.26483 64 O 3 py Val( 2p) 1.71777 -0.33456 65 O 3 py Ryd( 3p) 0.00167 0.59780 66 O 3 py Ryd( 4p) 0.00023 1.00781 67 O 3 py Ryd( 5p) 0.00004 4.94225 68 O 3 pz Val( 2p) 1.87347 -0.32666 69 O 3 pz Ryd( 3p) 0.00373 0.42915 70 O 3 pz Ryd( 4p) 0.00002 0.97456 71 O 3 pz Ryd( 5p) 0.00000 4.79110 72 O 3 dxy Ryd( 3d) 0.00643 2.08200 73 O 3 dxy Ryd( 4d) 0.00003 7.04876 74 O 3 dxz Ryd( 3d) 0.00009 1.43216 75 O 3 dxz Ryd( 4d) 0.00002 6.74926 76 O 3 dyz Ryd( 3d) 0.00424 1.46195 77 O 3 dyz Ryd( 4d) 0.00004 6.73375 78 O 3 dx2y2 Ryd( 3d) 0.00256 1.65878 79 O 3 dx2y2 Ryd( 4d) 0.00006 6.89439 80 O 3 dz2 Ryd( 3d) 0.00330 1.73582 81 O 3 dz2 Ryd( 4d) 0.00000 6.86019 82 H 4 S Val( 1S) 0.52272 0.09169 83 H 4 S Ryd( 2S) 0.00062 0.92210 84 H 4 S Ryd( 3S) 0.00032 1.77636 85 H 4 px Ryd( 2p) 0.00038 2.61830 86 H 4 py Ryd( 2p) 0.00034 2.24212 87 H 4 pz Ryd( 2p) 0.00079 1.88928 88 H 5 S Val( 1S) 0.83797 0.00047 89 H 5 S Ryd( 2S) 0.00098 0.65566 90 H 5 S Ryd( 3S) 0.00011 2.10239 91 H 5 px Ryd( 2p) 0.00010 2.16087 92 H 5 py Ryd( 2p) 0.00056 2.77421 93 H 5 pz Ryd( 2p) 0.00026 1.70149 94 H 6 S Val( 1S) 0.79780 0.04235 95 H 6 S Ryd( 2S) 0.00034 0.66300 96 H 6 S Ryd( 3S) 0.00012 2.04011 97 H 6 px Ryd( 2p) 0.00020 2.61539 98 H 6 py Ryd( 2p) 0.00025 2.40285 99 H 6 pz Ryd( 2p) 0.00022 1.79930 100 H 7 S Val( 1S) 0.79804 0.04572 101 H 7 S Ryd( 2S) 0.00135 0.78134 102 H 7 S Ryd( 3S) 0.00010 1.92603 103 H 7 px Ryd( 2p) 0.00009 2.20359 104 H 7 py Ryd( 2p) 0.00042 2.79105 105 H 7 pz Ryd( 2p) 0.00033 1.80328 WARNING: Population inversion found on atom C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49063 1.99918 4.47086 0.02059 6.49063 C 2 0.15450 1.99902 3.82348 0.02300 5.84550 O 3 -0.69944 1.99975 6.67181 0.02788 8.69944 H 4 0.47483 0.00000 0.52272 0.00245 0.52517 H 5 0.16001 0.00000 0.83797 0.00202 0.83999 H 6 0.20107 0.00000 0.79780 0.00113 0.79893 H 7 0.19967 0.00000 0.79804 0.00229 0.80033 ======================================================================= * Total * 0.00000 5.99796 17.92269 0.07935 24.00000 Natural Population -------------------------------------------------------- Core 5.99796 ( 99.9660% of 6) Valence 17.92269 ( 99.5705% of 18) Natural Minimal Basis 23.92065 ( 99.6694% of 24) Natural Rydberg Basis 0.07935 ( 0.3306% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.42)3p( 0.01) C 2 [core]2S( 0.93)2p( 2.89)3S( 0.01)4p( 0.01) O 3 [core]2S( 1.67)2p( 5.01)3p( 0.01)3d( 0.02) H 4 1S( 0.52) H 5 1S( 0.84) H 6 1S( 0.80) H 7 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 23.77383 0.22617 3 7 0 2 1 1 0.12 2(2) 1.90 23.77383 0.22617 3 7 0 2 1 1 0.12 3(1) 1.80 23.77383 0.22617 3 7 0 2 0 1 0.12 4(2) 1.80 23.77383 0.22617 3 7 0 2 0 1 0.12 5(1) 1.70 23.77383 0.22617 3 7 0 2 0 1 0.12 6(2) 1.70 23.77383 0.22617 3 7 0 2 0 1 0.12 7(1) 1.60 23.77383 0.22617 3 7 0 2 0 1 0.12 8(2) 1.60 23.77383 0.22617 3 7 0 2 0 1 0.12 9(1) 1.50 23.77383 0.22617 3 7 0 2 0 1 0.12 10(2) 1.50 23.77383 0.22617 3 7 0 2 0 1 0.12 11(1) 1.80 23.77383 0.22617 3 7 0 2 0 1 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99796 ( 99.966% of 6) Valence Lewis 17.77586 ( 98.755% of 18) ================== ============================ Total Lewis 23.77383 ( 99.058% of 24) ----------------------------------------------------- Valence non-Lewis 0.19299 ( 0.804% of 24) Rydberg non-Lewis 0.03318 ( 0.138% of 24) ================== ============================ Total non-Lewis 0.22617 ( 0.942% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99600) BD ( 1) C 1 - C 2 ( 53.61%) 0.7322* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0459 0.0085 -0.0010 0.0000 0.0000 -0.0202 -0.0037 0.0174 -0.0051 0.0000 0.0000 0.0000 0.0000 ( 46.39%) 0.6811* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0450 0.0109 0.0062 0.0000 0.0000 0.0211 0.0036 -0.0042 0.0090 0.0000 0.0000 0.0000 0.0000 2. (1.99158) BD ( 2) C 1 - C 2 ( 49.19%) 0.7013* C 1 s( 39.05%)p 1.56( 60.76%)d 0.00( 0.19%) 0.0002 0.6238 -0.0374 0.0023 -0.0001 -0.7278 0.0463 0.0040 -0.0040 0.2745 -0.0190 -0.0019 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0258 0.0034 -0.0282 0.0031 ( 50.81%) 0.7128* C 2 s( 43.97%)p 1.27( 55.99%)d 0.00( 0.05%) 0.0000 0.6627 -0.0233 0.0026 -0.0003 0.6891 0.0256 -0.0098 0.0002 -0.2902 -0.0015 0.0028 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0143 0.0055 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0071 -0.0080 0.0047 3. (1.97730) BD ( 1) C 1 - H 6 ( 59.75%) 0.7730* C 1 s( 30.22%)p 2.31( 69.69%)d 0.00( 0.09%) -0.0004 0.5496 0.0129 -0.0019 -0.0003 0.6612 -0.0148 0.0012 -0.0043 0.5093 0.0082 -0.0054 0.0013 0.0000 0.0000 0.0000 0.0000 0.0230 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0038 -0.0168 0.0005 ( 40.25%) 0.6344* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0001 -0.0133 -0.0138 0.0000 4. (1.98173) BD ( 1) C 1 - H 7 ( 59.97%) 0.7744* C 1 s( 30.77%)p 2.25( 69.16%)d 0.00( 0.07%) 0.0001 -0.5544 -0.0196 -0.0001 -0.0003 -0.1655 0.0194 -0.0038 0.0012 0.8147 -0.0064 -0.0054 0.0002 0.0000 0.0000 0.0000 0.0000 0.0033 0.0025 0.0000 0.0000 0.0000 0.0000 0.0179 0.0092 0.0166 0.0002 ( 40.03%) 0.6327* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0002 0.0014 -0.0211 0.0000 5. (1.99564) BD ( 1) C 2 - O 3 ( 32.24%) 0.5678* C 2 s( 25.90%)p 2.86( 73.97%)d 0.01( 0.13%) -0.0001 0.5070 -0.0431 -0.0067 -0.0005 -0.6971 -0.0551 0.0007 0.0014 -0.4996 -0.0340 0.0007 0.0060 0.0000 0.0000 0.0000 0.0000 0.0301 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0070 -0.0013 -0.0185 -0.0025 ( 67.76%) 0.8231* O 3 s( 33.76%)p 1.95( 65.94%)d 0.01( 0.31%) 0.0000 0.5805 -0.0232 0.0038 -0.0001 0.6439 -0.0116 -0.0066 0.0006 0.4945 -0.0053 -0.0094 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0440 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0002 -0.0330 -0.0002 6. (1.98258) BD ( 1) C 2 - H 5 ( 58.46%) 0.7646* C 2 s( 30.49%)p 2.28( 69.46%)d 0.00( 0.06%) -0.0002 0.5502 0.0463 0.0012 0.0005 -0.1859 0.0139 0.0035 0.0003 0.8122 -0.0112 -0.0059 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0058 -0.0052 0.0031 ( 41.54%) 0.6445* H 5 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0026 0.0001 -0.0008 -0.0245 0.0000 7. (1.98916) BD ( 1) O 3 - H 4 ( 73.87%) 0.8595* O 3 s( 20.87%)p 3.77( 78.77%)d 0.02( 0.37%) -0.0002 0.4567 -0.0007 -0.0085 -0.0000 -0.7604 0.0282 -0.0035 0.0013 0.4568 0.0055 -0.0008 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0503 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0024 -0.0320 0.0005 ( 26.13%) 0.5112* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0017 0.0139 -0.0140 0.0000 8. (1.99919) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0004 -0.0000 0.0000 -0.0000 0.0001 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. (1.99902) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -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 0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 11. (1.98351) LP ( 1) O 3 s( 45.35%)p 1.20( 54.53%)d 0.00( 0.13%) -0.0000 0.6732 