Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/525/Gau-1692986.inp" -scrdir="/scratch/webmo-77271/525/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1692988. 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). 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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 22-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read) ----------------------------------------------------- 1/38=1,163=2,172=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---- C3H6 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.50645 B2 1.50645 B3 1.08251 B4 1.08251 B5 1.08251 B6 1.08251 B7 1.08251 B8 1.08251 A1 59.99999 A2 118.04349 A3 118.04349 A4 118.04348 A5 118.04348 A6 118.04351 A7 118.04351 D1 107.91133 D2 -107.91133 D3 107.91133 D4 -107.91133 D5 107.91136 D6 -107.91136 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 1.506451 3 6 0 1.304626 0.000000 0.753225 4 1 0 1.892292 0.909110 0.753225 5 1 0 1.892292 -0.909110 0.753225 6 1 0 -0.293833 0.909110 2.015385 7 1 0 -0.293833 -0.909110 2.015385 8 1 0 -0.293834 -0.909110 -0.508934 9 1 0 -0.293834 0.909110 -0.508934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506451 0.000000 3 C 1.506451 1.506452 0.000000 4 H 2.230380 2.230381 1.082512 0.000000 5 H 2.230380 2.230381 1.082512 1.818220 0.000000 6 H 2.230380 1.082512 2.230381 2.524320 3.110967 7 H 2.230380 1.082512 2.230381 3.110967 2.524320 8 H 1.082513 2.230381 2.230381 3.110967 2.524320 9 H 1.082513 2.230381 2.230381 2.524320 3.110967 6 7 8 9 6 H 0.000000 7 H 1.818220 0.000000 8 H 3.110967 2.524320 0.000000 9 H 2.524320 3.110967 1.818220 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.869750 0.000000 2 6 0 -0.753226 -0.434875 0.000000 3 6 0 0.753226 -0.434875 0.000000 4 1 0 1.262160 -0.728708 0.909110 5 1 0 1.262160 -0.728708 -0.909110 6 1 0 -1.262160 -0.728708 0.909110 7 1 0 -1.262160 -0.728708 -0.909110 8 1 0 -0.000000 1.457417 -0.909110 9 1 0 0.000000 1.457417 0.909110 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1860033 20.1860033 12.6102502 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 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 **** 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 **** There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 32 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.7700462508 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.73D-05 NBF= 43 17 32 25 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 32 25 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (A1") (E') (E') (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1") (A1') (E') (E') (E') (E') (E") (E") (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=39007262. 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) = -117.933365654 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E') (E') (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (A2') (E") (E") (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 Alpha occ. eigenvalues -- -0.59950 -0.49667 -0.46951 -0.36651 -0.36651 Alpha occ. eigenvalues -- -0.29907 -0.29907 Alpha virt. eigenvalues -- 0.02062 0.02753 0.02753 0.03221 0.07430 Alpha virt. eigenvalues -- 0.08010 0.08010 0.08608 0.08608 0.10214 Alpha virt. eigenvalues -- 0.14485 0.14485 0.15802 0.18921 0.19082 Alpha virt. eigenvalues -- 0.24199 0.24199 0.25128 0.25128 0.27988 Alpha virt. eigenvalues -- 0.27988 0.37562 0.39792 0.45977 0.45977 Alpha virt. eigenvalues -- 0.47649 0.47649 0.52071 0.57404 0.57404 Alpha virt. eigenvalues -- 0.58816 0.59694 0.62893 0.64830 0.64830 Alpha virt. eigenvalues -- 0.67511 0.67511 0.80032 0.91038 0.91038 Alpha virt. eigenvalues -- 0.91657 0.95126 0.95126 1.00381 1.13004 Alpha virt. eigenvalues -- 1.13004 1.13306 1.13306 1.19271 1.19271 Alpha virt. eigenvalues -- 1.25323 1.25323 1.37843 1.41067 1.65773 Alpha virt. eigenvalues -- 1.79303 1.79323 1.79323 1.79800 1.79800 Alpha virt. eigenvalues -- 2.00112 2.00112 2.20166 2.20302 2.22764 Alpha virt. eigenvalues -- 2.22764 2.24378 2.42774 2.42774 2.49924 Alpha virt. eigenvalues -- 2.49924 2.50547 2.54479 2.73413 2.76103 Alpha virt. eigenvalues -- 2.76103 2.88505 2.88505 2.89679 2.89679 Alpha virt. eigenvalues -- 2.98737 3.09536 3.18236 3.18236 3.25386 Alpha virt. eigenvalues -- 3.25386 3.42268 3.45285 3.45285 3.47285 Alpha virt. eigenvalues -- 3.57046 3.58628 3.58628 3.62825 3.62825 Alpha virt. eigenvalues -- 3.80639 3.99505 4.10671 4.28945 4.28945 Alpha virt. eigenvalues -- 4.89527 