Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395282/Gau-3276438.inp" -scrdir="/scratch/webmo-1704971/395282/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3276440. 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 24-Jul-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; ---------------- C3H8O 1-propanol ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 3 B5 2 A4 1 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.52924 B2 1.51816 B3 1.42949 B4 0.96257 B5 1.09822 B6 1.09822 B7 1.09389 B8 1.09389 B9 1.0917 B10 1.09358 B11 1.09358 A1 112.49621 A2 108.34814 A3 109.00285 A4 109.95085 A5 109.95085 A6 110.26086 A7 110.26086 A8 110.98897 A9 111.46249 A10 111.46249 D1 180. D2 180. D3 -59.24812 D4 59.24812 D5 121.27131 D6 -121.27131 D7 180. D8 -60.14914 D9 60.14914 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 1.529238 3 6 0 1.402634 0.000000 2.110120 4 8 0 1.299233 0.000000 3.535861 5 1 0 2.184291 0.000000 3.914301 6 1 0 1.950811 -0.887157 1.765823 7 1 0 1.950811 0.887157 1.765823 8 1 0 -0.532693 0.877116 1.908046 9 1 0 -0.532693 -0.877116 1.908046 10 1 0 -1.019269 0.000000 -0.391035 11 1 0 0.506580 0.882721 -0.400134 12 1 0 0.506580 -0.882721 -0.400134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529238 0.000000 3 C 2.533769 1.518158 0.000000 4 O 3.767004 2.390511 1.429486 0.000000 5 H 4.482508 3.234138 1.966229 0.962571 0.000000 6 H 2.776840 2.156080 1.098220 2.084380 2.336133 7 H 2.776840 2.156080 1.098220 2.084380 2.336133 8 H 2.166503 1.093888 2.134398 2.602896 3.489469 9 H 2.166503 1.093888 2.134398 2.602896 3.489469 10 H 1.091704 2.174019 3.481578 4.560260 5.366443 11 H 1.093584 2.181352 2.807754 4.110907 4.712563 12 H 1.093584 2.181352 2.807754 4.110907 4.712563 6 7 8 9 10 6 H 0.000000 7 H 1.774314 0.000000 8 H 3.049702 2.487593 0.000000 9 H 2.487593 3.049702 1.754232 0.000000 10 H 3.776302 3.776302 2.508359 2.508359 0.000000 11 H 3.147958 2.603304 2.531366 3.082987 1.762809 12 H 2.603304 3.147958 3.082987 2.531366 1.762809 11 12 11 H 0.000000 12 H 1.765442 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 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 -1.445991 1.238724 -0.000000 2 6 0 0.000000 0.741049 -0.000000 3 6 0 0.092787 -0.774271 0.000000 4 8 0 1.474566 -1.140492 0.000000 5 1 0 1.544371 -2.100529 0.000000 6 1 0 -0.411166 -1.180559 0.887157 7 1 0 -0.411166 -1.180559 -0.887157 8 1 0 0.531546 1.121465 -0.877116 9 1 0 0.531546 1.121465 0.877116 10 1 0 -1.484029 2.329765 -0.000000 11 1 0 -1.989204 0.889940 -0.882721 12 1 0 -1.989204 0.889940 0.882721 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6991885 3.7842129 3.5325743 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 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 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2116077011 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+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= 156 RedAO= T EigKep= 7.37D-05 NBF= 104 52 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 104 52 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=113024965. 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) = -194.423428912 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12356 -10.21553 -10.16492 -10.16204 -1.02219 Alpha occ. eigenvalues -- -0.78377 -0.67890 -0.59063 -0.51627 -0.48024 Alpha occ. eigenvalues -- -0.43598 -0.41139 -0.37302 -0.36776 -0.34156 Alpha occ. eigenvalues -- -0.33075 -0.27966 Alpha virt. eigenvalues -- 0.00053 0.01045 0.03222 0.03623 0.05358 Alpha virt. eigenvalues -- 0.06890 0.07380 0.08016 0.08976 0.10366 Alpha virt. eigenvalues -- 0.11853 0.13694 0.16250 0.16580 0.17451 Alpha virt. eigenvalues -- 0.17866 0.19704 0.20706 0.21430 0.23140 Alpha virt. eigenvalues -- 0.24969 0.25000 0.26000 0.26564 0.28053 Alpha virt. eigenvalues -- 0.33890 0.35432 0.39483 0.41560 0.41791 Alpha virt. eigenvalues -- 0.42477 0.47333 0.50847 0.51805 0.54637 Alpha virt. eigenvalues -- 0.57921 0.59131 0.59143 0.60301 0.60403 Alpha virt. eigenvalues -- 0.64112 0.66493 0.69058 0.69921 0.72082 Alpha virt. eigenvalues -- 0.73128 0.79198 0.86765 0.87763 0.91238 Alpha virt. eigenvalues -- 0.97502 0.97740 0.99796 1.00168 1.02841 Alpha virt. eigenvalues -- 1.06065 1.14502 1.16048 1.17686 1.22647 Alpha virt. eigenvalues -- 1.23497 1.26432 1.32790 1.33221 1.35541 Alpha virt. eigenvalues -- 1.43922 1.46822 1.51921 1.54215 1.59413 Alpha virt. eigenvalues -- 1.69547 1.70558 1.71908 1.76195 1.77057 Alpha virt. eigenvalues -- 1.88597 1.92102 2.02827 2.04743 2.07315 Alpha virt. eigenvalues -- 2.10777 2.14261 2.21309 2.23351 2.24556 Alpha virt. eigenvalues -- 2.27422 2.30439 2.33789 2.35230 2.38578 Alpha virt. eigenvalues -- 2.39334 2.45652 2.49558 2.51306 2.61788 Alpha virt. eigenvalues -- 2.62500 2.67233 2.69057 2.71202 2.79640 Alpha virt. eigenvalues -- 2.82000 2.86655 2.94511 3.04051 3.21641 Alpha virt. eigenvalues -- 3.22780 3.28791 3.30039 3.36833 3.39357 Alpha virt. eigenvalues -- 3.40981 3.45748 3.46384 3.49391 3.55400 Alpha virt. eigenvalues -- 3.56425 3.57728 3.59099 3.63123 3.69685 Alpha virt. eigenvalues -- 3.93497 4.19385 4.22197 4.24176 4.27122 Alpha virt. eigenvalues -- 4.41042 4.53799 5.01324 5.38316 5.80463 Alpha virt. eigenvalues -- 6.88027 6.99279 7.02164 7.15478 7.32674 Alpha virt. eigenvalues -- 23.88270 23.96466 24.02262 49.94687 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12356 -10.21553 -10.16492 -10.16204 -1.02219 1 1 C 1S -0.00000 -0.00006 0.02265 0.56251 -0.00147 2 2S 0.00002 0.00001 0.01857 0.46275 -0.00237 3 2PX 0.00003 0.00007 0.00041 0.00022 0.00100 4 2PY 0.00001 -0.00014 -0.00016 -0.00007 -0.00086 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00022 -0.00039 0.00151 0.01997 0.00787 7 3PX -0.00026 -0.00059 -0.00051 -0.00126 0.00431 8 3PY -0.00006 0.00095 0.00040 0.00037 -0.00198 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00033 -0.00212 0.00479 -0.00895 -0.00102 11 4PX -0.00010 -0.00096 0.00080 -0.00233 0.00073 12 4PY -0.00109 0.00034 -0.00033 0.00117 0.00703 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00368 0.00213 -0.00154 -0.01563 0.02232 15 5PX -0.00071 0.00032 -0.00015 -0.00232 0.00420 16 5PY 0.00073 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-0.00000 -0.00000 -0.00002 -0.00027 140 2S -0.00000 -0.00000 -0.00002 -0.00030 -0.00133 141 3S -0.00002 -0.00002 -0.00027 -0.00123 -0.00170 142 4PX 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 143 4PY 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 144 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 145 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00028 146 2S -0.00000 0.00000 0.00000 0.00010 0.00158 147 3S -0.00000 0.00000 0.00031 0.00171 0.00361 148 4PX -0.00000 0.00000 -0.00000 -0.00000 0.00002 149 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 150 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00002 151 12 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00028 152 2S 0.00000 0.00000 -0.00002 -0.00025 -0.00131 153 3S 0.00000 0.00002 -0.00039 -0.00182 -0.00295 154 4PX -0.00000 -0.00000 -0.00000 -0.00002 -0.00008 155 4PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 156 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 136 137 138 139 140 136 4PX 0.00064 137 4PY 0.00000 0.00041 138 4PZ 0.00000 0.00000 0.00097 139 10 H 1S -0.00000 -0.00000 -0.00000 0.08330 140 2S -0.00001 -0.00000 -0.00000 0.08307 0.16707 141 3S -0.00004 -0.00002 -0.00002 0.01540 0.04762 142 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 143 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 