0.0145 0.0019 0.0001 -0.0392 0.0056 0.0038 -0.0016 -0.7373 -0.0060 -0.0025 -0.0035 -0.0000 -0.0000 -0.0000 -0.0000 -0.0014 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0336 -0.0018 0.0121 0.0002 12. (1.87837) LP ( 2) O 3 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0185 0.0030 -0.0011 0.0000 0.0000 0.0001 0.0005 0.0474 -0.0024 0.0000 0.0000 0.0000 0.0000 13. (0.00462) RY*( 1) C 1 s( 16.09%)p 4.75( 76.41%)d 0.47( 7.50%) -0.0000 0.0051 0.4000 0.0297 -0.0033 -0.0344 -0.6819 0.1244 0.0517 0.0207 -0.5114 0.1015 -0.0867 -0.0000 -0.0000 -0.0000 -0.0000 0.0262 -0.1268 -0.0000 -0.0000 -0.0000 -0.0000 0.1033 -0.2136 -0.0352 0.0261 14. (0.00121) RY*( 2) C 1 s( 0.00%)p 1.00( 85.22%)d 0.17( 14.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0479 0.9098 0.1066 0.1044 0.0000 0.0000 0.0190 0.1089 0.2831 -0.2355 0.0000 0.0000 0.0000 0.0000 15. (0.00099) RY*( 3) C 1 s( 25.61%)p 2.65( 67.93%)d 0.25( 6.46%) -0.0000 0.0132 0.4885 0.1312 -0.0082 -0.0452 -0.2315 0.2309 0.1443 0.0192 0.7032 -0.2178 -0.0855 0.0000 0.0000 0.0000 0.0000 -0.0515 0.1659 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0465 0.1624 -0.0757 16. (0.00038) RY*( 4) C 1 s( 9.38%)p 3.27( 30.72%)d 6.38( 59.89%) 0.0000 -0.0157 0.2978 -0.0625 0.0311 0.0370 0.4233 0.2298 0.0655 -0.0047 -0.1662 0.0817 -0.1878 0.0000 0.0000 0.0000 0.0000 -0.5723 0.2336 0.0000 0.0000 0.0000 0.0000 0.3367 -0.1341 -0.2650 0.1236 17. (0.00017) RY*( 5) C 1 s( 43.34%)p 0.53( 22.80%)d 0.78( 33.86%) 0.0000 0.0048 0.1124 0.6486 0.0114 0.0135 0.2913 -0.2876 0.2381 -0.0054 -0.0552 0.0040 0.0220 0.0000 0.0000 0.0000 0.0000 0.1674 -0.2445 0.0000 0.0000 0.0000 0.0000 0.2739 -0.3619 0.1623 -0.1357 18. (0.00002) RY*( 6) C 1 s( 6.22%)p 3.08( 19.15%)d11.99( 74.63%) 19. (0.00000) RY*( 7) C 1 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.06%) 20. (0.00000) RY*( 8) C 1 s( 0.85%)p99.99( 97.49%)d 1.94( 1.66%) 21. (0.00000) RY*( 9) C 1 s( 2.70%)p33.68( 90.99%)d 2.33( 6.31%) 22. (0.00000) RY*(10) C 1 s( 18.72%)p 3.85( 72.10%)d 0.49( 9.19%) 23. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00001) RY*(13) C 1 s( 38.88%)p 0.52( 20.38%)d 1.05( 40.74%) 26. (0.00001) RY*(14) C 1 s( 7.06%)p 1.28( 9.05%)d11.88( 83.89%) 27. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 28. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.37%)d71.81( 98.63%) 29. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 8.40%)d10.90( 91.60%) 30. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 5.01%)d18.97( 94.99%) 31. (0.00000) RY*(19) C 1 s( 13.62%)p 0.49( 6.69%)d 5.85( 79.68%) 32. (0.00000) RY*(20) C 1 s( 13.27%)p 0.23( 3.06%)d 6.31( 83.68%) 33. (0.00000) RY*(21) C 1 s( 3.95%)p20.78( 82.05%)d 3.55( 14.00%) 34. (0.00000) RY*(22) C 1 s( 0.39%)p 3.78( 1.48%)d99.99( 98.12%) 35. (0.00428) RY*( 1) C 2 s( 2.82%)p33.07( 93.12%)d 1.44( 4.06%) 0.0000 0.0249 0.1560 0.0442 -0.0354 -0.0379 0.3014 0.0169 0.1115 -0.0208 0.8913 0.1760 -0.0214 0.0000 0.0000 0.0000 0.0000 0.1110 -0.0035 0.0000 0.0000 0.0000 0.0000 0.1598 -0.0352 0.0059 0.0383 36. (0.00276) RY*( 2) C 2 s( 55.01%)p 0.66( 36.41%)d 0.16( 8.58%) -0.0000 0.0104 0.7336 -0.1084 -0.0064 0.0259 -0.5300 0.1322 -0.0629 -0.0393 0.1233 -0.0742 0.1971 -0.0000 -0.0000 -0.0000 -0.0000 0.0173 -0.0298 -0.0000 -0.0000 -0.0000 -0.0000 -0.2621 0.0669 0.0290 0.1029 37. (0.00227) RY*( 3) C 2 s( 17.87%)p 3.69( 66.02%)d 0.90( 16.10%) 0.0000 0.0023 0.4220 -0.0211 0.0129 -0.0418 0.7164 -0.0524 0.2026 -0.0610 -0.2327 -0.1728 0.1174 0.0000 0.0000 0.0000 0.0000 -0.2583 0.0482 0.0000 0.0000 0.0000 0.0000 -0.2448 0.0640 0.1048 0.1303 38. (0.00153) RY*( 4) C 2 s( 0.00%)p 1.00( 9.63%)d 9.39( 90.