4.89527 23.84495 23.84495 24.23036 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (E')--O Eigenvalues -- -10.16986 -10.16943 -10.16943 -0.85296 -0.59950 1 1 C 1S 0.32504 0.45966 0.00000 -0.06951 0.00000 2 2S 0.26715 0.37830 0.00000 -0.10682 0.00000 3 2PX 0.00000 0.00000 -0.00029 0.00000 -0.05323 4 2PY -0.00095 -0.00021 0.00000 -0.05563 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01506 0.01491 0.00000 0.27302 0.00000 7 3PX 0.00000 0.00000 0.00055 0.00000 -0.07776 8 3PY 0.00037 0.00040 0.00000 -0.08406 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00106 -0.00803 0.00000 0.11671 0.00000 11 4PX 0.00000 0.00000 -0.00107 0.00000 -0.03934 12 4PY 0.00521 0.00146 0.00000 -0.02460 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00037 -0.01408 0.00000 0.00467 0.00000 15 5PX 0.00000 0.00000 -0.00116 0.00000 0.00553 16 5PY -0.00178 0.00212 0.00000 0.00361 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00013 0.00029 0.00000 -0.00437 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00074 -0.00049 0.00000 -0.00813 0.00000 22 6D-2 0.00000 0.00000 -0.00016 0.00000 0.00739 23 7D 0 0.00404 0.00052 0.00000 -0.00949 0.00000 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 0.00107 -0.00083 0.00000 -0.00834 0.00000 27 7D-2 0.00000 0.00000 -0.00082 0.00000 0.01422 28 2 C 1S 0.32504 -0.22983 0.39808 -0.06951 -0.07195 29 2S 0.26715 -0.18915 0.32762 -0.10682 -0.11249 30 2PX 0.00082 -0.00022 0.00009 0.04817 -0.06080 31 2PY 0.00047 0.00016 0.00022 0.02781 -0.00437 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01506 -0.00745 0.01291 0.27302 0.30095 34 3PX -0.00032 0.00041 -0.00016 0.07280 -0.07168 35 3PY -0.00018 -0.00031 -0.00041 0.04203 0.00351 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00106 0.00401 -0.00695 0.11671 0.20590 38 4PX -0.00451 0.00017 -0.00136 0.02131 -0.03309 39 4PY -0.00261 0.00117 -0.00017 0.01230 0.00361 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00037 0.00704 -0.01219 0.00467 0.03038 42 5PX 0.00154 0.00042 -0.00188 -0.00312 -0.00035 43 5PY 0.00089 0.00140 -0.00042 -0.00180 -0.00340 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00013 -0.00014 0.00025 -0.00437 0.00513 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 0.00037 -0.00000 0.00028 0.00407 -0.00228 49 6D-2 0.00064 -0.00028 0.00033 0.00704 0.00344 50 7D 0 0.00404 -0.00026 0.00045 -0.00949 -0.00264 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 -0.00053 0.00041 0.00071 0.00417 -0.00382 54 7D-2 -0.00092 -0.00071 0.00041 0.00722 0.00760 55 3 C 1S 0.32504 -0.22983 -0.39808 -0.06951 0.07195 56 2S 0.26715 -0.18915 -0.32762 -0.10682 0.11249 57 2PX -0.00082 0.00022 0.00009 -0.04817 -0.06080 58 2PY 0.00047 0.00016 -0.00022 0.02781 0.00437 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01506 -0.00745 -0.01291 0.27302 -0.30095 61 3PX 0.00032 -0.00041 -0.00016 -0.07280 -0.07168 62 3PY -0.00018 -0.00031 0.00041 0.04203 -0.00351 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00106 0.00401 0.00695 0.11671 -0.20590 65 4PX 0.00451 -0.00017 -0.00136 -0.02131 -0.03309 66 4PY -0.00261 0.00117 0.00017 0.01230 -0.00361 67 4PZ 0.00000 0.00000 0.00000 0.00000 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0.00002 115 4PX -0.00000 -0.00001 -0.00000 0.00000 -0.00000 116 4PY 0.00000 0.00001 -0.00000 0.00000 -0.00000 117 4PZ 0.00000 0.00002 -0.00000 -0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.08377 107 2S 0.08769 0.18529 108 3S 0.01481 0.04807 0.02478 109 4PX 0.00000 0.00000 0.00000 0.00046 110 4PY 0.00000 0.00000 0.00000 0.00000 0.00075 111 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 112 9 H 1S -0.00001 -0.00088 -0.00204 0.00000 0.00000 113 2S -0.00088 -0.00754 -0.00900 0.00000 0.00000 114 3S -0.00204 -0.00900 -0.00612 0.00000 0.00000 115 4PX 0.00000 0.00000 0.00000 0.00001 -0.00000 116 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 117 4PZ 0.00002 0.00006 -0.00014 0.00000 0.00000 111 112 113 114 115 111 4PZ 0.00128 112 9 H 1S 0.00002 0.08377 113 2S 0.00006 0.08769 0.18529 114 3S -0.00014 0.01481 0.04807 0.02478 115 4PX -0.00000 0.00000 0.00000 0.00000 0.00046 116 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000 116 117 116 4PY 0.00075 117 4PZ 0.00000 0.00128 Gross orbital populations: 1 1 1 C 1S 1.10312 2 2S 0.88554 3 2PX 0.22074 4 2PY 0.20650 5 2PZ 0.23134 6 3S 0.73685 7 3PX 0.51101 8 3PY 0.47425 9 3PZ 0.48983 10 4S 0.44120 11 4PX 0.31145 12 4PY 0.18972 13 4PZ 0.25957 14 5S 0.02059 15 5PX 0.00549 16 5PY 0.00261 17 5PZ 0.01503 18 6D 