144 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 145 11 H 1S -0.00000 0.00000 0.00000 -0.00001 -0.00063 146 2S -0.00000 0.00000 0.00000 -0.00062 -0.00455 147 3S 0.00002 0.00000 0.00002 -0.00192 -0.00728 148 4PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 149 4PY -0.00000 -0.00000 0.00000 0.00006 0.00059 150 4PZ -0.00000 0.00000 -0.00000 -0.00001 -0.00012 151 12 H 1S -0.00000 -0.00000 0.00000 -0.00001 -0.00063 152 2S -0.00002 -0.00000 0.00000 -0.00062 -0.00455 153 3S -0.00010 -0.00000 0.00000 -0.00192 -0.00728 154 4PX 0.00000 -0.00000 0.00000 -0.00000 -0.00004 155 4PY -0.00000 -0.00000 -0.00000 0.00006 0.00059 156 4PZ -0.00000 0.00000 -0.00000 -0.00001 -0.00012 141 142 143 144 145 141 3S 0.02707 142 4PX 0.00000 0.00027 143 4PY 0.00000 -0.00000 0.00144 144 4PZ 0.00000 0.00000 0.00000 0.00032 145 11 H 1S -0.00201 0.00001 0.00000 0.00004 0.08323 146 2S -0.00759 0.00011 -0.00003 0.00034 0.08308 147 3S -0.00546 0.00005 -0.00020 0.00017 0.01602 148 4PX -0.00005 0.00000 0.00000 0.00001 0.00000 149 4PY 0.00020 0.00000 0.00004 0.00001 0.00000 150 4PZ -0.00015 0.00001 0.00001 0.00000 0.00000 151 12 H 1S -0.00201 0.00001 0.00000 0.00004 -0.00001 152 2S -0.00759 0.00011 -0.00003 0.00034 -0.00063 153 3S -0.00546 0.00005 -0.00020 0.00017 -0.00250 154 4PX -0.00005 0.00000 0.00000 0.00001 0.00000 155 4PY 0.00020 0.00000 0.00004 0.00001 -0.00000 156 4PZ -0.00015 0.00001 0.00001 0.00000 0.00005 146 147 148 149 150 146 2S 0.16698 147 3S 0.04956 0.03090 148 4PX 0.00000 0.00000 0.00062 149 4PY 0.00000 0.00000 0.00000 0.00039 150 4PZ 0.00000 0.00000 0.00000 0.00000 0.00099 151 12 H 1S -0.00063 -0.00250 0.00000 -0.00000 0.00005 152 2S -0.00456 -0.00934 0.00000 -0.00000 0.00042 153 3S -0.00934 -0.00895 0.00000 -0.00000 -0.00003 154 4PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 155 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 156 4PZ 0.00042 -0.00003 0.00000 -0.00000 0.00007 151 152 153 154 155 151 12 H 1S 0.08323 152 2S 0.08308 0.16698 153 3S 0.01602 0.04956 0.03090 154 4PX 0.00000 0.00000 0.00000 0.00062 155 4PY 0.00000 0.00000 0.00000 0.00000 0.00039 156 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 156 4PZ 0.00099 Gross orbital populations: 1 1 1 C 1S 1.10314 2 2S 0.88553 3 2PX 0.21305 4 2PY 0.22268 5 2PZ 0.22282 6 3S 0.74408 7 3PX 0.49375 8 3PY 0.49066 9 3PZ 0.48931 10 4S 0.45364 11 4PX 0.26181 12 4PY 0.30889 13 4PZ 0.31332 14 5S 0.12388 15 5PX -0.01448 16 5PY 0.02218 17 5PZ 0.01269 18 6D 0 0.00252 19 6D+1 0.00351 20 6D-1 0.00106 21 6D+2 0.00358 22 6D-2 0.00161 23 7D 0 0.00334 24 7D+1 0.01891 25 7D-1 0.00153 26 7D+2 0.01160 27 7D-2 0.00987 28 2 C 1S 1.10318 29 2S 0.88556 30 2PX 0.21377 31 2PY 0.21206 32 2PZ 0.22642 33 3S 0.74745 34 3PX 0.50131 35 3PY 0.49800 36 3PZ 0.49661 37 4S 0.42529 38 4PX 0.25008 39 4PY 0.23514 40 4PZ 0.28301 41 5S -0.06778 42 5PX -0.00542 43 5PY -0.03842 44 5PZ 0.01449 45 6D 0 0.00264 46 6D+1 0.00341 47 6D-1 0.00214 48 6D+2 0.00408 49 6D-2 0.00213 50 7D 0 0.00648 51 7D+1 0.01808 52 7D-1 0.01863 53 7D+2 0.02035 54 7D-2 0.01463 55 3 C 1S 1.10338 56 2S 0.88541 57 2PX 0.17409 58 2PY 0.22501 59 2PZ 0.23196 60 3S 0.75915 61 3PX 0.40606 62 3PY 0.51539 63 3PZ 0.50836 64 4S 0.34439 65 4PX 0.11900 66 4PY 0.25335 67 4PZ 0.27119 68 5S 0.13364 69 5PX 0.00931 70 5PY -0.00917 71 5PZ 0.01593 72 6D 0 0.00362 73 6D+1 0.00565 74 6D-1 0.00257 75 6D+2 0.00634 76 6D-2 0.00374 77 7D 0 0.00629 78 7D+1 0.03642 79 7D-1 0.02324 80 7D+2 0.02329 81 7D-2 0.03326 82 4 O 1S 1.08390 83 2S 0.90914 84 2PX 0.29137 85 2PY 0.29165 86 2PZ 0.39339 87 3S 0.99692 88 3PX 0.63488 89 3PY 0.62238 90 3PZ 0.79120 91 4S 0.84039 92 4PX 0.45123 93 4PY 0.39959 94 4PZ 0.64264 95 5S -0.01271 96 5PX 0.01394 97 5PY -0.01639 98 5PZ 0.07762 99 6D 0 0.00040 100 6D+1 0.00018 101 6D-1 0.00008 102 6D+2 0.00134 103 6D-2 0.00018 104 7D 0 0.00318 105 7D+1 0.00447 106 7D-1 0.00087 107 7D+2 0.01195 108 7D-2 0.00363 109 5 H 1S 0.27298 110 2S 0.36178 111 3S 0.04218 112 4PX 0.01289 113 4PY 0.02904 114 4PZ 0.02093 115 6 H 1S 0.28375 116 2S 0.50585 117 3S 0.09248 118 4PX 0.00546 119 4PY 0.00579 120 4PZ 0.01130 121 7 H 1S 0.28375 122 2S 0.50585 123 3S 0.09248 124 4PX 0.00546 125 4PY 0.00579 126 4PZ 0.01130 127 8 H 1S 0.28120 128 2S 0.50441 129 3S 0.08230 130 4PX 0.00762 131 4PY 0.00573 132 4PZ 0.01112 133 9 H 1S 0.28120 134 2S 0.50441 135 3S 0.08230 136 4PX 0.00762 137 4PY 0.00573 138 4PZ 0.01112 139 10 H 1S 0.28008 140 2S 0.49651 141 3S 0.08111 142 4PX 0.00453 143 4PY 0.01497 144 4PZ 0.00516 145 11 H 1S 0.28011 146 2S 0.49751 147 3S 0.08676 148 4PX 0.00750 149 4PY 0.00582 150 4PZ 0.01119 151 12 H 1S 0.28011 152 2S 0.49751 153 3S 0.08676 154 4PX 0.00750 155 4PY 0.00582 156 4PZ 0.01119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077388 0.115188 0.008523 0.029233 -0.004687 -0.004563 2 C 0.115188 5.300585 0.178887 -0.158016 0.024590 -0.059147 3 C 0.008523 0.178887 4.871077 0.263326 -0.016351 0.442587 4 O 0.029233 -0.158016 0.263326 8.145685 0.239804 -0.044962 5 H -0.004687 0.024590 -0.016351 0.239804 0.513155 -0.007625 6 H -0.004563 -0.059147 0.442587 -0.044962 -0.007625 0.640219 7 H -0.004563 -0.059147 0.442587 -0.044962 -0.007625 -0.064474 8 H -0.034840 0.428361 -0.045457 0.004147 -0.000720 0.008901 9 H -0.034840 0.428361 -0.045457 0.004147 -0.000720 -0.009852 10 H 0.406994 -0.041233 0.014642 -0.000433 0.000027 -0.000298 11 H 0.425323 -0.042560 -0.011750 -0.000272 -0.000026 -0.000589 12 H 0.425323 -0.042560 -0.011750 -0.000272 -0.000026 0.004435 7 8 9 10 11 12 1 C -0.004563 -0.034840 -0.034840 0.406994 0.425323 0.425323 2 C -0.059147 0.428361 0.428361 -0.041233 -0.042560 -0.042560 3 C 0.442587 -0.045457 -0.045457 0.014642 -0.011750 -0.011750 4 O -0.044962 0.004147 0.004147 -0.000433 -0.000272 -0.000272 5 H -0.007625 -0.000720 -0.000720 0.000027 -0.000026 -0.000026 6 H -0.064474 0.008901 -0.009852 -0.000298 -0.000589 0.004435 7 H 0.640219 -0.009852 0.008901 -0.000298 0.004435 -0.000589 8 H -0.009852 0.586807 -0.040065 -0.005332 -0.007264 0.007682 9 H 0.008901 -0.040065 0.586807 -0.005332 0.007682 -0.007264 10 H -0.000298 -0.005332 -0.005332 0.571668 -0.029023 -0.029023 11 H 0.004435 -0.007264 0.007682 -0.029023 0.580437 -0.037511 12 H -0.000589 0.007682 -0.007264 -0.029023 -0.037511 0.580437 Mulliken charges: 1 1 C -0.404479 2 C -0.073309 3 C -0.090865 4 O -0.437427 5 H 0.260202 6 H 0.095369 7 H 0.095369 8 H 0.107633 9 H 0.107633 10 H 0.117640 11 H 0.111117 12 H 0.111117 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064605 2 C 0.141957 3 C 0.099873 4 O -0.177225 Electronic spatial extent (au): = 385.2378 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2816 Y= -0.9153 Z= 0.0000 Tot= 1.5749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3744 YY= -22.2155 ZZ= -27.0428 XY= -0.8425 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8302 YY= 4.3287 ZZ= -0.4985 XY= -0.8425 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1026 YYY= -17.6150 ZZZ= 0.0000 XYY= 9.2506 XXY= -3.6430 XXZ= -0.0000 XZZ= 0.7553 YZZ= -1.5313 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.2556 YYYY= -191.8964 ZZZZ= -49.8913 XXXY= 74.2977 XXXZ= 0.0000 YYYX= 52.5929 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -66.9969 XXZZ= -47.5199 YYZZ= -47.0639 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 27.0903 N-N= 1.302116077011D+02 E-N=-7.140642407122D+02 KE= 1.935807050290D+02 Symmetry A' KE= 1.829292836826D+02 Symmetry A" KE= 1.065142134635D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.123560 29.130172 2 O -10.215530 15.960159 3 O -10.164924 15.956322 4 O -10.162037 15.955780 5 O -1.022187 