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0302 -0.2737 -0.1300 0.0595 0.0000 0.0000 0.8505 0.2717 0.2973 0.1346 0.0000 0.0000 0.0000 0.0000 39. (0.00066) RY*( 5) C 2 s( 5.12%)p10.89( 55.80%)d 7.63( 39.08%) 0.0000 -0.0000 0.1839 -0.1174 -0.0601 -0.0145 -0.0789 -0.6686 -0.2256 -0.0043 -0.0315 0.2278 0.0279 -0.0000 -0.0000 -0.0000 -0.0000 -0.4022 -0.1052 -0.0000 -0.0000 -0.0000 -0.0000 0.4346 0.1484 0.0603 0.0577 40. (0.00011) RY*( 6) C 2 s( 26.62%)p 2.07( 55.18%)d 0.68( 18.20%) -0.0000 -0.0003 0.0227 0.5154 -0.0059 0.0045 -0.1897 -0.5629 0.4101 0.0024 0.0269 -0.0739 -0.1569 0.0000 0.0000 0.0000 0.0000 0.1650 0.2067 0.0000 0.0000 0.0000 0.0000 -0.2707 -0.1511 0.1264 -0.0021 41. (0.00000) RY*( 7) C 2 s( 99.45%)p 0.00( 0.35%)d 0.00( 0.20%) 42. (0.00001) RY*( 8) C 2 s( 1.86%)p50.92( 94.59%)d 1.91( 3.55%) 43. (0.00000) RY*( 9) C 2 s( 7.16%)p12.91( 92.42%)d 0.06( 0.42%) 44. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 90.56%)d 0.10( 9.44%) 45. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 98.13%)d 0.02( 1.87%) 46. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 47. (0.00001) RY*(13) C 2 s( 30.25%)p 0.51( 15.54%)d 1.79( 54.21%) 48. (0.00000) RY*(14) C 2 s( 8.11%)p 0.11( 0.85%)d11.22( 91.03%) 49. (0.00001) RY*(15) C 2 s( 10.97%)p 6.87( 75.32%)d 1.25( 13.71%) 50. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 51. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 52. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 53. (0.00000) RY*(19) C 2 s( 27.32%)p 0.45( 12.37%)d 2.21( 60.31%) 54. (0.00000) RY*(20) C 2 s( 3.51%)p 0.11( 0.40%)d27.41( 96.09%) 55. (0.00000) RY*(21) C 2 s( 1.37%)p 1.22( 1.67%)d70.65( 96.96%) 56. (0.00000) RY*(22) C 2 s( 2.22%)p 0.23( 0.52%)d43.71( 97.26%) 57. (0.00357) RY*( 1) O 3 s( 25.75%)p 2.82( 72.71%)d 0.06( 1.53%) -0.0000 -0.0043 0.5022 0.0727 -0.0025 0.0184 0.5395 0.0203 -0.0274 0.0129 -0.6489 0.1152 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0439 0.0000 0.0000 0.0000 0.0000 -0.0418 -0.1056 0.0163 0.0155 58. (0.00323) RY*( 2) O 3 s( 0.00%)p 1.00( 95.62%)d 0.05( 4.38%) 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 -0.0211 0.9776 -0.0011 0.0034 0.0000 0.0000 -0.1625 -0.0775 0.0612 -0.0871 0.0000 0.0000 0.0000 0.0000 59. (0.00055) RY*( 3) O 3 s( 50.50%)p 0.52( 26.07%)d 0.46( 23.44%) -0.0000 -0.0052 0.6905 -0.1675 -0.0092 0.0013 -0.4500 -0.1921 0.0614 0.0191 0.1046 -0.0616 0.0488 -0.0000 -0.0000 -0.0000 -0.0000 -0.0505 0.0184 -0.0000 -0.0000 -0.0000 -0.0000 0.4244 -0.0822 -0.2092 0.0284 60. (0.00015) RY*( 4) O 3 s( 9.96%)p 3.64( 36.29%)d 5.40( 53.75%) 0.0000 0.0119 0.2727 0.1574 -0.0172 -0.0372 -0.3446 0.0953 -0.2152 -0.0049 -0.1133 -0.4093 -0.0838 -0.0000 -0.0000 -0.0000 -0.0000 0.4312 -0.0803 -0.0000 -0.0000 -0.0000 -0.0000 -0.5525 0.1657 0.1114 -0.0013 61. (0.00010) RY*( 5) O 3 s( 15.74%)p 3.73( 58.75%)d 1.62( 25.51%) 0.0000 0.0092 0.3945 -0.0409 0.0085 0.0479 0.3857 0.2285 -0.0547 0.0060 0.6013 -0.1396 0.0143 0.0000 0.0000 0.0000 0.0000 -0.3810 -0.0638 0.0000 0.0000 0.0000 0.0000 -0.2337 0.1324 0.1827 -0.0153 62. (0.00001) RY*( 6) O 3 s( 0.79%)p97.73( 77.42%)d27.51( 21.79%) 63. (0.00001) RY*( 7) O 3 s( 2.95%)p17.49( 51.60%)d15.41( 45.46%) 64. (0.00002) RY*( 8) O 3 s( 0.31%)p64.96( 20.41%)d99.99( 79.28%) 65. (0.00000) RY*( 9) O 3 s( 2.52%)p34.09( 85.88%)d 4.61( 11.60%) 66. (0.00000) RY*(10) O 3 s( 0.78%)p99.99( 95.50%)d 4.78( 3.73%) 67. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 68. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY*(13) O 3 s( 2.79%)p22.29( 62.16%)d12.57( 35.05%) 70. (0.00000) RY*(14) O 3 s( 0.07%)p32.80( 2.43%)d99.99( 97.49%) 71. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 2.69%)d36.19( 97.31%) 72. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 73. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 74. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 75. (0.00000) RY*(19) O 3 s( 87.81%)p 0.11( 9.24%)d 0.03( 2.95%) 76. (0.00000) RY*(20) O 3 s( 0.18%)p12.73( 2.26%)d99.99( 97.56%) 77. (0.00000) RY*(21) O 3 s( 99.82%)p 0.00( 0.03%)d 0.00( 0.15%) 78. (0.00000) RY*(22) O 3 s( 0.05%)p 0.51( 0.03%)d99.99( 99.92%) 79. (0.00079) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 80. (0.00069) RY*( 2) H 4 s( 77.00%)p 0.30( 23.00%) 0.0026 0.8569 0.1888 0.2307 0.4205 0.0000 81. (0.00054) RY*( 3) H 4 s( 48.84%)p 1.05( 51.16%) -0.0049 -0.4549 0.5305 0.6265 0.3451 0.0000 82. (0.00021) RY*( 4) H 4 s( 69.05%)p 0.45( 30.95%) -0.0013 0.1166 0.8228 -0.3979 -0.3887 -0.0000 83. (0.00001) RY*( 5) H 4 s( 5.15%)p18.43( 94.85%) 84. (0.00102) RY*( 1) H 5 s( 96.58%)p 0.04( 3.42%) -0.0041 0.9827 0.0015 0.1716 -0.0690 0.0000 85. (0.00026) 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. (0.00012) RY*( 3) H 5 s( 94.59%)p 0.06( 5.41%) -0.0058 -0.0159 0.9724 -0.0110 -0.2324 0.0000 87. (0.00007) RY*( 4) H 5 s( 3.35%)p28.87( 96.65%) 88. (0.00003) RY*( 5) H 5 s( 5.54%)p17.04( 94.46%) 89. (0.00037) RY*( 1) H 6 s( 91.15%)p 0.10( 8.85%) -0.0023 0.9547 -0.0106 -0.2859 0.0823 0.0000 90. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 91. (0.00012) RY*( 3) H 6 s( 85.52%)p 0.17( 14.48%) 0.0052 -0.0206 0.9245 0.0063 0.3804 0.0000 92. (0.00010) RY*( 4) H 6 s( 15.69%)p 5.38( 84.31%) -0.0074 0.1754 0.3550 0.3255 -0.8586 -0.0000 93. (0.00001) RY*( 5) H 6 s( 7.68%)p12.03( 92.32%) 94. (0.00140) RY*( 1) H 7 s( 96.31%)p 0.04( 3.69%) -0.0016 0.9814 0.0031 -0.1878 -0.0404 0.0000 95. (0.00033) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 96. (0.00012) RY*( 3) H 7 s( 80.67%)p 0.24( 19.33%) 0.0070 -0.0677 0.8956 -0.2636 -0.3518 0.0000 97. (0.00005) RY*( 4) H 7 s( 21.60%)p 3.63( 78.40%) 98. (0.00002) RY*( 5) H 7 s( 1.46%)p67.35( 98.54%) 99. (0.11805) BD*( 1) C 1 - C 2 ( 46.39%) 0.6811* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9985 -0.0459 -0.0085 0.0010 -0.0000 -0.0000 0.0202 0.0037 -0.0174 0.0051 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.61%) -0.7322* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9986 0.0450 -0.0109 -0.0062 -0.0000 -0.0000 -0.0211 -0.0036 0.0042 -0.0090 -0.0000 -0.0000 -0.0000 -0.0000 100. (0.00961) BD*( 2) C 1 - C 2 ( 50.81%) 0.7128* C 1 s( 39.05%)p 1.56( 60.76%)d 0.00( 0.19%) 0.0002 0.6238 -0.0374 0.0023 -0.0001 -0.7278 0.0463 0.0040 -0.0040 0.2745 -0.0190 -0.0019 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0258 0.0034 -0.0282 0.0031 ( 49.19%) -0.7013* C 2 s( 43.97%)p 1.27( 55.99%)d 0.00( 0.05%) 0.0000 0.6627 -0.0233 0.0026 -0.0003 0.6891 0.0256 -0.0098 0.0002 -0.2902 -0.0015 0.0028 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0143 0.0055 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0071 -0.0080 0.0047 101. (0.00389) BD*( 1) C 1 - H 6 ( 40.25%) 0.6344* C 1 s( 30.22%)p 2.31( 69.69%)d 0.00( 0.09%) 0.0004 -0.5496 -0.0129 0.0019 0.0003 -0.6612 0.0148 -0.0012 0.0043 -0.5093 -0.0082 0.0054 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0230 -0.0061 -0.0000 -0.0000 -0.0000 -0.0000 0.0040 -0.0038 0.0168 -0.0005 ( 59.75%) -0.7730* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0001 0.0133 0.0138 -0.0000 102. (0.00839) BD*( 1) C 1 - H 7 ( 40.03%) 0.6327* C 1 s( 30.77%)p 2.25( 69.16%)d 0.00( 0.07%) -0.0001 0.5544 0.0196 0.0001 0.0003 0.1655 -0.0194 0.0038 -0.0012 -0.8147 0.0064 0.0054 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0033 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0179 -0.0092 -0.0166 -0.0002 ( 59.97%) -0.7744* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0002 -0.0014 0.0211 -0.0000 103. (0.02327) BD*( 1) C 2 - O 3 ( 67.76%) 0.8231* C 2 s( 25.90%)p 2.86( 73.97%)d 0.01( 0.13%) -0.0001 0.5070 -0.0431 -0.0067 -0.0005 -0.6971 -0.0551 0.0007 0.0014 -0.4996 -0.0340 0.0007 0.0060 0.0000 0.0000 0.0000 0.0000 0.0301 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0070 -0.0013 -0.0185 -0.0025 ( 32.24%) -0.5678* O 3 s( 33.76%)p 1.95( 65.94%)d 0.01( 0.31%) 0.0000 0.5805 -0.0232 0.0038 -0.0001 0.6439 -0.0116 -0.0066 0.0006 0.4945 -0.0053 -0.0094 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0440 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0002 -0.0330 -0.0002 104. (0.02550) BD*( 1) C 2 - H 5 ( 41.54%) 0.6445* C 2 s( 30.49%)p 2.28( 69.46%)d 0.00( 0.06%) 0.0002 -0.5502 -0.0463 -0.0012 -0.0005 0.1859 -0.0139 -0.0035 -0.0003 -0.8122 0.0112 0.0059 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0110 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0192 -0.0058 0.0052 -0.0031 ( 58.46%) -0.7646* H 5 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0026 -0.0001 0.0008 0.0245 -0.0000 105. (0.00427) BD*( 1) O 3 - H 4 ( 26.13%) 0.5112* O 3 s( 20.87%)p 3.77( 78.77%)d 0.02( 0.37%) 0.0002 -0.4567 0.0007 0.0085 0.0000 0.7604 -0.0282 0.0035 -0.0013 -0.4568 -0.0055 0.0008 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0503 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 0.0092 -0.0024 0.0320 -0.0005 ( 73.87%) -0.8595* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0017 -0.0139 0.0140 -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 90.0 158.8 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) C 1 - C 2 90.0 158.8 -- -- -- 90.0 337.6 1.2 5. BD ( 1) C 2 - O 3 90.0 216.5 90.0 215.1 1.4 -- -- -- 6. BD ( 1) C 2 - H 5 90.0 100.8 90.0 102.0 1.1 -- -- -- 7. BD ( 1) O 3 - H 4 90.0 146.3 90.0 148.0 1.7 -- -- -- 11. LP ( 1) O 3 -- -- 90.0 267.6 -- -- -- -- 12. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 99. BD*( 1) C 1 - C 2 90.0 158.8 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 58. RY*( 2) O 3 1.62 0.82 0.032 1. BD ( 1) C 1 - C 2 / 99. BD*( 1) C 1 - C 2 0.92 0.31 0.016 2. BD ( 2) C 1 - C 2 / 57. RY*( 1) O 3 0.85 1.55 0.032 2. BD ( 2) C 1 - C 2 /101. BD*( 1) C 1 - H 6 0.85 1.20 0.029 2. BD ( 2) C 1 - C 2 /102. BD*( 1) C 1 - H 7 0.89 1.20 0.029 2. BD ( 2) C 1 - C 2 /103. BD*( 1) C 2 - O 3 0.54 1.11 0.022 2. BD ( 2) C 1 - C 2 /104. BD*( 1) C 2 - H 5 1.32 1.16 0.035 2. BD ( 2) C 1 - C 2 /105. BD*( 1) O 3 - H 4 1.27 1.16 0.034 3. BD ( 1) C 1 - H 6 / 35. RY*( 1) C 2 0.76 1.68 0.032 3. BD ( 1) C 1 - H 6 / 36. RY*( 2) C 2 0.72 1.68 0.031 3. BD ( 1) C 1 - H 6 / 37. RY*( 3) C 2 1.09 1.80 0.040 3. BD ( 1) C 1 - H 6 /100. BD*( 2) C 1 - C 2 0.89 1.17 0.029 3. BD ( 1) C 1 - H 6 /103. BD*( 1) C 2 - O 3 7.88 0.86 0.074 3. BD ( 1) C 1 - H 6 /104. BD*( 1) C 2 - H 5 0.51 0.91 0.019 4. BD ( 1) C 