0 0.00333 19 6D+1 0.00042 20 6D-1 0.00435 21 6D+2 0.00310 22 6D-2 0.00385 23 7D 0 0.00488 24 7D+1 0.00775 25 7D-1 0.00383 26 7D+2 0.01346 27 7D-2 0.01478 28 2 C 1S 1.10312 29 2S 0.88554 30 2PX 0.21006 31 2PY 0.21718 32 2PZ 0.23134 33 3S 0.73685 34 3PX 0.48344 35 3PY 0.50182 36 3PZ 0.48983 37 4S 0.44120 38 4PX 0.22015 39 4PY 0.28102 40 4PZ 0.25957 41 5S 0.02059 42 5PX 0.00333 43 5PY 0.00477 44 5PZ 0.01503 45 6D 0 0.00333 46 6D+1 0.00337 47 6D-1 0.00140 48 6D+2 0.00366 49 6D-2 0.00329 50 7D 0 0.00488 51 7D+1 0.00481 52 7D-1 0.00677 53 7D+2 0.01445 54 7D-2 0.01379 55 3 C 1S 1.10312 56 2S 0.88554 57 2PX 0.21006 58 2PY 0.21718 59 2PZ 0.23134 60 3S 0.73685 61 3PX 0.48344 62 3PY 0.50182 63 3PZ 0.48983 64 4S 0.44120 65 4PX 0.22015 66 4PY 0.28102 67 4PZ 0.25957 68 5S 0.02059 69 5PX 0.00333 70 5PY 0.00477 71 5PZ 0.01503 72 6D 0 0.00333 73 6D+1 0.00337 74 6D-1 0.00140 75 6D+2 0.00366 76 6D-2 0.00329 77 7D 0 0.00488 78 7D+1 0.00481 79 7D-1 0.00677 80 7D+2 0.01445 81 7D-2 0.01379 82 4 H 1S 0.28152 83 2S 0.52377 84 3S 0.08516 85 4PX 0.00781 86 4PY 0.00686 87 4PZ 0.01260 88 5 H 1S 0.28152 89 2S 0.52377 90 3S 0.08516 91 4PX 0.00781 92 4PY 0.00686 93 4PZ 0.01260 94 6 H 1S 0.28152 95 2S 0.52377 96 3S 0.08516 97 4PX 0.00781 98 4PY 0.00686 99 4PZ 0.01260 100 7 H 1S 0.28152 101 2S 0.52377 102 3S 0.08516 103 4PX 0.00781 104 4PY 0.00686 105 4PZ 0.01260 106 8 H 1S 0.28152 107 2S 0.52377 108 3S 0.08516 109 4PX 0.00639 110 4PY 0.00828 111 4PZ 0.01260 112 9 H 1S 0.28152 113 2S 0.52377 114 3S 0.08516 115 4PX 0.00639 116 4PY 0.00828 117 4PZ 0.01260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932831 0.248925 0.248925 -0.022877 -0.022877 -0.022877 2 C 0.248925 4.932831 0.248925 -0.022877 -0.022877 0.412698 3 C 0.248925 0.248925 4.932831 0.412698 0.412698 -0.022877 4 H -0.022877 -0.022877 0.412698 0.597491 -0.037602 -0.007921 5 H -0.022877 -0.022877 0.412698 -0.037602 0.597491 0.003361 6 H -0.022877 0.412698 -0.022877 -0.007921 0.003361 0.597491 7 H -0.022877 0.412698 -0.022877 0.003361 -0.007921 -0.037602 8 H 0.412698 -0.022877 -0.022877 0.003361 -0.007921 0.003361 9 H 0.412698 -0.022877 -0.022877 -0.007921 0.003361 -0.007921 7 8 9 1 C -0.022877 0.412698 0.412698 2 C 0.412698 -0.022877 -0.022877 3 C -0.022877 -0.022877 -0.022877 4 H 0.003361 0.003361 -0.007921 5 H -0.007921 -0.007921 0.003361 6 H -0.037602 0.003361 -0.007921 7 H 0.597491 -0.007921 0.003361 8 H -0.007921 0.597491 -0.037602 9 H 0.003361 -0.037602 0.597491 Mulliken charges: 1 1 C -0.164571 2 C -0.164571 3 C -0.164571 4 H 0.082285 5 H 0.082285 6 H 0.082285 7 H 0.082285 8 H 0.082285 9 H 0.082285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 3 C -0.000000 Electronic spatial extent (au): = 156.8548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.9686 YY= -20.9686 ZZ= -18.6032 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7885 YY= -0.7885 ZZ= 1.5770 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.1776 ZZZ= -0.0000 XYY= 0.0000 XXY= -2.1776 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1470 YYYY= -91.1470 ZZZZ= -41.1498 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -30.3823 XXZZ= -19.9165 YYZZ= -19.9165 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.577004625076D+01 E-N=-4.242330975641D+02 KE= 1.173388232632D+02 Symmetry A1 KE= 7.417278284742D+01 Symmetry A2 KE= 2.137806971539D+00 Symmetry B1 KE= 3.708995729718D+01 Symmetry B2 KE= 3.938276147089D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -10.169863 15.950623 2 (E')--O -10.169426 15.958367 3 (E')--O -10.169426 15.958367 4 (A1')--O -0.852958 1.457395 5 (E')--O -0.599504 1.321907 6 (E')--O -0.599504 1.321907 7 (A2")--O -0.496671 0.900235 8 (A1')--O -0.469511 1.133394 9 (E")--O -0.366512 1.068903 10 (E")--O -0.366512 1.068903 11 (E')--O -0.299072 1.264704 12 (E')--O -0.299072 1.264704 13 (A1')--V 0.020620 0.327831 14 (E')--V 0.027534 0.275691 15 (E')--V 0.027534 0.275691 16 (A2")--V 0.032212 0.316009 17 (A1')--V 0.074304 0.309541 18 (E")--V 0.080099 0.235403 19 (E")--V 0.080099 0.235403 20 (E')--V 0.086079 0.240475 21 (E')--V 0.086079 0.240475 22 (A2')--V 0.102139 0.652082 23 (E')--V 0.144847 0.444210 24 (E')--V 0.144847 0.444210 25 (A2")--V 0.158021 0.711661 26 (A2')--V 0.189205 1.084438 27 (A1')--V 0.190822 0.563855 28 (E")--V 0.241994 0.790410 29 (E")--V 0.241994 0.790410 30 (E')--V 0.251277 1.011319 31 (E')--V 0.251277 1.011319 32 (E')--V 0.279885 1.007257 33 (E')--V 0.279885 1.007257 34 (A1')--V 0.375619 0.777628 35 (A2")--V 0.397923 0.932665 36 (E')--V 