2.559434 6 O -0.783773 1.413444 7 O -0.678898 1.534459 8 O -0.590635 1.336133 9 O -0.516274 1.704080 10 O -0.480238 0.964997 11 O -0.435978 1.246031 12 O -0.411390 1.131936 13 O -0.373019 1.672572 14 O -0.367762 1.358376 15 O -0.341558 1.142971 16 O -0.330748 1.637679 17 O -0.279658 2.085807 18 V 0.000532 0.440743 19 V 0.010449 0.385975 20 V 0.032216 0.288632 21 V 0.036230 0.275022 22 V 0.053576 0.394245 23 V 0.068903 0.293841 24 V 0.073799 0.242623 25 V 0.080161 0.245880 26 V 0.089758 0.281473 27 V 0.103655 0.420108 28 V 0.118530 0.365969 29 V 0.136941 0.297365 30 V 0.162503 0.699615 31 V 0.165802 1.148405 32 V 0.174505 0.856892 33 V 0.178665 0.802592 34 V 0.197043 0.737964 35 V 0.207062 0.709484 36 V 0.214297 1.179799 37 V 0.231405 0.899899 38 V 0.249691 0.706761 39 V 0.250004 1.163145 40 V 0.259997 1.079955 41 V 0.265640 0.989828 42 V 0.280534 1.137138 43 V 0.338903 0.641106 44 V 0.354318 0.991036 45 V 0.394828 0.882094 46 V 0.415597 1.030946 47 V 0.417914 0.937701 48 V 0.424771 1.140957 49 V 0.473327 1.280384 50 V 0.508469 1.438632 51 V 0.518054 1.096080 52 V 0.546374 1.506813 53 V 0.579209 1.875722 54 V 0.591306 1.743344 55 V 0.591425 1.615968 56 V 0.603010 1.580701 57 V 0.604030 1.807704 58 V 0.641123 1.819199 59 V 0.664934 1.769463 60 V 0.690581 1.424011 61 V 0.699207 1.861391 62 V 0.720818 1.776685 63 V 0.731283 1.716274 64 V 0.791981 1.839629 65 V 0.867654 1.397603 66 V 0.877628 1.773546 67 V 0.912382 1.782335 68 V 0.975024 1.565523 69 V 0.977402 1.851232 70 V 0.997958 1.578596 71 V 1.001676 1.947035 72 V 1.028405 2.042848 73 V 1.060646 2.389937 74 V 1.145018 2.019514 75 V 1.160479 1.877703 76 V 1.176858 2.176769 77 V 1.226470 2.082946 78 V 1.234970 2.385878 79 V 1.264323 2.159245 80 V 1.327902 2.402314 81 V 1.332213 2.275365 82 V 1.355413 2.070217 83 V 1.439223 2.755952 84 V 1.468219 2.109418 85 V 1.519212 3.483695 86 V 1.542147 2.283427 87 V 1.594126 2.727712 88 V 1.695469 2.397945 89 V 1.705580 2.744114 90 V 1.719076 2.452154 91 V 1.761945 2.529975 92 V 1.770572 2.490643 93 V 1.885973 2.799732 94 V 1.921022 2.699196 95 V 2.028271 2.840172 96 V 2.047430 3.160295 97 V 2.073150 3.142284 98 V 2.107774 3.236223 99 V 2.142612 3.682293 100 V 2.213094 3.738264 101 V 2.233514 4.042525 102 V 2.245559 3.921947 103 V 2.274224 3.556383 104 V 2.304393 4.003280 105 V 2.337891 4.091685 106 V 2.352300 3.188861 107 V 2.385782 4.178353 108 V 2.393339 3.345938 109 V 2.456519 3.243129 110 V 2.495583 3.808632 111 V 2.513057 3.365795 112 V 2.617883 3.925160 113 V 2.625003 3.935151 114 V 2.672332 4.007554 115 V 2.690565 4.149796 116 V 2.712016 4.129670 117 V 2.796405 5.160912 118 V 2.820001 4.296081 119 V 2.866554 4.735334 120 V 2.945114 5.231719 121 V 3.040511 5.292350 122 V 3.216413 5.933789 123 V 3.227800 6.158659 124 V 3.287912 5.852766 125 V 3.300392 6.068304 126 V 3.368329 5.459081 127 V 3.393574 5.296219 128 V 3.409807 5.150433 129 V 3.457477 5.335734 130 V 3.463838 5.714737 131 V 3.493915 5.774453 132 V 3.553999 5.199575 133 V 3.564252 5.662933 134 V 3.577278 5.867951 135 V 3.590993 5.732579 136 V 3.631227 6.057637 137 V 3.696846 5.724171 138 V 3.934972 6.396460 139 V 4.193849 6.199581 140 V 4.221966 6.182174 141 V 4.241764 6.252185 142 V 4.271222 6.455595 143 V 4.410419 6.932241 144 V 4.537989 7.307300 145 V 5.013239 11.776998 146 V 5.383163 11.766380 147 V 5.804633 12.177864 148 V 6.880274 10.284271 149 V 6.992790 10.384765 150 V 7.021640 10.409274 151 V 7.154780 10.577716 152 V 7.326741 10.784152 153 V 23.882703 60.283522 154 V 23.964656 60.378463 155 V 24.022617 60.398154 156 V 49.946866 123.703024 Total kinetic energy from orbitals= 1.935807050290D+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: C3H8O 1-propanol Storage needed: 73752 in NPA, 97983 in NBO (********** available) GSVD: LWork= 7416 too small for GESVD, short by 25614 words or 25614 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.02151 2 C 1 S Val( 2S) 1.08611 -0.25060 3 C 1 S Ryd( 3S) 0.00103 0.53389 4 C 1 S Ryd( 4S) 0.00030 0.90601 5 C 1 S Ryd( 5S) 0.00000 23.31849 6 C 1 px Val( 2p) 1.08107 -0.08467 7 C 1 px Ryd( 4p) 0.00079 0.47421 8 C 1 px Ryd( 3p) 0.00034 0.26382 9 C 1 px Ryd( 5p) 0.00011 3.13496 10 C 1 py Val( 2p) 1.19575 -0.09046 11 C 1 py Ryd( 4p) 0.00261 0.57547 12 C 1 py Ryd( 3p) 0.00028 0.26852 13 C 1 py Ryd( 5p) 0.00002 3.25121 14 C 1 pz Val( 2p) 1.20041 -0.08891 15 C 1 pz Ryd( 4p) 0.00055 0.51262 16 C 1 pz Ryd( 3p) 0.00015 0.25439 17 C 1 pz Ryd( 5p) 0.00001 3.16574 18 C 1 dxy Ryd( 3d) 0.00050 1.74971 19 C 1 dxy Ryd( 4d) 0.00006 2.78997 20 C 1 dxz Ryd( 3d) 0.00104 1.84430 21 C 1 dxz Ryd( 4d) 0.00007 2.87153 22 C 1 dyz Ryd( 3d) 0.00073 1.69643 23 C 1 dyz Ryd( 4d) 0.00009 2.74743 24 C 1 dx2y2 Ryd( 3d) 0.00127 1.94770 25 C 1 dx2y2 Ryd( 4d) 0.00005 2.99842 26 C 1 dz2 Ryd( 3d) 0.00115 1.83924 27 C 1 dz2 Ryd( 4d) 0.00001 2.89918 28 C 2 S Cor( 1S) 1.99932 -10.02583 29 C 2 S Val( 2S) 1.03667 -0.23599 30 C 2 S Ryd( 3S) 0.00338 0.69234 31 C 2 S Ryd( 4S) 0.00066 0.89128 32 C 2 S Ryd( 5S) 0.00000 23.22782 33 C 2 px Val( 2p) 1.09257 -0.08237 34 C 2 px Ryd( 4p) 0.00345 0.58158 35 C 2 px Ryd( 3p) 0.00030 0.50916 36 C 2 px Ryd( 5p) 0.00015 3.01940 37 C 2 py Val( 2p) 1.05671 -0.08313 38 C 2 py Ryd( 4p) 0.00150 0.51381 39 C 2 py Ryd( 3p) 0.00040 0.42618 40 C 2 py Ryd( 5p) 0.00013 3.09031 41 C 2 pz Val( 2p) 1.20240 -0.08091 42 C 2 pz Ryd( 4p) 0.00247 0.59017 43 C 2 pz Ryd( 3p) 0.00016 0.34324 44 C 2 pz Ryd( 5p) 0.00003 3.14067 45 C 2 dxy Ryd( 3d) 0.00015 1.81128 46 C 2 dxy Ryd( 4d) 0.00037 2.94473 47 C 2 dxz Ryd( 3d) 0.00109 1.83592 48 C 2 dxz Ryd( 4d) 0.00009 2.93588 49 C 2 dyz Ryd( 3d) 0.00055 1.77412 50 C 2 dyz Ryd( 4d) 0.00009 2.76155 51 C 2 dx2y2 Ryd( 3d) 0.00121 1.96213 52 C 2 dx2y2 Ryd( 4d) 0.00011 3.18935 53 C 2 dz2 Ryd( 3d) 0.00127 1.87998 54 C 2 dz2 Ryd( 4d) 0.00007 2.94171 55 C 3 S Cor( 1S) 1.99921 -10.09051 56 C 3 S Val( 2S) 1.00893 -0.24153 57 C 3 S Ryd( 4S) 0.00609 0.75567 58 C 3 S Ryd( 3S) 0.00052 0.70565 59 C 3 S Ryd( 5S) 0.00001 23.16757 60 C 3 px Val( 2p) 0.77470 -0.07149 61 C 3 px Ryd( 4p) 0.00422 0.67577 62 C 3 px Ryd( 3p) 0.00044 0.28645 63 C 3 px Ryd( 5p) 0.00025 3.10006 64 C 3 py Val( 2p) 1.05177 -0.09266 65 C 3 py Ryd( 4p) 0.00053 0.64466 66 C 3 py Ryd( 3p) 0.00049 0.27877 67 C 3 py Ryd( 5p) 0.00017 2.83759 68 C 3 pz Val( 2p) 1.16157 -0.08831 69 C 3 pz Ryd( 4p) 0.00123 0.71195 70 C 3 pz Ryd( 3p) 0.00021 0.23533 71 C 3 pz Ryd( 5p) 0.00012 3.01436 72 C 3 dxy Ryd( 3d) 0.00093 1.80469 73 C 3 dxy Ryd( 4d) 0.00025 2.80280 74 C 3 dxz Ryd( 3d) 0.00177 1.84457 75 C 3 dxz Ryd( 4d) 0.00004 2.81340 76 C 3 dyz Ryd( 3d) 0.00098 1.77288 77 C 3 dyz Ryd( 4d) 0.00024 2.68022 78 C 3 dx2y2 Ryd( 3d) 0.00182 2.07627 79 C 3 dx2y2 Ryd( 4d) 0.00042 3.07647 80 C 3 dz2 Ryd( 3d) 0.00095 1.93545 81 C 3 dz2 Ryd( 4d) 0.00010 2.91815 82 O 4 S Cor( 1S) 1.99978 -18.92206 83 O 4 S Val( 2S) 1.68596 -0.89708 84 O 4 S Ryd( 3S) 0.00085 0.94826 85 O 4 S Ryd( 4S) 0.00027 2.06110 86 O 4 S Ryd( 5S) 0.00000 49.42337 87 O 4 px Val( 2p) 1.54244 -0.29574 88 O 4 px Ryd( 3p) 0.00142 0.49458 89 O 4 px Ryd( 4p) 0.00029 0.91644 90 O 4 px Ryd( 5p) 0.00003 5.04328 91 O 4 py Val( 2p) 1.54353 -0.27684 92 O 4 py Ryd( 3p) 0.00282 0.73563 93 O 4 py Ryd( 4p) 0.00007 1.01993 94 O 4 py Ryd( 5p) 0.00002 5.31380 95 O 4 pz Val( 2p) 1.95972 -0.29886 96 O 4 pz Ryd( 3p) 0.00264 0.51484 97 O 4 pz Ryd( 4p) 0.00006 0.94514 98 O 4 pz Ryd( 5p) 0.00001 4.89708 99 O 4 dxy Ryd( 3d) 0.00087 2.20981 100 O 4 dxy Ryd( 4d) 0.00001 7.03774 101 O 4 dxz Ryd( 3d) 0.00075 2.08410 102 O 4 dxz Ryd( 4d) 0.00001 6.89289 103 O 4 dyz Ryd( 3d) 0.00085 1.94696 104 O 4 dyz Ryd( 4d) 0.00003 