1 - H 7 / 35. RY*( 1) C 2 0.69 1.68 0.031 4. BD ( 1) C 1 - H 7 / 36. RY*( 2) C 2 1.39 1.68 0.043 4. BD ( 1) C 1 - H 7 / 39. RY*( 5) C 2 0.75 2.82 0.041 4. BD ( 1) C 1 - H 7 /100. BD*( 2) C 1 - C 2 0.95 1.17 0.030 4. BD ( 1) C 1 - H 7 /103. BD*( 1) C 2 - O 3 1.26 0.86 0.029 4. BD ( 1) C 1 - H 7 /104. BD*( 1) C 2 - H 5 4.99 0.91 0.060 5. BD ( 1) C 2 - O 3 / 15. RY*( 3) C 1 1.04 2.23 0.043 5. BD ( 1) C 2 - O 3 /100. BD*( 2) C 1 - C 2 0.87 1.56 0.033 5. BD ( 1) C 2 - O 3 /101. BD*( 1) C 1 - H 6 1.50 1.35 0.040 6. BD ( 1) C 2 - H 5 / 13. RY*( 1) C 1 3.08 1.62 0.063 6. BD ( 1) C 2 - H 5 / 57. RY*( 1) O 3 1.07 1.33 0.034 6. BD ( 1) C 2 - H 5 /100. BD*( 2) C 1 - C 2 1.40 1.20 0.037 6. BD ( 1) C 2 - H 5 /101. BD*( 1) C 1 - H 6 0.61 0.98 0.022 6. BD ( 1) C 2 - H 5 /102. BD*( 1) C 1 - H 7 4.11 0.98 0.057 6. BD ( 1) C 2 - H 5 /103. BD*( 1) C 2 - O 3 1.13 0.89 0.028 7. BD ( 1) O 3 - H 4 / 35. RY*( 1) C 2 2.77 1.91 0.065 7. BD ( 1) O 3 - H 4 /100. BD*( 2) C 1 - C 2 3.67 1.40 0.064 7. BD ( 1) O 3 - H 4 /104. BD*( 1) C 2 - H 5 0.88 1.14 0.028 8. CR ( 1) C 1 / 36. RY*( 2) C 2 2.07 11.18 0.136 8. CR ( 1) C 1 / 37. RY*( 3) C 2 0.76 11.30 0.083 8. CR ( 1) C 1 / 94. RY*( 1) H 7 0.51 10.82 0.067 8. CR ( 1) C 1 /103. BD*( 1) C 2 - O 3 0.86 10.36 0.085 8. CR ( 1) C 1 /104. BD*( 1) C 2 - H 5 0.62 10.41 0.072 9. CR ( 1) C 2 / 13. RY*( 1) C 1 0.79 11.18 0.084 9. CR ( 1) C 2 / 15. RY*( 3) C 1 1.33 11.43 0.110 9. CR ( 1) C 2 /100. BD*( 2) C 1 - C 2 1.43 10.76 0.111 9. CR ( 1) C 2 /103. BD*( 1) C 2 - O 3 1.57 10.45 0.115 10. CR ( 1) O 3 / 35. RY*( 1) C 2 1.62 20.12 0.161 10. CR ( 1) O 3 / 37. RY*( 3) C 2 0.92 20.24 0.122 10. CR ( 1) O 3 / 82. RY*( 4) H 4 0.56 20.94 0.096 11. LP ( 1) O 3 / 35. RY*( 1) C 2 1.92 1.78 0.052 11. LP ( 1) O 3 / 37. RY*( 3) C 2 1.12 1.90 0.041 11. LP ( 1) O 3 / 80. RY*( 2) H 4 0.86 2.08 0.038 11. LP ( 1) O 3 /104. BD*( 1) C 2 - H 5 4.32 1.01 0.059 12. LP ( 2) O 3 / 38. RY*( 4) C 2 1.64 2.39 0.058 12. LP ( 2) O 3 / 79. RY*( 1) H 4 1.14 2.22 0.046 12. LP ( 2) O 3 / 99. BD*( 1) C 1 - C 2 30.60 0.36 0.094 99. BD*( 1) C 1 - C 2 / 14. RY*( 2) C 1 0.91 0.43 0.072 99. BD*( 1) C 1 - C 2 / 44. RY*( 10) C 2 0.74 0.74 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4O) 1. BD ( 1) C 1 - C 2 1.99600 -0.28173 58(v),99(g) 2. BD ( 2) C 1 - C 2 1.99158 -0.76317 104(g),105(v),102(g),101(g) 57(v),103(g) 3. BD ( 1) C 1 - H 6 1.97730 -0.51659 103(v),37(v),100(g),35(v) 36(v),104(v) 4. BD ( 1) C 1 - H 7 1.98173 -0.51647 104(v),36(v),103(v),100(g) 39(v),35(v) 5. BD ( 1) C 2 - O 3 1.99564 -0.90778 101(v),15(v),100(g) 6. BD ( 1) C 2 - H 5 1.98258 -0.54446 102(v),13(v),100(g),103(g) 57(v),101(v) 7. BD ( 1) O 3 - H 4 1.98916 -0.74738 100(v),35(v),104(v) 8. CR ( 1) C 1 1.99919 -10.01323 36(v),103(v),37(v),104(v) 94(v) 9. CR ( 1) C 2 1.99902 -10.10414 103(g),100(g),15(v),13(v) 10. CR ( 1) O 3 1.99975 -18.95368 35(v),37(v),82(v) 11. LP ( 1) O 3 1.98351 -0.61674 104(v),35(v),37(v),80(v) 12. LP ( 2) O 3 1.87837 -0.32937 99(v),38(v),79(v) 13. RY*( 1) C 1 0.00462 1.07487 14. RY*( 2) C 1 0.00121 0.45775 15. RY*( 3) C 1 0.00099 1.32336 16. RY*( 4) C 1 0.00038 1.51562 17. RY*( 5) C 1 0.00017 0.88124 18. RY*( 6) C 1 0.00002 1.27176 19. RY*( 7) C 1 0.00000 22.95250 20. RY*( 8) C 1 0.00000 0.92281 21. RY*( 9) C 1 0.00000 2.43629 22. RY*( 10) C 1 0.00000 0.83483 23. RY*( 11) C 1 0.00000 0.88321 24. RY*( 12) C 1 0.00000 2.21937 25. RY*( 13) C 1 0.00001 1.23171 26. RY*( 14) C 1 0.00001 2.87916 27. RY*( 15) C 1 0.00000 1.39494 28. RY*( 