0.459774 1.297321 37 (E')--V 0.459774 1.297321 38 (E")--V 0.476492 0.919274 39 (E")--V 0.476492 0.919274 40 (A1')--V 0.520714 1.176258 41 (E')--V 0.574044 1.935233 42 (E')--V 0.574044 1.935233 43 (A2")--V 0.588161 1.369057 44 (A2')--V 0.596939 1.547622 45 (A1')--V 0.628926 1.831669 46 (E")--V 0.648301 1.937074 47 (E")--V 0.648301 1.937074 48 (E')--V 0.675115 1.701892 49 (E')--V 0.675115 1.701892 50 (A1')--V 0.800322 1.440885 51 (E')--V 0.910377 2.280218 52 (E')--V 0.910377 2.280218 53 (A1")--V 0.916570 1.476388 54 (E")--V 0.951257 1.468367 55 (E")--V 0.951257 1.468367 56 (A2")--V 1.003810 1.817353 57 (E')--V 1.130039 1.627451 58 (E')--V 1.130039 1.627451 59 (E")--V 1.133059 1.647598 60 (E")--V 1.133059 1.647598 61 (E')--V 1.192711 1.906101 62 (E')--V 1.192711 1.906101 63 (E')--V 1.253233 2.353230 64 (E')--V 1.253233 2.353230 65 (A2')--V 1.378434 2.323357 66 (A1')--V 1.410667 2.752858 67 (A2")--V 1.657733 2.352018 68 (A2')--V 1.793027 2.436853 69 (E")--V 1.793227 2.493662 70 (E")--V 1.793227 2.493662 71 (E')--V 1.797997 2.440981 72 (E')--V 1.797997 2.440981 73 (E")--V 2.001124 3.227475 74 (E")--V 2.001124 3.227475 75 (A2")--V 2.201656 3.482422 76 (A1')--V 2.203025 2.897920 77 (E')--V 2.227644 3.631840 78 (E')--V 2.227644 3.631840 79 (A1')--V 2.243784 4.254599 80 (E")--V 2.427742 3.546749 81 (E")--V 2.427742 3.546749 82 (E')--V 2.499245 3.672340 83 (E')--V 2.499245 3.672340 84 (A2")--V 2.505471 4.478184 85 (A1")--V 2.544786 3.207230 86 (A1')--V 2.734130 4.807875 87 (E')--V 2.761027 5.243693 88 (E')--V 2.761027 5.243693 89 (E")--V 2.885053 4.264472 90 (E")--V 2.885053 4.264472 91 (E')--V 2.896786 5.294450 92 (E')--V 2.896786 5.294450 93 (A1')--V 2.987367 5.032336 94 (A2")--V 3.095357 5.885283 95 (E')--V 3.182357 5.096583 96 (E')--V 3.182357 5.096583 97 (E")--V 3.253865 6.037902 98 (E")--V 3.253865 6.037902 99 (A2')--V 3.422680 6.593382 100 (E")--V 3.452848 5.124468 101 (E")--V 3.452848 5.124468 102 (A1")--V 3.472846 5.063710 103 (A1')--V 3.570457 5.311220 104 (E')--V 3.586277 5.653925 105 (E')--V 3.586277 5.653925 106 (E')--V 3.628253 5.584128 107 (E')--V 3.628253 5.584128 108 (A1')--V 3.806386 6.790279 109 (A2')--V 3.995047 6.067530 110 (A2")--V 4.106711 5.919760 111 (E")--V 4.289451 6.320761 112 (E")--V 4.289451 6.320761 113 (E')--V 4.895265 7.796986 114 (E')--V 4.895265 7.796986 115 (E')--V 23.844948 60.273034 116 (E')--V 23.844948 60.273034 117 (A1')--V 24.230362 60.552436 Total kinetic energy from orbitals= 1.173388232632D+02 Running external command "gaunbo7 R" input file "/scratch/webmo-77271/525/Gau-1692988.EIn" output file "/scratch/webmo-77271/525/Gau-1692988.EOu" message file "/scratch/webmo-77271/525/Gau-1692988.EMs" fchk file "/scratch/webmo-77271/525/Gau-1692988.EFC" mat. el file "/scratch/webmo-77271/525/Gau-1692988.EUF" Writing WrtUnf unformatted file "/scratch/webmo-77271/525/Gau-1692988.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 45 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 45 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 45 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 78 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 78 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 78 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 135 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 9 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 18 to matrix element file. Write BOND TYPES from file 0 offset 0 length 18 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 36 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 9 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 9 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 9 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 9 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 9 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 9 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 9 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 27 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 27 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6903 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6903 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6903 length 6903 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6903 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 13689 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 20709 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 117 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 13689 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6903 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6903 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6903 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6903 to matrix element file. No 2e integrals to process. Perform NBO analysis...executing G16NBO... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2021 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.10 (8-Feb-2021)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C3H6 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.16947 2 C 1 s Val( 2s) 1.02185 -0.15022 3 C 1 s Ryd( 3s) 0.00164 1.65465 4 C 1 s Ryd( 4s) 0.00015 8.45011 5 C 1 s Ryd( 5s) 0.00000 13.75386 6 C 1 px Val( 2p) 1.13195 -0.08775 7 C 1 px Ryd( 3p) 0.00017 0.57567 8 C 1 px Ryd( 4p) 0.00028 1.15066 9 C 1 px Ryd( 5p) 0.00001 2.10585 10 C 1 py Val( 2p) 1.02718 -0.06185 11 C 1 py Ryd( 3p) 0.00294 0.73280 12 C 1 py Ryd( 4p) 0.00027 1.61751 13 C 1 py Ryd( 5p) 0.00004 2.69052 14 C 1 pz Val( 2p) 1.21043 -0.07241 15 C 1 pz Ryd( 3p) 0.00207 0.77854 16 C 1 pz Ryd( 4p) 0.00005 0.96679 17 C 1 pz Ryd( 5p) 0.00003 2.38590 18 C 1 dxy Ryd( 3d) 0.00103 1.60425 19 C 1 dxy Ryd( 4d) 0.00009 3.42597 20 C 1 dxz Ryd( 3d) 0.00001 1.33733 21 C 1 dxz Ryd( 4d) 0.00003 3.12015 22 C 1 dyz Ryd( 3d) 0.00035 1.52843 23 C 1 dyz Ryd( 4d) 0.00033 3.60540 24 C 1 dx2y2 Ryd( 3d) 0.00235 1.40680 25 C 1 dx2y2 Ryd( 4d) 0.00019 3.26082 26 C 1 dz2 Ryd( 3d) 0.00297 1.67632 27 C 1 dz2 Ryd( 4d) 0.00009 3.53742 28 C 2 s Cor( 1s) 1.99999 -10.16947 29 C 2 s Val( 2s) 1.02185 -0.15022 30 C 2 s Ryd( 3s) 0.00164 1.65465 31 C 2 s Ryd( 4s) 0.00015 8.45011 32 C 2 s Ryd( 5s) 0.00000 13.75386 33 C 2 px Val( 2p) 1.05337 -0.06833 34 C 2 px Ryd( 3p) 0.00224 0.69352 35 C 2 px Ryd( 4p) 0.00027 1.50080 36 C 2 px Ryd( 5p) 0.00003 2.54435 37 C 2 py Val( 2p) 1.10575 -0.08128 38 C 2 py Ryd( 3p) 0.00086 0.61496 39 C 2 py Ryd( 4p) 0.00028 1.26737 40 C 2 py Ryd( 5p) 0.00002 2.25202 41 C 2 pz Val( 2p) 1.21043 -0.07241 42 C 2 pz Ryd( 3p) 0.00207 0.77854 43 C 2 pz Ryd( 4p) 0.00005 0.96679 44 C 2 pz Ryd( 5p) 0.00003 2.38590 45 C 2 dxy Ryd( 3d) 0.00202 1.45616 46 C 2 dxy Ryd( 4d) 0.00017 3.30211 47 C 2 dxz Ryd( 3d) 0.00026 1.48065 48 C 2 dxz Ryd( 4d) 0.00025 3.48409 49 C 2 dyz Ryd( 3d) 0.00009 1.38511 50 C 2 dyz Ryd( 4d) 0.00010 3.24146 51 C 2 dx2y2 Ryd( 3d) 0.00136 1.55488 52 C 2 dx2y2 Ryd( 4d) 0.00011 3.38469 53 C 2 dz2 Ryd( 3d) 0.00297 1.67632 54 C 2 dz2 Ryd( 4d) 0.00009 3.53742 55 C 3 s Cor( 1s) 1.99999 -10.16947 56 C 3 s Val( 2s) 1.02185 -0.15022 57 C 3 s Ryd( 3s) 0.00164 1.65465 58 C 3 s Ryd( 4s) 0.00015 8.45011 59 C 3 s Ryd( 5s) 0.00000 13.75386 60 C 3 px Val( 2p) 1.05337 -0.06833 61 C 3 px Ryd( 3p) 0.00224 0.69352 62 C 3 px Ryd( 4p) 0.00027 1.50080 63 C 3 px Ryd( 5p) 0.00003 2.54435 64 C 3 py Val( 2p) 1.10575 -0.08128 65 C 3 py Ryd( 3p) 0.00086 0.61496 66 C 3 py Ryd( 4p) 0.00028 1.26737 67 C 3 py Ryd( 5p) 0.00002 2.25202 68 C 3 pz Val( 2p) 1.21043 -0.07241 69 C 3 pz Ryd( 3p) 0.00207 0.77854 70 C 3 pz Ryd( 4p) 0.00005 0.96679 71 C 3 pz Ryd( 5p) 0.00003 2.38590 72 C 3 dxy Ryd( 3d) 0.00202 1.45616 73 C 3 dxy Ryd( 4d) 0.00017 3.30211 74 C 3 dxz Ryd( 3d) 0.00026 1.48065 75 C 3 dxz Ryd( 4d) 0.00025 3.48409 76 C 3 dyz Ryd( 3d) 0.00009 1.38511 77 C 3 dyz Ryd( 4d) 0.00010 3.24146 78 C 3 dx2y2 Ryd( 3d) 0.00136 1.55488 79 C 3 dx2y2 Ryd( 4d) 0.00011 3.38469 80 C 3 dz2 Ryd( 3d) 0.00297 1.67632 81 C 3 dz2 Ryd( 4d) 0.00009 3.53742 82 H 4 s Val( 1s) 0.79485 0.06163 83 H 4 s Ryd( 2s) 0.00111 0.43396 84 H 4 s Ryd( 3s) 0.00005 2.38314 85 H 4 px Ryd( 2p) 0.00015 2.19609 86 H 4 py Ryd( 2p) 0.00014 2.00413 87 H 4 pz Ryd( 2p) 0.00046 2.33848 88 H 5 s Val( 1s) 0.79485 0.06163 89 H 5 s Ryd( 2s) 0.00111 0.43396 90 H 5 s Ryd( 3s) 0.00005 2.38314 91 H 5 px Ryd( 2p) 0.00015 2.19609 92 H 5 py Ryd( 2p) 0.00014 2.00413 93 H 5 pz Ryd( 2p) 0.00046 2.33848 94 H 6 s Val( 1s) 0.79485 0.06163 95 H 6 s Ryd( 2s) 0.00111 0.43396 96 H 6 s Ryd( 3s) 0.00005 2.38314 97 H 6 px Ryd( 2p) 0.00015 2.19609 98 H 6 py Ryd( 2p) 0.00014 2.00413 99 H 6 pz Ryd( 2p) 0.00046 2.33848 100 H 7 s Val( 1s) 0.79485 0.06163 101 H 7 s Ryd( 2s) 0.00111 0.43396 102 H 7 s Ryd( 3s) 0.00005 2.38314 103 H 7 px Ryd( 2p) 0.00015 2.19609 104 H 7 py Ryd( 2p) 0.00014 2.00413 105 H 7 pz Ryd( 2p) 0.00046 2.33848 106 H 8 s Val( 1s) 0.79485 0.06163 107 H 8 s Ryd( 2s) 0.00111 0.43396 108 H 8 s Ryd( 3s) 0.00005 2.38314 109 H 8 px Ryd( 2p) 0.00013 1.90814 110 H 8 py Ryd( 2p) 0.00015 2.29207 111 H 8 pz Ryd( 2p) 0.00046 2.33848 112 H 9 s