6.69731 105 O 4 dx2y2 Ryd( 3d) 0.00146 2.55259 106 O 4 dx2y2 Ryd( 4d) 0.00009 7.19636 107 O 4 dz2 Ryd( 3d) 0.00131 2.13444 108 O 4 dz2 Ryd( 4d) 0.00001 6.84295 109 H 5 S Val( 1S) 0.53653 0.11741 110 H 5 S Ryd( 2S) 0.00091 0.62332 111 H 5 S Ryd( 3S) 0.00033 2.03839 112 H 5 px Ryd( 2p) 0.00076 1.82206 113 H 5 py Ryd( 2p) 0.00068 2.69890 114 H 5 pz Ryd( 2p) 0.00162 1.65871 115 H 6 S Val( 1S) 0.84780 0.00607 116 H 6 S Ryd( 2S) 0.00162 0.63142 117 H 6 S Ryd( 3S) 0.00011 2.20209 118 H 6 px Ryd( 2p) 0.00011 2.24402 119 H 6 py Ryd( 2p) 0.00018 2.22157 120 H 6 pz Ryd( 2p) 0.00028 2.53070 121 H 7 S Val( 1S) 0.84780 0.00607 122 H 7 S Ryd( 2S) 0.00162 0.63142 123 H 7 S Ryd( 3S) 0.00011 2.20209 124 H 7 px Ryd( 2p) 0.00011 2.24402 125 H 7 py Ryd( 2p) 0.00018 2.22157 126 H 7 pz Ryd( 2p) 0.00028 2.53070 127 H 8 S Val( 1S) 0.80000 0.04027 128 H 8 S Ryd( 2S) 0.00152 0.74187 129 H 8 S Ryd( 3S) 0.00013 2.11976 130 H 8 px Ryd( 2p) 0.00019 2.32862 131 H 8 py Ryd( 2p) 0.00015 2.25433 132 H 8 pz Ryd( 2p) 0.00023 2.54342 133 H 9 S Val( 1S) 0.80000 0.04027 134 H 9 S Ryd( 2S) 0.00152 0.74187 135 H 9 S Ryd( 3S) 0.00013 2.11976 136 H 9 px Ryd( 2p) 0.00019 2.32862 137 H 9 py Ryd( 2p) 0.00015 2.25433 138 H 9 pz Ryd( 2p) 0.00023 2.54342 139 H 10 S Val( 1S) 0.79580 0.03824 140 H 10 S Ryd( 2S) 0.00050 0.60731 141 H 10 S Ryd( 3S) 0.00009 2.15565 142 H 10 px Ryd( 2p) 0.00011 2.05937 143 H 10 py Ryd( 2p) 0.00024 2.82948 144 H 10 pz Ryd( 2p) 0.00012 1.93955 145 H 11 S Val( 1S) 0.80585 0.03256 146 H 11 S Ryd( 2S) 0.00115 0.66821 147 H 11 S Ryd( 3S) 0.00010 2.12214 148 H 11 px Ryd( 2p) 0.00017 2.25798 149 H 11 py Ryd( 2p) 0.00013 2.05649 150 H 11 pz Ryd( 2p) 0.00020 2.50812 151 H 12 S Val( 1S) 0.80585 0.03256 152 H 12 S Ryd( 2S) 0.00115 0.66821 153 H 12 S Ryd( 3S) 0.00010 2.12214 154 H 12 px Ryd( 2p) 0.00017 2.25798 155 H 12 py Ryd( 2p) 0.00013 2.05649 156 H 12 pz Ryd( 2p) 0.00020 2.50812 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.57390 1.99937 4.56334 0.01119 6.57390 C 2 -0.40530 1.99932 4.38835 0.01763 6.40530 C 3 -0.01796 1.99921 3.99696 0.02179 6.01796 O 4 -0.74528 1.99978 6.73164 0.01386 8.74528 H 5 0.45916 0.00000 0.53653 0.00431 0.54084 H 6 0.14989 0.00000 0.84780 0.00231 0.85011 H 7 0.14989 0.00000 0.84780 0.00231 0.85011 H 8 0.19778 0.00000 0.80000 0.00221 0.80222 H 9 0.19778 0.00000 0.80000 0.00221 0.80222 H 10 0.20314 0.00000 0.79580 0.00106 0.79686 H 11 0.19240 0.00000 0.80585 0.00175 0.80760 H 12 0.19240 0.00000 0.80585 0.00175 0.80760 ======================================================================= * Total * 0.00000 7.99768 25.91994 0.08238 34.00000 Natural Population -------------------------------------------------------- Core 7.99768 ( 99.9710% of 8) Valence 25.91994 ( 99.6921% of 26) Natural Minimal Basis 33.91762 ( 99.7577% of 34) Natural Rydberg Basis 0.08238 ( 0.2423% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.48) C 2 [core]2S( 1.04)2p( 3.35)4p( 0.01) C 3 [core]2S( 1.01)2p( 2.99)4S( 0.01)3d( 0.01)4p( 0.01) O 4 [core]2S( 1.69)2p( 5.05)3p( 0.01)3d( 0.01) H 5 1S( 0.54) H 6 1S( 0.85) H 7 1S( 0.85) H 8 1S( 0.80) H 9 1S( 0.80) H 10 1S( 0.80) H 11 1S( 0.81) H 12 1S( 0.81) 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 33.80032 0.19968 4 11 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99767 ( 99.971% of 8) Valence Lewis 25.80265 ( 99.241% of 26) ================== ============================ Total Lewis 33.80032 ( 99.413% of 34) ----------------------------------------------------- Valence non-Lewis 0.15430 ( 0.454% of 34) Rydberg non-Lewis 0.04537 ( 0.133% of 34) ================== ============================ Total non-Lewis 0.19968 ( 0.587% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98694) BD ( 1) C 1 - C 2 ( 49.50%) 0.7035* C 1 s( 29.75%)p 2.36( 70.15%)d 0.00( 0.10%) 0.0003 0.5450 -0.0204 0.0046 0.0002 0.7910 -0.0154 -0.0138 -0.0013 -0.2742 -0.0057 0.0088 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0018 -0.0000 -0.0000 -0.0000 0.0000 0.0199 -0.0017 -0.0167 0.0022 ( 50.50%) 0.7107* C 2 s( 28.34%)p 2.53( 71.59%)d 0.00( 0.07%) 0.0000 0.5316 -0.0283 0.0020 -0.0003 -0.7967 0.0088 0.0088 0.0021 0.2838 -0.0209 0.0007 -0.0014 0.0000 0.0000 -0.0000 0.0000 -0.0081 -0.0033 0.0000 -0.0000 0.0000 -0.0000 0.0209 -0.0010 -0.0146 0.0027 2. (1.98907) BD ( 1) C 1 - H 10 ( 60.14%) 0.7755* C 1 s( 23.43%)p 3.26( 76.47%)d 0.00( 0.09%) -0.0001 0.4841 0.0034 -0.0001 0.0000 -0.0300 0.0108 -0.0028 0.0004 0.8738 0.0090 0.0064 0.0004 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0006 -0.0000 -0.0000 -0.0000 0.0000 -0.0257 -0.0022 -0.0161 0.0008 ( 39.86%) 0.6313* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0002 0.0001 0.0019 -0.0153 0.0000 3. (1.98971) BD ( 1) C 1 - H 11 ( 59.76%) 0.7730* C 1 s( 23.42%)p 3.27( 76.48%)d 0.00( 0.10%) 0.0000 0.4839 0.0078 -0.0021 -0.0001 -0.4306 0.0103 -0.0020 -0.0003 -0.2826 -0.0104 -0.0008 0.0001 -0.7066 -0.0054 -0.0017 -0.0012 0.0072 0.0016 0.0203 0.0016 0.0163 -0.0012 0.0022 0.0005 0.0151 0.0009 ( 40.24%) 0.6344* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0001 0.0089 0.0043 0.0126 4. (1.98971) BD ( 1) C 1 - H 12 ( 59.76%) 0.7730* C 1 s( 23.42%)p 3.27( 76.48%)d 0.00( 0.10%) 0.0000 0.4839 0.0078 -0.0021 -0.0001 -0.4306 0.0103 -0.0020 -0.0003 -0.2826 -0.0104 -0.0008 0.0001 0.7066 0.0054 0.0017 0.0012 0.0072 0.0016 -0.0203 -0.0016 -0.0163 0.0012 0.0022 0.0005 0.0151 0.0009 ( 40.24%) 0.6344* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0001 0.0089 0.0043 -0.0126 5. (1.98644) BD ( 1) C 2 - C 3 ( 50.03%) 0.7073* C 2 s( 27.35%)p 2.65( 72.55%)d 0.00( 0.10%) 0.0002 0.5226 -0.0198 -0.0017 0.0000 0.0458 -0.0165 0.0010 -0.0015 -0.8502 0.0122 0.0113 0.0017 -0.0000 -0.0000 -0.0000 0.0000 -0.0008 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0250 0.0002 -0.0192 0.0064 ( 49.97%) 0.7069* C 3 s( 30.73%)p 2.25( 69.19%)d 0.00( 0.08%) 0.0002 0.5540 -0.0178 -0.0047 0.0004 -0.0407 -0.0036 0.0111 -0.0030 0.8306 0.0051 -0.0138 -0.0024 -0.0000 -0.0000 -0.0000 0.0000 0.0026 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0263 0.0012 -0.0096 -0.0027 6. (1.97784) BD ( 1) C 2 - H 8 ( 60.04%) 0.7748* C 2 s( 22.25%)p 3.49( 77.66%)d 0.00( 0.09%) -0.0000 0.4712 0.0218 0.0006 0.0001 0.4244 -0.0001 0.0038 -0.0005 0.3116 -0.0019 0.0010 0.0015 -0.7064 -0.0184 -0.0061 -0.0025 0.0049 0.0040 -0.0205 -0.0004 -0.0135 -0.0013 0.0005 0.0025 0.0160 -0.0002 ( 39.96%) 0.6322* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0027 0.0000 -0.0102 -0.0066 0.0134 7. (1.97784) BD ( 1) C 2 - H 9 ( 60.04%) 0.7748* C 2 s( 22.25%)p 3.49( 77.66%)d 0.00( 0.09%) -0.0000 0.4712 0.0218 0.0006 0.0001 0.4244 -0.0001 0.0038 -0.0005 0.3116 -0.0019 0.0010 0.0015 0.7064 0.0184 0.0061 0.0025 0.0049 0.0040 0.0205 0.0004 0.0135 0.0013 0.0005 0.0025 0.0160 -0.0002 ( 39.96%) 0.6322* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0027 0.0000 -0.0102 -0.0066 -0.0134 8. (1.99455) BD ( 1) C 3 - O 4 ( 33.14%) 0.5757* C 3 s( 21.92%)p 3.56( 77.91%)d 0.01( 0.17%) -0.0000 0.4634 -0.0661 0.0061 -0.0013 0.8390 -0.0493 -0.0113 0.0079 -0.2690 0.0168 0.0023 0.0011 0.0000 0.0000 0.0000 -0.0000 -0.0204 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0207 0.0208 -0.0191 -0.0079 ( 66.86%) 0.8177* O 4 s( 29.68%)p 2.37( 70.21%)d 0.00( 0.11%) 0.0000 0.5445 0.0179 -0.0007 -0.0001 -0.8177 0.0062 0.0128 0.0007 0.1820 -0.0071 -0.0007 0.0025 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0239 0.0025 -0.0227 0.0026 9. (1.98770) BD ( 1) C 3 - H 6 ( 58.18%) 0.7627* C 3 s( 23.91%)p 3.18( 75.99%)d 0.00( 0.09%) -0.0000 0.4883 0.0269 0.0006 0.0001 -0.3774 -0.0050 0.0001 0.0000 -0.3436 -0.0013 -0.0044 0.0003 0.7065 0.0145 0.0073 -0.0026 0.0087 0.0015 -0.0203 -0.0013 -0.0140 -0.0026 -0.0007 0.0007 0.0152 0.0030 ( 41.82%) 0.6467* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0045 -0.0002 0.0079 0.0082 -0.0144 10. (1.98770) BD ( 1) C 3 - H 7 ( 58.18%) 0.7627* C 3 s( 23.91%)p 3.18( 75.99%)d 0.00( 0.09%) -0.0000 0.4883 0.0269 0.0006 0.0001 -0.3774 -0.0050 0.0001 0.0000 -0.3436 -0.0013 -0.0044 0.0003 -0.7065 -0.0145 -0.0073 0.0026 0.0087 0.0015 0.0203 0.0013 0.0140 0.0026 -0.0007 0.0007 0.0152 0.0030 ( 41.82%) 0.6467* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0045 -0.0002 0.0079 0.0082 0.0144 11. (1.98919) BD ( 1) O 4 - H 5 ( 73.18%) 0.8555* O 4 s( 20.40%)p 3.90( 79.51%)d 0.00( 0.09%) 0.0001 -0.4516 -0.0021 -0.0101 -0.0001 -0.1034 0.0278 -0.0025 -0.0033 0.8848 -0.0273 0.0027 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0200 0.0072 0.0192 -0.0006 ( 26.82%) 0.5179* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0011 -0.0017 0.0036 -0.0345 0.0000 12. (1.99937) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 13. (1.99932) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 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 14. (1.99921) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -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 15. (1.99978) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 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 16. (1.98387) LP ( 1) O 4 s( 49.90%)p 1.00( 50.06%)d 0.00( 0.04%) -0.0000 0.7063 -0.0106 -0.0041 0.0000 0.5646 0.0024 -0.0004 0.0015 0.4263 0.0046 0.0049 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0054 0.0006 0.0052 0.0003 17. (1.96209) LP ( 2) O 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0214 0.0033 -0.0015 0.0000 0.0000 -0.0177 0.0010 -0.0204 0.0034 0.0000 0.0000 0.0000 0.0000 18. (0.00273) RY*( 1) C 1 s( 8.86%)p 9.80( 86.78%)d 0.49( 4.36%) -0.0000 -0.0050 0.2932 -0.0501 0.0075 0.0161 0.0055 0.1797 -0.0226 0.0161 -0.9132 -0.0238 -0.0042 -0.0000 -0.0000 -0.0000 -0.0000 0.1136 0.0822 0.0000 0.0000 0.0000 -0.0000 0.0762 0.1120 0.0750 -0.0038 19. (0.00079) RY*( 2) C 1 s( 0.00%)p 1.00( 76.59%)d 0.31( 23.41%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0193 0.8028 -0.3382 0.0816 -0.0000 -0.0000 -0.3184 -0.2862 -0.1626 0.1563 -0.0000 -0.0000 -0.0000 -0.0000 20. (0.00068) RY*( 3) C 1 s( 60.65%)p 0.60( 36.21%)d 0.05( 3.15%) -0.0000 0.0048 0.5584 0.5428 0.0000 0.0174 0.2799 0.2091 -0.2931 -0.0082 0.2111 -0.3286 -0.0344 -0.0000 -0.0000 -0.0000 -0.0000 -0.0907 0.1155 0.0000 0.0000 0.0000 -0.0000 -0.0448 0.0818 -0.0335 0.0105 21. (0.00022) RY*( 4) C 1 s( 0.00%)p 1.00( 24.47%)d 3.09( 75.53%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0109 -0.0492 -0.4843 0.0876 0.0000 0.0000 -0.2104 0.0291 0.6305 -0.5591 0.0000 0.0000 0.0000 0.0000 22. (0.00020) RY*( 5) C 1 s( 7.91%)p 6.47( 51.17%)d 5.17( 40.92%) 0.0000 -0.0030 -0.0498 0.2713 -0.0550 -0.0050 0.0160 0.0338 -0.4579 0.0114 0.0232 0.5260 0.1525 -0.0000 -0.0000 -0.0000 -0.0000 0.3458 -0.2784 0.0000 0.0000 0.0000 -0.0000 0.4504 -0.0769 0.0573 0.0047 23. (0.00016) RY*( 6) C 1 s( 19.95%)p 3.73( 74.45%)d 0.28( 5.60%) 0.0000 0.0080 -0.1072 0.4328 0.0246 -0.0253 -0.7922 0.2637 0.1743 0.0103 -0.0124 -0.0982 -0.0803 0.0000 0.0000 0.0000 0.0000 -0.0962 0.0651 -0.0000 -0.0000 -0.0000 0.0000 0.1821 -0.0097 -0.0933 0.0231 24. (0.00007) RY*( 7) C 1 s( 33.70%)p 1.15( 38.83%)d 0.82( 27.47%) 25. (0.00000) RY*( 8) C 1 s( 15.40%)p 5.47( 84.27%)d 0.02( 0.33%) 26. (0.00000) RY*( 9) C 1 s( 2.41%)p39.89( 96.30%)d 0.53( 1.29%) 27. (0.00000) RY*(10) C 1 s( 13.22%)p 6.51( 86.09%)d 0.05( 0.69%) 28. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 67.10%)d 0.49( 32.90%) 29. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 30. (0.00001) RY*(13) C 1 s( 16.75%)p 1.02( 17.12%)d 3.95( 66.13%) 31. (0.00000) RY*(14) C 1 s( 7.10%)p 0.51( 3.63%)d12.57( 89.27%) 32. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 13.96%)d 6.17( 86.04%) 33. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 7.00%)d13.29( 93.00%) 34. (0.00000) RY*(17) C 1 s( 99.48%)p 0.00( 0.44%)d 0.00( 0.08%) 35. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 11.42%)d 7.75( 88.58%) 36. (0.00000) RY*(19) C 1 s( 12.63%)p 1.78( 22.48%)d 5.14( 64.90%) 37. (0.00000) RY*(20) C 1 s( 1.60%)p 0.59( 0.94%)d61.04( 97.47%) 38. (0.00000) RY*(21) C 1 s( 0.21%)p 7.31( 1.54%)d99.99( 98.25%) 39. (0.00000) RY*(22) C 1 s( 0.10%)p 0.50( 0.05%)d99.99( 99.85%) 40. (0.00446) RY*( 1) C 2 s( 18.83%)p 3.98( 74.86%)d 0.34( 6.32%) -0.0000 0.0051 0.4322 -0.0379 -0.0024 -0.0110 0.8211 -0.0226 -0.0359 -0.0312 -0.2225 -0.1347 0.0619 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 0.2310 -0.0000 0.0000 -0.0000 -0.0000 0.0144 -0.0081 0.0928 -0.0282 41. (0.00214) RY*( 2) C 2 s( 0.00%)p 1.00( 88.85%)d 0.13( 11.15%) -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 -0.0335 0.9241 -0.1618 0.0845 0.0000 -0.0000 0.2252 0.1313 0.2076 -0.0218 -0.0000 -0.0000 0.0000 -0.0000 42. (0.00117) RY*( 3) C 2 s( 26.71%)p 2.25( 60.12%)d 0.49( 13.17%) -0.0000 0.0075 0.3927 0.3359 0.0010 -0.0310 -0.1389 0.0324 0.2357 -0.0054 0.6645 -0.2874 -0.0147 -0.0000 -0.0000 -0.0000 -0.0000 0.0251 0.2576 -0.0000 0.0000 -0.0000 -0.0000 0.0723 0.1650 0.1535 -0.0934 43. (0.00076) RY*( 4) C 2 s( 64.81%)p 0.43( 28.07%)d 0.11( 7.12%) 0.0000 -0.0045 -0.3788 0.7103 0.0102 0.0258 0.1679 0.4065 0.0666 -0.0030 -0.1599 -0.2054 0.1196 -0.0000 -0.0000 -0.0000 -0.0000 -0.0047 -0.0127 -0.0000 -0.0000 -0.0000 -0.0000 0.0969 -0.2365 -0.0743 -0.0135 44. (0.00061) RY*( 5) C 2 s( 39.21%)p 1.21( 47.43%)d 0.34( 13.37%) 0.0000 -0.0028 0.4569 0.4274 -0.0258 -0.0161 -0.2659 -0.2447 0.2414 0.0003 -0.4217 0.2663 0.1907 -0.0000 -0.0000 -0.0000 -0.0000 -0.1078 -0.0697 -0.0000 0.0000 -0.0000 -0.0000 -0.3193 0.0651 -0.1044 0.0074 45. (0.00022) RY*( 6) C 2 s( 2.75%)p24.32( 66.77%)d11.10( 30.48%) 0.0000 0.0007 -0.0565 0.1549 0.0166 0.0071 0.3416 -0.0941 0.1870 0.0210 0.3503 0.3349 -0.5214 0.0000 0.0000 0.0000 0.0000 -0.0649 -0.2117 0.0000 -0.0000 0.0000 0.0000 -0.2766 -0.1065 -0.3446 0.2218 46. (0.00019) RY*( 7) C 2 s( 0.00%)p 1.00( 1.51%)d65.16( 98.49%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0099 0.0568 0.1070 0.0184 0.0000 -0.0000 -0.0483 0.5267 -0.5252 -0.6552 0.0000 0.0000 -0.0000 0.0000 47. (0.00009) RY*( 8) C 2 s( 18.91%)p 3.67( 69.42%)d 0.62( 11.67%) 48. (0.00007) RY*( 9) C 2 s( 1.94%)p10.30( 19.94%)d40.33( 78.12%) 49. (0.00006) RY*(10) C 2 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 50. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 92.74%)d 0.08( 7.26%) 51. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 96.71%)d 0.03( 3.29%) 52. (0.00000) RY*(13) C 2 s( 0.90%)p 6.45( 5.78%)d99.99( 93.33%) 53. (0.00000) RY*(14) C 2 s( 1.41%)p28.04( 39.52%)d41.90( 59.07%) 54. (0.00000) RY*(15) C 2 s( 3.01%)p26.16( 78.79%)d 6.04( 18.20%) 55. (0.00000) RY*(16) C 2 s( 18.34%)p 3.88( 71.15%)d 0.57( 10.51%) 56. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 6.02%)d15.62( 93.98%) 57. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 4.62%)d20.63( 95.38%) 58. (0.00000) RY*(19) C 2 s( 99.90%)p 0.00( 0.07%)d 0.00( 0.03%) 59. (0.00000) RY*(20) C 2 s( 0.96%)p22.21( 21.25%)d81.32( 77.79%) 60. (0.00000) RY*(21) C 2 s( 2.01%)p 6.75( 13.59%)d41.93( 84.40%) 61. (0.00000) RY*(22) C 2 s( 0.14%)p26.75( 3.67%)d99.99( 96.19%) 62. (0.00329) RY*( 1) C 3 s( 53.84%)p 0.26( 14.22%)d 0.59( 31.94%) -0.0000 0.0185 0.7298 0.0694 -0.0249 0.0650 0.1495 -0.0055 0.2168 0.0219 0.1604 0.1987 0.0540 0.0000 0.0000 0.0000 -0.0000 0.3854 -0.0419 -0.0000 -0.0000 -0.0000 -0.0000 0.3317 -0.1747 0.1583 -0.0596 63. (0.00260) RY*( 2) C 3 s( 2.22%)p39.97( 88.57%)d 4.16( 9.22%) -0.0000 -0.0231 0.1165 0.0827 0.0348 -0.0193 -0.9135 0.1702 -0.1198 0.0168 -0.0173 0.0647 0.0518 0.0000 0.0000 0.0000 -0.0000 0.0168 0.2367 -0.0000 -0.0000 -0.0000 -0.0000 0.0738 -0.0900 0.1374 -0.0590 64. (0.00166) RY*( 3) C 3 s( 0.00%)p 1.00( 11.25%)d 7.89( 88.75%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0216 -0.1962 0.1067 0.2492 -0.0000 -0.0000 0.7964 0.0479 -0.3315 0.3756 0.0000 -0.0000 -0.0000 -0.0000 65. (0.00111) RY*( 4) C 3 s( 0.00%)p 1.00( 72.36%)d 0.38( 27.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0238 0.8261 -0.1800 -0.0906 0.0000 0.0000 0.0577 0.0956 -0.5120 -0.0423 -0.0000 0.0000 0.0000 0.0000 66. (0.00106) RY*( 5) C 3 s( 14.58%)p 1.99( 29.07%)d 3.87( 56.35%) 0.0000 -0.0027 0.3610 -0.1240 -0.0067 0.0540 0.0057 0.3907 0.0225 -0.0194 -0.1750 -0.3127 -0.0763 0.0000 0.0000 0.0000 -0.0000 0.1480 -0.1219 -0.0000 -0.0000 -0.0000 -0.0000 -0.6914 0.1537 0.1522 -0.0442 67. (0.00064) RY*( 6) C 3 s( 63.08%)p 0.28( 17.89%)d 0.30( 19.03%) -0.0000 0.0062 0.1079 0.7868 0.0077 0.0121 0.1402 -0.1176 -0.0037 0.0008 -0.1027 0.0423 0.3645 0.0000 0.0000 0.0000 -0.0000 -0.1987 0.2627 -0.0000 -0.0000 -0.0000 -0.0000 -0.2793 -0.0565 0.0169 -0.0185 68. (0.00026) RY*( 7) C 3 s( 0.39%)p99.99( 94.16%)d13.80( 5.45%) -0.0000 0.0137 -0.0299 0.0459 0.0276 0.0150 0.0714 -0.0292 0.0560 0.0051 -0.8355 0.2863 -0.3903 0.0000 0.0000 0.0000 -0.0000 0.0737 0.1133 -0.0000 -0.0000 -0.0000 -0.0000 0.0930 -0.0923 0.1124 -0.0800 69. (0.00005) RY*( 8) C 3 s( 2.39%)p22.99( 55.00%)d17.81( 42.60%) 70. (0.00005) RY*( 9) C 3 s( 0.00%)p 1.00( 43.81%)d 1.28( 56.19%) 71. (0.00005) RY*(10) C 3 s( 34.00%)p 0.57( 19.27%)d 1.37( 46.73%) 72. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 62.25%)d 0.61( 37.75%) 73. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 87.62%)d 0.14( 12.38%) 74. (0.00000) RY*(13) C 3 s( 12.53%)p 0.60( 7.48%)d 6.38( 79.99%) 75. (0.00000) RY*(14) C 3 s( 99.65%)p 0.00( 0.29%)d 0.00( 0.06%) 76. (0.00000) RY*(15) C 3 s( 4.31%)p15.67( 67.48%)d 6.55( 28.21%) 77. (0.00000) RY*(16) C 3 s( 1.64%)p55.37( 90.88%)d 4.55( 7.47%) 78. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 20.45%)d 3.89( 79.55%) 79. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 2.38%)d41.03( 97.62%) 80. (0.00001) RY*(19) C 3 s( 0.68%)p99.99( 92.07%)d10.58( 7.24%) 81. (0.00000) RY*(20) C 3 s( 2.07%)p 0.75( 1.56%)d46.65( 96.38%) 82. (0.00000) RY*(21) C 3 s( 6.83%)p 2.53( 17.25%)d11.12( 75.93%) 83. (0.00000) RY*(22) C 3 s( 1.32%)p 4.23( 5.59%)d70.52( 93.09%) 84. (0.00190) RY*( 1) O 4 s( 0.00%)p 1.00( 92.52%)d 0.08( 7.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.9578 -0.0672 0.0555 0.0000 0.0000 0.2668 0.0418 0.0003 -0.0427 0.0000 0.0000 0.0000 0.0000 85. (0.00186) RY*( 2) O 4 s( 1.45%)p61.01( 88.45%)d 6.97( 10.10%) 0.0000 0.0037 0.0885 0.0815 0.0036 0.0084 -0.1868 0.1522 -0.0407 -0.0139 -0.9069 -0.0308 -0.0319 -0.0000 -0.0000 -0.0000 -0.0000 -0.2535 -0.0492 -0.0000 -0.0000 -0.0000 -0.0000 -0.1478 -0.0419 -0.1031 0.0088 86. (0.00041) RY*( 3) O 4 s( 51.60%)p 0.88( 45.59%)d 0.05( 2.81%) -0.0000 -0.0034 0.5829 -0.4196 0.0100 0.0025 -0.6439 -0.1646 -0.0486 0.0182 0.0947 0.0317 0.0397 -0.0000 -0.0000 -0.0000 -0.0000 0.1133 -0.0301 -0.0000 -0.0000 -0.0000 -0.0000 -0.0536 -0.0558 0.0907 0.0109 87. (0.00006) RY*( 4) O 4 s( 18.50%)p 1.68( 31.14%)d 2.72( 50.36%) 88. (0.00007) RY*( 5) O 4 s( 0.00%)p 1.00( 50.87%)d 0.97( 49.13%) 89. (0.00000) RY*( 6) O 4 s( 0.04%)p99.99( 99.36%)d15.11( 0.60%) 90. (0.00000) RY*( 7) O 4 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 91. (0.00001) RY*( 8) O 4 s( 0.08%)p99.99( 99.30%)d 8.15( 0.63%) 92. (0.00000) RY*( 9) O 4 s( 0.78%)p99.99( 98.31%)d 1.18( 0.91%) 93. (0.00001) RY*(10) O 4 s( 97.91%)p 0.01( 1.35%)d 0.01( 0.74%) 94. (0.00001) RY*(11) O 4 s( 3.45%)p27.62( 95.35%)d 0.35( 1.20%) 95. (0.00000) RY*(12) O 4 s( 0.00%)p 1.00( 98.26%)d 0.02( 1.74%) 96. (0.00001) RY*(13) O 4 s( 8.80%)p 0.99( 8.68%)d 9.38( 82.52%) 97. (0.00000) RY*(14) O 4 s( 0.39%)p 1.30( 0.51%)d99.99( 99.10%) 98. (0.00000) RY*(15) O 4 s( 0.00%)p 1.00( 7.31%)d12.68( 92.69%) 99. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 1.40%)d70.28( 98.60%) 100. (0.00001) RY*(17) O 4 s( 0.00%)p 1.00( 47.55%)d 1.10( 52.45%) 101. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 2.15%)d45.52( 97.85%) 102. (0.00000) RY*(19) O 4 s( 16.43%)p 1.81( 29.66%)d 3.28( 53.92%) 103. (0.00000) RY*(20) O 4 s( 0.24%)p 1.21( 0.29%)d99.99( 99.47%) 104. (0.00001) RY*(21) O 4 s( 0.16%)p13.04( 2.06%)d99.99( 97.78%) 105. (0.00000) RY*(22) O 4 s( 0.22%)p 0.69( 0.15%)d99.99( 99.62%) 106. (0.00162) RY*( 1) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 107. (0.00099) RY*( 2) H 5 s( 63.38%)p 0.58( 36.62%) 0.0036 0.7671 0.2130 -0.5859 -0.1511 0.0000 108. (0.00082) RY*( 3) H 5 s( 52.24%)p 0.91( 47.76%) 0.0025 0.6320 -0.3506 0.6900 0.0389 0.0000 109. (0.00024) RY*( 4) H 5 s( 78.35%)p 0.28( 21.65%) -0.0106 0.0848 0.8810 0.3529 0.3033 0.0000 110. (0.00000) RY*( 5) H 5 s( 6.15%)p15.25( 93.85%) 111. (0.00166) RY*( 1) H 6 s( 99.04%)p 0.01( 0.96%) -0.0052 0.9952 0.0022 0.0217 0.0945 0.0125 112. (0.00016) RY*( 2) H 6 s( 42.26%)p 1.37( 57.74%) -0.0023 -0.0732 0.6459 0.1986 0.6713 0.2957 113. (0.00007) RY*( 3) H 6 s( 36.83%)p 1.72( 63.17%) 114. (0.00008) RY*( 4) H 6 s( 9.02%)p10.09( 90.98%) 115. (0.00005) RY*( 5) H 6 s( 12.89%)p 6.76( 87.11%) 116. (0.00166) RY*( 1) H 7 s( 99.04%)p 0.01( 0.96%) -0.0052 0.9952 0.0022 0.0217 0.0945 -0.0125 117. (0.00016) RY*( 2) H 7 s( 42.26%)p 1.37( 57.74%) -0.0023 -0.0732 0.6459 0.1986 0.6713 -0.2957 118. (0.00007) RY*( 3) H 7 s( 36.83%)p 1.72( 63.17%) 119. (0.00008) RY*( 4) H 7 s( 9.02%)p10.09( 90.98%) 120. (0.00005) RY*( 5) H 7 s( 12.89%)p 6.76( 87.11%) 121. (0.00155) RY*( 1) H 8 s( 98.81%)p 0.01( 1.19%) -0.0040 0.9940 0.0029 -0.0977 -0.0488 0.0036 122. (0.00017) RY*( 2) H 8 s( 59.99%)p 0.67( 40.01%) 0.0003 -0.0515 0.7728 -0.4512 -0.1316 -0.4233 123. (0.00012) RY*( 3) H 8 s( 1.92%)p50.96( 98.08%) -0.0008 0.0049 0.1386 0.4848 -0.8636 0.0042 124. (0.00006) RY*( 4) H 8 s( 25.33%)p 2.95( 74.67%) 125. (0.00005) RY*( 5) H 8 s( 13.98%)p 6.15( 86.02%) 126. (0.00155) RY*( 1) H 9 s( 98.81%)p 0.01( 1.19%) -0.0040 0.9940 0.0029 -0.0977 -0.0488 -0.0036 127. (0.00017) RY*( 2) H 9 s( 59.99%)p 0.67( 40.01%) 0.0003 -0.0515 0.7728 -0.4512 -0.1316 0.4233 128. (0.00012) RY*( 3) H 9 s( 1.92%)p50.96( 98.08%) -0.0008 0.0049 0.1386 0.4848 -0.8636 -0.0042 129. (0.00006) RY*( 4) H 9 s( 25.33%)p 2.95( 74.67%) 130. (0.00005) RY*( 5) H 9 s( 13.98%)p 6.15( 86.02%) 131. (0.00054) RY*( 1) H 10 s( 92.95%)p 0.08( 7.05%) -0.0038 0.9640 0.0106 0.1586 -0.2130 0.0000 132. (0.00013) RY*( 2) H 10 s( 50.05%)p 1.00( 49.95%) 0.0005 -0.0949 0.7011 0.6958 0.1237 0.0000 133. (0.00012) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 134. (0.00006) RY*( 4) H 10 s( 51.38%)p 0.95( 48.62%) 135. (0.00002) RY*( 5) H 10 s( 5.64%)p16.73( 94.36%) 136. (0.00116) RY*( 1) H 11 s( 98.49%)p 0.02( 1.51%) -0.0031 0.9924 0.0028 0.1157 -0.0124 0.0396 137. (0.00016) RY*( 2) H 11 s( 34.66%)p 1.89( 65.34%) 0.0002 -0.0669 0.5849 0.6391 -0.3556 -0.3444 138. (0.00011) RY*( 3) H 11 s( 6.96%)p13.38( 93.04%) 0.0012 0.0238 0.2627 0.0243 0.8714 -0.4130 139. (0.00007) RY*( 4) H 11 s( 58.34%)p 0.71( 41.66%) 140. (0.00004) RY*( 5) H 11 s( 1.59%)p62.06( 98.41%) 141. (0.00116) RY*( 1) H 12 s( 98.49%)p 0.02( 1.51%) -0.0031 0.9924 0.0028 0.1157 -0.0124 -0.0396 142. (0.00016) RY*( 2) H 12 s( 34.66%)p 1.89( 65.34%) 0.0002 -0.0669 0.5849 0.6391 -0.3556 0.3444 143. (0.00011) RY*( 