16) C 1 0.00000 2.68945 29. RY*( 17) C 1 0.00000 1.20656 30. RY*( 18) C 1 0.00000 2.67800 31. RY*( 19) C 1 0.00000 1.74018 32. RY*( 20) C 1 0.00000 3.06432 33. RY*( 21) C 1 0.00000 2.24997 34. RY*( 22) C 1 0.00000 3.21451 35. RY*( 1) C 2 0.00428 1.16544 36. RY*( 2) C 2 0.00276 1.16273 37. RY*( 3) C 2 0.00227 1.28456 38. RY*( 4) C 2 0.00153 2.05777 39. RY*( 5) C 2 0.00066 2.30083 40. RY*( 6) C 2 0.00011 1.86089 41. RY*( 7) C 2 0.00000 21.23657 42. RY*( 8) C 2 0.00001 0.44187 43. RY*( 9) C 2 0.00000 2.68721 44. RY*( 10) C 2 0.00000 0.76754 45. RY*( 11) C 2 0.00000 0.32888 46. RY*( 12) C 2 0.00000 2.57583 47. RY*( 13) C 2 0.00001 2.52369 48. RY*( 14) C 2 0.00000 2.73322 49. RY*( 15) C 2 0.00001 1.92616 50. RY*( 16) C 2 0.00000 2.47959 51. RY*( 17) C 2 0.00000 2.66603 52. RY*( 18) C 2 0.00000 1.92113 53. RY*( 19) C 2 0.00000 2.26620 54. RY*( 20) C 2 0.00000 2.85813 55. RY*( 21) C 2 0.00000 2.92364 56. RY*( 22) C 2 0.00000 2.36871 57. RY*( 1) O 3 0.00357 0.78528 58. RY*( 2) O 3 0.00323 0.53496 59. RY*( 3) O 3 0.00055 0.79563 60. RY*( 4) O 3 0.00015 1.75825 61. RY*( 5) O 3 0.00010 1.13225 62. RY*( 6) O 3 0.00001 1.40521 63. RY*( 7) O 3 0.00001 1.74735 64. RY*( 8) O 3 0.00002 2.18606 65. RY*( 9) O 3 0.00000 4.11593 66. RY*( 10) O 3 0.00000 5.19593 67. RY*( 11) O 3 0.00000 0.97381 68. RY*( 12) O 3 0.00000 4.79015 69. RY*( 13) O 3 0.00000 1.37609 70. RY*( 14) O 3 0.00000 6.89790 71. RY*( 15) O 3 0.00000 1.42705 72. RY*( 16) O 3 0.00000 6.70004 73. RY*( 17) O 3 0.00000 1.45650 74. RY*( 18) O 3 0.00000 6.69211 75. RY*( 19) O 3 0.00000 1.68358 76. RY*( 20) O 3 0.00000 6.29588 77. RY*( 21) O 3 0.00000 49.46118 78. RY*( 22) O 3 0.00000 6.82913 79. RY*( 1) H 4 0.00079 1.88928 80. RY*( 2) H 4 0.00069 1.45880 81. RY*( 3) H 4 0.00054 1.54363 82. RY*( 4) H 4 0.00021 1.98920 83. RY*( 5) H 4 0.00001 2.56154 84. RY*( 1) H 5 0.00102 0.70615 85. RY*( 2) H 5 0.00026 1.70149 86. RY*( 3) H 5 0.00012 2.01916 87. RY*( 4) H 5 0.00007 2.18494 88. RY*( 5) H 5 0.00003 2.77989 89. RY*( 1) H 6 0.00037 0.82873 90. RY*( 2) H 6 0.00022 1.79930 91. RY*( 3) H 6 0.00012 2.15442 92. RY*( 4) H 6 0.00010 2.23699 93. RY*( 5) H 6 0.00001 2.49946 94. RY*( 1) H 7 0.00140 0.80361 95. RY*( 2) H 7 0.00033 1.80328 96. RY*( 3) H 7 0.00012 2.05536 97. RY*( 4) H 7 0.00005 2.27390 98. RY*( 5) H 7 0.00002 2.56587 99. BD*( 1) C 1 - C 2 0.11805 0.03246 14(g),44(g) 100. BD*( 2) C 1 - C 2 0.00961 0.65370 101. BD*( 1) C 1 - H 6 0.00389 0.43880 102. BD*( 1) C 1 - H 7 0.00839 0.43788 103. BD*( 1) C 2 - O 3 0.02327 0.34458 104. BD*( 1) C 2 - H 5 0.02550 0.39539 105. BD*( 1) O 3 - H 4 0.00427 0.39775 ------------------------------- Total Lewis 23.77383 ( 99.0576%) Valence non-Lewis 0.19299 ( 0.8041%) Rydberg non-Lewis 0.03318 ( 0.1383%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H4O1\ESSELMAN\04-Aug-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H4O viny l alcohol\\0,1\C\C,1,1.325293818\O,2,1.369089419,1,122.3297356\H,3,0.9 61561257,2,109.8298866,1,180.,0\H,2,1.086215455,1,122.0563833,3,180.,0 \H,1,1.079937648,2,119.7496798,3,180.,0\H,1,1.082520944,2,121.4705599, 3,0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-153.8672349\RMSD=8.493 e-09\Dipole=-0.4477913,0.,0.6021214\Quadrupole=-0.8521033,-2.4461395,3 .2982428,0.,-0.4207932,0.\PG=CS [SG(C2H4O1)]\\@ The archive entry for this job was punched. ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 1 minutes 20.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 4 14:14:26 2026.