Val( 1s) 0.79485 0.06163 113 H 9 s Ryd( 2s) 0.00111 0.43396 114 H 9 s Ryd( 3s) 0.00005 2.38314 115 H 9 px Ryd( 2p) 0.00013 1.90814 116 H 9 py Ryd( 2p) 0.00015 2.29207 117 H 9 pz Ryd( 2p) 0.00046 2.33848 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.40648 1.99999 4.39141 0.01509 6.40648 C 2 -0.40648 1.99999 4.39141 0.01509 6.40648 C 3 -0.40648 1.99999 4.39141 0.01509 6.40648 H 4 0.20324 0.00000 0.79485 0.00191 0.79676 H 5 0.20324 0.00000 0.79485 0.00191 0.79676 H 6 0.20324 0.00000 0.79485 0.00191 0.79676 H 7 0.20324 0.00000 0.79485 0.00191 0.79676 H 8 0.20324 0.00000 0.79485 0.00191 0.79676 H 9 0.20324 0.00000 0.79485 0.00191 0.79676 ==================================================================== * Total * 0.00000 5.99996 17.94331 0.05674 24.00000 Natural Population --------------------------------------------------------- Core 5.99996 ( 99.9993% of 6) Valence 17.94331 ( 99.6850% of 18) Natural Minimal Basis 23.94326 ( 99.7636% of 24) Natural Rydberg Basis 0.05674 ( 0.2364% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.02)2p( 3.37)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.02)2p( 3.37)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.02)2p( 3.37)3p( 0.01)3d( 0.01) H 4 1s( 0.79) H 5 1s( 0.79) H 6 1s( 0.79) H 7 1s( 0.79) H 8 1s( 0.79) H 9 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 23.83040 0.16960 3 9 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99996 ( 99.999% of 6) Valence Lewis 17.83044 ( 99.058% of 18) ================== ============================= Total Lewis 23.83040 ( 99.293% of 24) ----------------------------------------------------- Valence non-Lewis 0.14027 ( 0.584% of 24) Rydberg non-Lewis 0.02934 ( 0.122% of 24) ================== ============================= Total non-Lewis 0.16960 ( 0.707% of 24) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.96633) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 -0.7067 -0.0027 0.0078 0.0002 -0.5234 0.0075 -0.0057 0.0006 0.0000 0.0000 0.0000 0.0000 0.0207 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0282 0.0108 -0.0277 0.0015 ( 50.00%) 0.7071* C 2 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 0.0999 -0.0078 0.0089 -0.0005 0.8737 -0.0014 -0.0039 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0348 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0106 -0.0277 0.0015 5. (1.96633) BD ( 1) C 1- C 3 ( 50.00%) 0.7071* C 1 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 0.7067 0.0027 -0.0078 -0.0002 -0.5234 0.0075 -0.0057 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0282 0.0108 -0.0277 0.0015 ( 50.00%) 0.7071* C 3 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 -0.0999 0.0078 -0.0089 0.0005 0.8737 -0.0014 -0.0039 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0106 -0.0277 0.0015 6. (1.98858) BD ( 1) C 1- H 8 ( 60.37%) 0.7770* C 1 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 0.5244 0.0103 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.4734 0.0135 -0.0017 0.0009 -0.7068 0.0136 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0088 -0.0058 0.0001 0.0228 0.0013 ( 39.63%) 0.6295* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0013 -0.0003 0.0000 -0.0133 0.0211 7. (1.98858) BD ( 1) C 1- H 9 ( 60.37%) 0.7770* C 1 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 0.5244 0.0103 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.4734 0.0135 -0.0017 0.0009 0.7068 -0.0136 0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0117 0.0088 -0.0058 0.0001 0.0228 0.0013 ( 39.63%) 0.6295* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0013 -0.0003 0.0000 -0.0133 -0.0211 8. (1.96633) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 0.8066 -0.0052 0.0010 -0.0006 -0.3504 -0.0061 0.0096 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0140 -0.0124 0.0000 0.0000 0.0000 0.0000 0.0321 -0.0001 -0.0277 0.0015 ( 50.00%) 0.7071* C 3 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 -0.8066 0.0052 -0.0010 0.0006 -0.3504 -0.0061 0.0096 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0124 0.0000 0.0000 0.0000 0.0000 0.0321 -0.0001 -0.0277 0.0015 9. (1.98858) BD ( 1) C 2- H 6 ( 60.37%) 0.7770* C 2 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 0.5244 0.0103 -0.0012 -0.0001 -0.4100 -0.0117 0.0015 -0.0008 -0.2367 -0.0068 0.0009 -0.0005 0.7068 -0.0136 0.0041 -0.0001 0.0051 -0.0001 -0.0102 -0.0077 -0.0059 -0.0044 0.0029 0.0000 0.0228 0.0013 ( 39.63%) 0.6295* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0013 -0.0003 0.0115 0.0066 -0.0211 10. (1.98858) BD ( 1) C 2- H 7 ( 60.37%) 0.7770* C 2 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 0.5244 0.0103 -0.0012 -0.0001 -0.4100 -0.0117 0.0015 -0.0008 -0.2367 -0.0068 0.0009 -0.0005 -0.7068 0.0136 -0.0041 0.0001 0.0051 -0.0001 0.0102 0.0077 0.0059 0.0044 0.0029 0.0000 0.0228 0.0013 ( 39.63%) 0.6295* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0013 -0.0003 0.0115 0.0066 0.0211 11. (1.98858) BD ( 1) C 3- H 4 ( 60.37%) 0.7770* C 3 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 0.5244 0.0103 -0.0012 -0.0001 0.4100 0.0117 -0.0015 0.0008 -0.2367 -0.0068 0.0009 -0.0005 0.7068 -0.0136 0.0041 -0.0001 -0.0051 0.0001 0.0102 0.0077 -0.0059 -0.0044 0.0029 0.0000 0.0228 0.0013 ( 39.63%) 0.6295* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0013 -0.0003 -0.0115 0.0066 -0.0211 12. (1.98858) BD ( 1) C 3- H 5 ( 60.37%) 0.7770* C 3 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 0.5244 0.0103 -0.0012 -0.0001 0.4100 0.0117 -0.0015 0.0008 -0.2367 -0.0068 0.0009 -0.0005 -0.7068 0.0136 -0.0041 0.0001 -0.0051 0.0001 -0.0102 -0.0077 0.0059 0.0044 0.0029 0.0000 0.0228 0.0013 ( 39.63%) 0.6295* H 5 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0013 -0.0003 -0.0115 0.0066 0.0211 ---------------- non-Lewis ---------------------------------------------------- 13. (0.02261) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 -0.7067 -0.0027 0.0078 0.0002 -0.5234 0.0075 -0.0057 0.0006 0.0000 0.0000 0.0000 0.0000 0.0207 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0282 0.0108 -0.0277 0.0015 ( 50.00%) -0.7071* C 2 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 0.0999 -0.0078 0.0089 -0.0005 0.8737 -0.0014 -0.0039 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0348 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0106 -0.0277 0.0015 14. (0.02261) BD*( 1) C 1- C 3 ( 50.00%) 0.7071* C 1 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 0.7067 0.0027 -0.0078 -0.0002 -0.5234 0.0075 -0.0057 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0282 0.0108 -0.0277 0.0015 ( 50.00%) -0.7071* C 3 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 -0.0999 0.0078 -0.0089 0.0005 0.8737 -0.0014 -0.0039 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0063 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.0106 -0.0277 0.0015 15. (0.01207) BD*( 1) C 1- H 8 ( 39.63%) 0.6295* C 1 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 -0.5244 -0.0103 0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4734 -0.0135 0.0017 -0.0009 0.7068 -0.0136 0.0041 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0117 0.0088 0.0058 -0.0001 -0.0228 -0.0013 ( 60.37%) -0.7770* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0013 0.0003 0.0000 0.0133 -0.0211 16. (0.01207) BD*( 1) C 1- H 9 ( 39.63%) 0.6295* C 1 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 -0.5244 -0.0103 0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4734 -0.0135 0.0017 -0.0009 -0.7068 0.0136 -0.0041 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0088 0.0058 -0.0001 -0.0228 -0.0013 ( 60.37%) -0.7770* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0013 0.0003 0.0000 0.0133 0.0211 17. (0.02261) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 0.8066 -0.0052 0.0010 -0.0006 -0.3504 -0.0061 0.0096 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0140 -0.0124 0.0000 0.0000 0.0000 0.0000 0.0321 -0.0001 -0.0277 0.0015 ( 50.00%) -0.7071* C 3 s( 22.43%)p 3.45( 77.35%)d 0.01( 0.21%) 0.0000 0.4734 -0.0126 0.0032 0.0001 -0.8066 0.0052 -0.0010 0.0006 -0.3504 -0.0061 0.0096 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0124 0.0000 0.0000 0.0000 0.0000 0.0321 -0.0001 -0.0277 0.0015 18. (0.01207) BD*( 1) C 2- H 6 ( 39.63%) 0.6295* C 2 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 -0.5244 -0.0103 0.0012 0.0001 0.4100 0.0117 -0.0015 0.0008 0.2367 0.0068 -0.0009 0.0005 -0.7068 0.0136 -0.0041 0.0001 -0.0051 0.0001 0.0102 0.0077 0.0059 0.0044 -0.0029 0.0000 -0.0228 -0.0013 ( 60.37%) -0.7770* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0013 0.0003 -0.0115 -0.0066 0.0211 19. (0.01207) BD*( 1) C 2- H 7 ( 39.63%) 0.6295* C 2 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 -0.5244 -0.0103 0.0012 0.0001 0.4100 0.0117 -0.0015 0.0008 0.2367 0.0068 -0.0009 0.0005 0.7068 -0.0136 0.0041 -0.0001 -0.0051 0.0001 -0.0102 -0.0077 -0.0059 -0.0044 -0.0029 0.0000 -0.0228 -0.0013 ( 60.37%) -0.7770* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0013 