3) H 12 s( 6.96%)p13.38( 93.04%) 0.0012 0.0238 0.2627 0.0243 0.8714 0.4130 144. (0.00007) RY*( 4) H 12 s( 58.34%)p 0.71( 41.66%) 145. (0.00004) RY*( 5) H 12 s( 1.59%)p62.06( 98.41%) 146. (0.00496) BD*( 1) C 1 - C 2 ( 50.50%) 0.7107* C 1 s( 29.75%)p 2.36( 70.15%)d 0.00( 0.10%) 0.0003 0.5450 -0.0204 0.0046 0.0002 0.7910 -0.0154 -0.0138 -0.0013 -0.2742 -0.0057 0.0088 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0018 -0.0000 -0.0000 -0.0000 0.0000 0.0199 -0.0017 -0.0167 0.0022 ( 49.50%) -0.7035* C 2 s( 28.34%)p 2.53( 71.59%)d 0.00( 0.07%) 0.0000 0.5316 -0.0283 0.0020 -0.0003 -0.7967 0.0088 0.0088 0.0021 0.2838 -0.0209 0.0007 -0.0014 0.0000 0.0000 -0.0000 0.0000 -0.0081 -0.0033 0.0000 -0.0000 0.0000 -0.0000 0.0209 -0.0010 -0.0146 0.0027 147. (0.00530) BD*( 1) C 1 - H 10 ( 39.86%) 0.6313* C 1 s( 23.43%)p 3.26( 76.47%)d 0.00( 0.09%) 0.0001 -0.4841 -0.0034 0.0001 -0.0000 0.0300 -0.0108 0.0028 -0.0004 -0.8738 -0.0090 -0.0064 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0006 0.0006 0.0000 0.0000 0.0000 -0.0000 0.0257 0.0022 0.0161 -0.0008 ( 60.14%) -0.7755* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0002 -0.0001 -0.0019 0.0153 -0.0000 148. (0.00901) BD*( 1) C 1 - H 11 ( 40.24%) 0.6344* C 1 s( 23.42%)p 3.27( 76.48%)d 0.00( 0.10%) -0.0000 -0.4839 -0.0078 0.0021 0.0001 0.4306 -0.0103 0.0020 0.0003 0.2826 0.0104 0.0008 -0.0001 0.7066 0.0054 0.0017 0.0012 -0.0072 -0.0016 -0.0203 -0.0016 -0.0163 0.0012 -0.0022 -0.0005 -0.0151 -0.0009 ( 59.76%) -0.7730* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0001 -0.0089 -0.0043 -0.0126 149. (0.00901) BD*( 1) C 1 - H 12 ( 40.24%) 0.6344* C 1 s( 23.42%)p 3.27( 76.48%)d 0.00( 0.10%) -0.0000 -0.4839 -0.0078 0.0021 0.0001 0.4306 -0.0103 0.0020 0.0003 0.2826 0.0104 0.0008 -0.0001 -0.7066 -0.0054 -0.0017 -0.0012 -0.0072 -0.0016 0.0203 0.0016 0.0163 -0.0012 -0.0022 -0.0005 -0.0151 -0.0009 ( 59.76%) -0.7730* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0001 -0.0089 -0.0043 0.0126 150. (0.01668) BD*( 1) C 2 - C 3 ( 49.97%) 0.7069* C 2 s( 27.35%)p 2.65( 72.55%)d 0.00( 0.10%) -0.0002 -0.5226 0.0198 0.0017 -0.0000 -0.0458 0.0165 -0.0010 0.0015 0.8502 -0.0122 -0.0113 -0.0017 0.0000 0.0000 0.0000 -0.0000 0.0008 0.0010 0.0000 0.0000 0.0000 0.0000 0.0250 -0.0002 0.0192 -0.0064 ( 50.03%) -0.7073* C 3 s( 30.73%)p 2.25( 69.19%)d 0.00( 0.08%) -0.0002 -0.5540 0.0178 0.0047 -0.0004 0.0407 0.0036 -0.0111 0.0030 -0.8306 -0.0051 0.0138 0.0024 0.0000 0.0000 0.0000 -0.0000 -0.0026 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0263 -0.0012 0.0096 0.0027 151. (0.01647) BD*( 1) C 2 - H 8 ( 39.96%) 0.6322* C 2 s( 22.25%)p 3.49( 77.66%)d 0.00( 0.09%) 0.0000 -0.4712 -0.0218 -0.0006 -0.0001 -0.4244 0.0001 -0.0038 0.0005 -0.3116 0.0019 -0.0010 -0.0015 0.7064 0.0184 0.0061 0.0025 -0.0049 -0.0040 0.0205 0.0004 0.0135 0.0013 -0.0005 -0.0025 -0.0160 0.0002 ( 60.04%) -0.7748* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0027 -0.0000 0.0102 0.0066 -0.0134 152. (0.01647) BD*( 1) C 2 - H 9 ( 39.96%) 0.6322* C 2 s( 22.25%)p 3.49( 77.66%)d 0.00( 0.09%) 0.0000 -0.4712 -0.0218 -0.0006 -0.0001 -0.4244 0.0001 -0.0038 0.0005 -0.3116 0.0019 -0.0010 -0.0015 -0.7064 -0.0184 -0.0061 -0.0025 -0.0049 -0.0040 -0.0205 -0.0004 -0.0135 -0.0013 -0.0005 -0.0025 -0.0160 0.0002 ( 60.04%) -0.7748* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0027 -0.0000 0.0102 0.0066 0.0134 153. (0.01370) BD*( 1) C 3 - O 4 ( 66.86%) 0.8177* C 3 s( 21.92%)p 3.56( 77.91%)d 0.01( 0.17%) -0.0000 0.4634 -0.0661 0.0061 -0.0013 0.8390 -0.0493 -0.0113 0.0079 -0.2690 0.0168 0.0023 0.0011 0.0000 0.0000 0.0000 -0.0000 -0.0204 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0207 0.0208 -0.0191 -0.0079 ( 33.14%) -0.5757* O 4 s( 29.68%)p 2.37( 70.21%)d 0.00( 0.11%) 0.0000 0.5445 0.0179 -0.0007 -0.0001 -0.8177 0.0062 0.0128 0.0007 0.1820 -0.0071 -0.0007 0.0025 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0239 0.0025 -0.0227 0.0026 154. (0.02885) BD*( 1) C 3 - H 6 ( 41.82%) 0.6467* C 3 s( 23.91%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 -0.4883 -0.0269 -0.0006 -0.0001 0.3774 0.0050 -0.0001 -0.0000 0.3436 0.0013 0.0044 -0.0003 -0.7065 -0.0145 -0.0073 0.0026 -0.0087 -0.0015 0.0203 0.0013 0.0140 0.0026 0.0007 -0.0007 -0.0152 -0.0030 ( 58.18%) -0.7627* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0045 0.0002 -0.0079 -0.0082 0.0144 155. (0.02885) BD*( 1) C 3 - H 7 ( 41.82%) 0.6467* C 3 s( 23.91%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 -0.4883 -0.0269 -0.0006 -0.0001 0.3774 0.0050 -0.0001 -0.0000 0.3436 0.0013 0.0044 -0.0003 0.7065 0.0145 0.0073 -0.0026 -0.0087 -0.0015 -0.0203 -0.0013 -0.0140 -0.0026 0.0007 -0.0007 -0.0152 -0.0030 ( 58.18%) -0.7627* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0045 0.0002 -0.0079 -0.0082 -0.0144 156. (0.00502) BD*( 1) O 4 - H 5 ( 26.82%) 0.5179* O 4 s( 20.40%)p 3.90( 79.51%)d 0.00( 0.09%) -0.0001 0.4516 0.0021 0.0101 0.0001 0.1034 -0.0278 0.0025 0.0033 -0.8848 0.0273 -0.0027 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0072 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0200 -0.0072 -0.0192 0.0006 ( 73.18%) -0.8555* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0011 0.0017 -0.0036 0.0345 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 1) C 1 - H 11 143.8 212.7 144.3 214.8 1.3 -- -- -- 4. BD ( 1) C 1 - H 12 36.2 212.7 35.7 214.8 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 273.5 90.0 272.0 1.5 -- -- -- 8. BD ( 1) C 3 - O 4 90.0 345.2 90.0 342.4 2.7 90.0 167.5 2.4 9. BD ( 1) C 3 - H 6 36.1 218.9 35.5 222.4 2.1 -- -- -- 10. BD ( 1) C 3 - H 7 143.9 218.9 144.5 222.4 2.1 -- -- -- 11. BD ( 1) O 4 - H 5 90.0 274.2 90.0 275.4 1.2 -- -- -- 16. LP ( 1) O 4 -- -- 90.0 37.6 -- -- -- -- 17. LP ( 2) O 4 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 3 0.96 1.67 0.036 1. BD ( 1) C 1 - C 2 /153. BD*( 1) C 3 - O 4 2.46 0.89 0.042 2. BD ( 1) C 1 - H 10 /150. BD*( 1) C 2 - C 3 2.69 0.89 0.044 3. BD ( 1) C 1 - H 11 / 41. RY*( 2) C 2 0.51 1.28 0.023 3. BD ( 1) C 1 - H 11 / 42. RY*( 3) C 2 0.51 1.52 0.025 3. BD ( 1) C 1 - H 11 /152. BD*( 1) C 2 - H 9 2.59 0.90 0.043 4. BD ( 1) C 1 - H 12 / 41. RY*( 2) C 2 0.51 1.28 0.023 4. BD ( 1) C 1 - H 12 / 42. RY*( 3) C 2 0.51 1.52 0.025 4. BD ( 1) C 1 - H 12 /151. BD*( 1) C 2 - H 8 2.59 0.90 0.043 5. BD ( 1) C 2 - C 3 / 18. RY*( 1) C 1 1.22 1.32 0.036 5. BD ( 1) C 2 - C 3 / 85. RY*( 2) O 4 1.00 1.50 0.035 5. BD ( 1) C 2 - C 3 /146. BD*( 1) C 1 - C 2 0.57 1.00 0.021 5. BD ( 1) C 2 - C 3 /147. BD*( 1) C 1 - H 10 1.48 1.02 0.035 5. BD ( 1) C 2 - C 3 /156. BD*( 1) O 4 - H 5 1.60 1.05 0.037 6. BD ( 1) C 2 - H 8 /149. BD*( 1) C 1 - H 12 2.87 0.88 0.045 6. BD ( 1) C 2 - H 8 /153. BD*( 1) C 3 - O 4 0.54 0.76 0.018 6. BD ( 1) C 2 - H 8 /154. BD*( 1) C 3 - H 6 2.64 0.86 0.043 7. BD ( 1) C 2 - H 9 /148. BD*( 1) C 1 - H 11 2.87 0.88 0.045 7. BD ( 1) C 2 - H 9 /153. BD*( 1) C 3 - O 4 0.54 0.76 0.018 7. BD ( 1) C 2 - H 9 /155. BD*( 1) C 3 - H 7 2.64 0.86 0.043 8. BD ( 1) C 3 - O 4 /146. BD*( 1) C 1 - C 2 1.59 1.20 0.039 9. BD ( 1) C 3 - H 6 / 84. RY*( 1) O 4 0.56 1.20 0.023 9. BD ( 1) C 3 - H 6 /151. BD*( 1) C 2 - H 8 2.53 0.91 0.043 9. BD ( 1) C 3 - H 6 /153. BD*( 1) C 3 - O 4 0.53 0.79 0.018 10. BD ( 1) C 3 - H 7 / 84. RY*( 1) O 4 0.56 1.20 0.023 10. BD ( 1) C 3 - H 7 /152. BD*( 1) C 2 - H 9 2.53 0.91 0.043 10. BD ( 1) C 3 - H 7 /153. BD*( 1) C 3 - O 4 0.53 0.79 0.018 11. BD ( 1) O 4 - H 5 / 40. RY*( 1) C 2 1.05 1.54 0.036 11. BD ( 1) O 4 - H 5 / 63. RY*( 2) C 3 1.33 1.77 0.044 11. BD ( 1) O 4 - H 5 /150. BD*( 1) C 2 - C 3 1.78 1.11 0.040 13. CR ( 1) C 2 / 23. RY*( 6) C 1 1.05 10.82 0.095 13. CR ( 1) C 2 / 68. RY*( 7) C 3 0.97 11.72 0.095 14. CR ( 1) C 3 /153. BD*( 1) C 3 - O 4 1.42 10.37 0.109 15. CR ( 1) O 4 / 63. RY*( 2) C 3 1.26 19.98 0.142 15. CR ( 1) O 4 /109. RY*( 4) H 5 0.85 21.04 0.119 16. LP ( 1) O 4 / 62. RY*( 1) C 3 2.12 1.67 0.053 16. LP ( 1) O 4 / 63. RY*( 2) C 3 1.20 1.67 0.040 16. LP ( 1) O 4 /107. RY*( 2) H 5 1.22 1.89 0.043 16. LP ( 1) O 4 /150. BD*( 1) C 2 - C 3 1.04 1.01 0.029 16. LP ( 1) O 4 /154. BD*( 1) C 3 - H 6 0.67 0.99 0.023 16. LP ( 1) O 4 /155. BD*( 1) C 3 - H 7 0.67 0.99 0.023 17. LP ( 2) O 4 / 64. RY*( 3) C 3 1.16 1.86 0.042 17. LP ( 2) O 4 /106. RY*( 1) H 5 2.07 1.96 0.057 17. LP ( 2) O 4 /154. BD*( 1) C 3 - H 6 6.29 0.67 0.058 17. LP ( 2) O 4 /155. BD*( 1) C 3 - H 7 6.29 0.67 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H8O) 1. BD ( 1) C 1 - C 2 1.98694 -0.60518 153(v),63(v) 2. BD ( 1) C 1 - H 10 1.98907 -0.49553 150(v) 3. BD ( 1) C 1 - H 11 1.98971 -0.49671 152(v),41(v),42(v) 4. BD ( 1) C 1 - H 12 1.98971 -0.49671 151(v),41(v),42(v) 5. BD ( 1) C 2 - C 3 1.98644 -0.61173 156(v),147(v),18(v),85(v) 146(g) 6. BD ( 1) C 2 - H 8 1.97784 -0.48282 149(v),154(v),153(v) 7. BD ( 1) C 2 - H 9 1.97784 -0.48282 148(v),155(v),153(v) 8. BD ( 1) C 3 - O 4 1.99455 -0.81092 146(v) 9. BD ( 1) C 3 - H 6 1.98770 -0.50525 151(v),84(v),153(g) 10. BD ( 1) C 3 - H 7 1.98770 -0.50525 152(v),84(v),153(g) 11. BD ( 1) O 4 - H 5 1.98919 -0.71270 150(v),63(v),40(r) 12. CR ( 1) C 1 1.99937 -10.02132 13. CR ( 1) C 2 1.99932 -10.02563 23(v),68(v) 14. CR ( 1) C 3 1.99921 -10.09036 153(g) 15. CR ( 1) O 4 1.99978 -18.92226 63(v),109(v) 16. LP ( 1) O 4 1.98387 -0.61510 62(v),107(v),63(v),150(v) 154(v),155(v) 17. LP ( 2) O 4 1.96209 -0.30008 154(v),155(v),106(v),64(v) 18. RY*( 1) C 1 0.00273 0.70900 19. RY*( 2) C 1 0.00079 1.12006 20. RY*( 3) C 1 0.00068 0.88809 21. RY*( 4) C 1 0.00022 0.94496 22. RY*( 5) C 1 0.00020 1.45751 23. RY*( 6) C 1 0.00016 0.79288 24. RY*( 7) C 1 0.00007 0.91520 25. RY*( 8) C 1 0.00000 0.23182 26. RY*( 9) C 1 0.00000 3.05788 27. RY*( 10) C 1 0.00000 1.84964 28. RY*( 11) C 1 0.00000 0.67191 29. RY*( 12) C 1 0.00000 3.09515 30. RY*( 13) C 1 0.00001 1.54024 31. RY*( 14) C 1 0.00000 3.02225 32. RY*( 15) C 1 0.00000 1.72056 33. RY*( 16) C 1 0.00000 2.50953 34. RY*( 17) C 1 0.00000 23.19218 35. RY*( 18) C 1 0.00000 3.02731 36. RY*( 19) C 1 0.00000 1.52829 37. RY*( 20) C 1 0.00000 3.00973 38. RY*( 21) C 1 0.00000 1.83071 39. RY*( 22) C 1 0.00000 2.91464 40. RY*( 1) C 2 0.00446 0.82295 41. RY*( 2) C 2 0.00214 0.78269 42. RY*( 3) C 2 0.00117 1.02344 43. RY*( 4) C 2 0.00076 0.96612 44. RY*( 5) C 2 0.00061 1.25951 45. RY*( 6) C 2 0.00022 1.78777 46. RY*( 7) C 2 0.00019 3.08698 47. RY*( 8) C 2 0.00009 1.23611 48. RY*( 9) C 2 0.00007 2.77781 49. RY*( 10) C 2 0.00006 2.46808 50. RY*( 11) C 2 0.00000 0.58835 51. RY*( 12) C 2 0.00000 3.19026 52. RY*( 13) C 2 0.00000 1.58299 53. RY*( 14) C 2 0.00000 2.03521 54. RY*( 15) C 2 0.00000 1.62417 55. RY*( 16) C 2 0.00000 2.14417 56. RY*( 17) C 2 0.00000 1.86604 57. RY*( 18) C 2 0.00000 1.39764 58. RY*( 19) C 2 0.00000 23.20481 59. RY*( 20) C 2 0.00000 2.08954 60. RY*( 21) C 2 0.00000 1.94114 61. RY*( 22) C 2 0.00000 3.16967 62. RY*( 1) C 3 0.00329 1.05928 63. RY*( 2) C 3 0.00260 1.05989 64. RY*( 3) C 3 0.00166 1.55640 65. RY*( 4) C 3 0.00111 0.99587 66. RY*( 5) C 3 0.00106 1.05980 67. RY*( 6) C 3 0.00064 1.16928 68. RY*( 7) C 3 0.00026 1.69722 69. RY*( 8) C 3 0.00005 1.46273 70. RY*( 9) C 3 0.00005 2.02943 71. RY*( 10) C 3 0.00005 1.41800 72. RY*( 11) C 3 0.00000 1.03118 73. RY*( 12) C 3 0.00000 3.07972 74. RY*( 13) C 3 0.00000 2.89321 75. RY*( 14) C 3 0.00000 23.19730 76. RY*( 15) C 3 0.00000 0.86194 77. RY*( 16) C 3 0.00000 0.28815 78. RY*( 17) C 3 0.00000 1.60060 79. RY*( 18) C 3 0.00000 2.77756 80. RY*( 19) C 3 0.00001 2.76191 81. RY*( 20) C 3 0.00000 3.27759 82. RY*( 21) C 3 0.00000 1.71873 83. RY*( 22) C 3 0.00000 3.12341 84. RY*( 1) O 4 0.00190 0.69649 85. RY*( 2) O 4 0.00186 0.89207 86. RY*( 3) O 4 0.00041 0.62250 87. RY*( 4) O 4 0.00006 1.83588 88. RY*( 5) O 4 0.00007 1.42132 89. RY*( 6) O 4 0.00000 4.97974 90. RY*( 7) O 4 0.00000 49.43577 91. RY*( 8) O 4 0.00001 1.04366 92. RY*( 9) O 4 0.00000 5.32112 93. RY*( 10) O 4 0.00001 1.93746 94. RY*( 11) O 4 0.00001 0.93177 95. RY*( 12) O 4 0.00000 4.93185 96. RY*( 13) O 4 0.00001 2.01578 97. RY*( 14) O 4 0.00000 6.97549 98. RY*( 15) O 4 0.00000 2.01491 99. RY*( 16) O 4 0.00000 6.74441 100. RY*( 17) O 4 0.00001 1.46895 101. RY*( 18) O 4 0.00000 6.70163 102. RY*( 19) O 4 0.00000 1.77034 103. RY*( 20) O 4 0.00000 7.19280 104. RY*( 21) O 4 0.00001 2.12700 105. RY*( 22) O 4 0.00000 6.84290 106. RY*( 1) H 5 0.00162 1.65871 107. RY*( 2) H 5 0.00099 1.27761 108. RY*( 3) H 5 0.00082 1.14803 109. RY*( 4) H 5 0.00024 2.11366 110. RY*( 5) H 5 0.00000 2.63535 111. RY*( 1) H 6 0.00166 0.64692 112. RY*( 2) H 6 0.00016 2.03128 113. RY*( 3) H 6 0.00007 2.20268 114. RY*( 4) H 6 0.00008 2.37235 115. RY*( 5) H 6 0.00005 2.57346 116. RY*( 1) H 7 0.00166 0.64692 117. RY*( 2) H 7 0.00016 2.03128 118. RY*( 3) H 7 0.00007 2.20268 119. RY*( 4) H 7 0.00008 2.37235 120. RY*( 5) H 7 0.00005 2.57346 121. RY*( 1) H 8 0.00155 0.76809 122. RY*( 2) H 8 0.00017 2.06609 123. RY*( 3) H 8 0.00012 2.16338 124. RY*( 4) H 8 0.00006 2.52090 125. RY*( 5) H 8 0.00005 2.46709 126. RY*( 1) H 9 0.00155 0.76809 127. RY*( 2) H 9 0.00017 2.06609 128. RY*( 3) H 9 0.00012 2.16338 129. RY*( 4) H 9 0.00006 2.52090 130. RY*( 5) H 9 0.00005 2.46709 131. RY*( 1) H 10 0.00054 0.80845 132. RY*( 2) H 10 0.00013 2.04273 133. RY*( 3) H 10 0.00012 1.93955 134. RY*( 4) H 10 0.00006 2.15543 135. RY*( 5) H 10 0.00002 2.64400 136. RY*( 1) H 11 0.00116 0.71323 137. RY*( 2) H 11 0.00016 2.00774 138. RY*( 3) H 11 0.00011 2.00351 139. RY*( 4) H 11 0.00007 2.16488 140. RY*( 5) H 11 0.00004 2.72170 141. RY*( 1) H 12 0.00116 0.71323 142. RY*( 2) H 12 0.00016 2.00774 143. RY*( 3) H 12 0.00011 2.00351 144. RY*( 4) H 12 0.00007 2.16488 145. RY*( 5) H 12 0.00004 2.72170 146. BD*( 1) C 1 - C 2 0.00496 0.38903 147. BD*( 1) C 1 - H 10 0.00530 0.40492 148. BD*( 1) C 1 - H 11 0.00901 0.39874 149. BD*( 1) C 1 - H 12 0.00901 0.39874 150. BD*( 1) C 2 - C 3 0.01668 0.39421 151. BD*( 1) C 2 - H 8 0.01647 0.40217 152. BD*( 1) C 2 - H 9 0.01647 0.40217 153. BD*( 1) C 3 - O 4 0.01370 0.28068 154. BD*( 1) C 3 - H 6 0.02885 0.37473 155. BD*( 1) C 3 - H 7 0.02885 0.37473 156. BD*( 1) O 4 - H 5 0.00502 0.43351 ------------------------------- Total Lewis 33.80032 ( 99.4127%) Valence non-Lewis 0.15430 ( 0.4538%) Rydberg non-Lewis 0.04537 ( 0.1335%) ------------------------------- Total unit 1 34.00000 (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)\C3H8O1\ESSELMAN\24-Jul-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H8O 1-pr opanol\\0,1\C\C,1,1.529238496\C,2,1.518158137,1,112.4962147\O,3,1.4294 8628,2,108.3481426,1,180.,0\H,4,0.962571441,3,109.0028474,2,180.,0\H,3 ,1.098219517,2,109.9508501,1,-59.24811614,0\H,3,1.098219517,2,109.9508 501,1,59.24811614,0\H,2,1.093887545,1,110.2608582,3,121.2713054,0\H,2, 1.093887545,1,110.2608582,3,-121.2713054,0\H,1,1.091703876,2,110.98896 8,3,180.,0\H,1,1.093584476,2,111.4624884,3,-60.14913574,0\H,1,1.093584 476,2,111.4624884,3,60.14913574,0\\Version=ES64L-G16RevC.01\State=1-A' \HF=-194.4234289\RMSD=3.834e-09\Dipole=0.504603,0.,-0.3595881\Quadrupo le=2.1903401,-0.3706543,-1.8196859,0.,2.3603193,0.\PG=CS [SG(C3H2O1),X (H6)]\\@ The archive entry for this job was punched. WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 1 minutes 55.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 06:56:46 2026.