0.0003 -0.0115 -0.0066 -0.0211 20. (0.01207) BD*( 1) C 3- H 4 ( 39.63%) 0.6295* C 3 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 -0.5244 -0.0103 0.0012 0.0001 -0.4100 -0.0117 0.0015 -0.0008 0.2367 0.0068 -0.0009 0.0005 -0.7068 0.0136 -0.0041 0.0001 0.0051 -0.0001 -0.0102 -0.0077 0.0059 0.0044 -0.0029 0.0000 -0.0228 -0.0013 ( 60.37%) -0.7770* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0013 0.0003 0.0115 -0.0066 0.0211 21. (0.01207) BD*( 1) C 3- H 5 ( 39.63%) 0.6295* C 3 s( 27.51%)p 2.63( 72.41%)d 0.00( 0.08%) 0.0000 -0.5244 -0.0103 0.0012 0.0001 -0.4100 -0.0117 0.0015 -0.0008 0.2367 0.0068 -0.0009 0.0005 0.7068 -0.0136 0.0041 -0.0001 0.0051 -0.0001 0.0102 0.0077 -0.0059 -0.0044 -0.0029 0.0000 -0.0228 -0.0013 ( 60.37%) -0.7770* H 5 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0013 0.0003 0.0115 -0.0066 -0.0211 22. (0.00422) RY ( 1) C 1 s( 20.72%)p 2.92( 60.51%)d 0.91( 18.77%) 0.0000 -0.0031 0.4544 0.0269 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0318 0.7672 0.0870 -0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3660 0.0750 0.1828 -0.1213 23. (0.00199) RY ( 2) C 1 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 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 0.0241 0.9390 -0.0652 0.1225 0.0000 0.0000 0.0000 0.0000 -0.1251 -0.2879 0.0000 0.0000 0.0000 0.0000 24. (0.00036) RY ( 3) C 1 s( 0.00%)p 1.00( 84.06%)d 0.19( 15.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 0.6505 0.6243 0.1662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3908 -0.0816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00036) RY ( 4) C 1 s( 43.18%)p 1.08( 46.75%)d 0.23( 10.07%) 0.0000 0.0140 0.1285 0.6442 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.2993 0.6057 0.1048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1557 0.1451 0.0867 -0.2189 26. (0.00004) RY ( 5) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY ( 6) C 1 s( 15.86%)p 0.39( 6.14%)d 4.92( 77.99%) 28. (0.00000) RY ( 7) C 1 s( 1.21%)p72.45( 87.42%)d 9.43( 11.38%) 29. (0.00000) RY ( 8) C 1 s( 0.04%)p99.99( 9.99%)d99.99( 89.97%) 30. (0.00000) RY ( 9) C 1 s( 0.16%)p99.99( 43.58%)d99.99( 56.26%) 31. (0.00000) RY (10) C 1 s( 0.01%)p 1.00( 4.79%)d19.88( 95.21%) 32. (0.00000) RY (11) C 1 s( 0.15%)p99.99( 61.34%)d99.99( 38.51%) 33. (0.00000) RY (12) C 1 s( 0.17%)p76.90( 13.31%)d99.99( 86.52%) 34. (0.00000) RY (13) C 1 s( 11.03%)p 6.41( 70.73%)d 1.65( 18.24%) 35. (0.00000) RY (14) C 1 s( 27.08%)p 1.94( 52.63%)d 0.75( 20.30%) 36. (0.00000) RY (15) C 1 s( 74.82%)p 0.25( 18.66%)d 0.09( 6.51%) 37. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 29.93%)d 2.34( 70.07%) 38. (0.00000) RY (17) C 1 s( 25.62%)p 2.01( 51.49%)d 0.89( 22.89%) 39. (0.00000) RY (18) C 1 s( 40.62%)p 0.44( 17.99%)d 1.02( 41.40%) 40. (0.00000) RY (19) C 1 s( 24.88%)p 0.36( 9.00%)d 2.66( 66.12%) 41. (0.00000) RY (20) C 1 s( 5.40%)p 6.44( 34.80%)d11.06( 59.79%) 42. (0.00000) RY (21) C 1 s( 8.78%)p 7.75( 68.06%)d 2.64( 23.15%) 43. (0.00000) RY (22) C 1 s( 0.37%)p99.99( 39.15%)d99.99( 60.48%) 44. (0.00422) RY ( 1) C 2 s( 20.72%)p 2.92( 60.51%)d 0.91( 18.77%) 0.0000 -0.0031 0.4544 0.0269 0.0031 0.0276 -0.6644 -0.0754 0.0769 0.0159 -0.3836 -0.0435 0.0444 0.0000 0.0000 0.0000 0.0000 -0.3169 -0.0650 0.0000 0.0000 0.0000 0.0000 -0.1830 -0.0375 0.1828 -0.1213 45. (0.00199) RY ( 2) C 2 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 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 0.0241 0.9390 -0.0652 0.1225 0.0000 0.0000 0.1083 0.2493 0.0625 0.1439 0.0000 0.0000 0.0000 0.0000 46. (0.00036) RY ( 3) C 2 s( 0.00%)p 1.00( 84.06%)d 0.19( 15.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 -0.3253 -0.3121 -0.0831 -0.0067 0.5634 0.5407 0.1439 0.0000 0.0000 0.0000 0.0000 0.1954 0.0408 0.0000 0.0000 0.0000 0.0000 -0.3385 -0.0707 0.0000 0.0000 47. (0.00036) RY ( 4) C 2 s( 43.18%)p 1.08( 46.75%)d 0.23( 10.07%) 0.0000 0.0140 0.1285 0.6442 -0.0038 0.0068 0.2592 -0.5246 -0.0907 0.0039 0.1496 -0.3029 -0.0524 0.0000 0.0000 0.0000 0.0000 -0.1348 -0.1257 0.0000 0.0000 0.0000 0.0000 -0.0778 -0.0726 0.0867 -0.2189 48. (0.00004) RY ( 5) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY ( 6) C 2 s( 15.86%)p 0.39( 6.14%)d 4.92( 77.99%) 50. (0.00000) RY ( 7) C 2 s( 0.23%)p99.99( 65.74%)d99.99( 34.03%) 51. (0.00000) RY ( 8) C 2 s( 1.86%)p21.06( 39.24%)d31.61( 58.90%) 52. (0.00000) RY ( 9) C 2 s( 0.23%)p99.99( 45.24%)d99.99( 54.53%) 53. (0.00000) RY (10) C 2 s( 1.28%)p 8.27( 10.57%)d68.93( 88.15%) 54. (0.00000) RY (11) C 2 s( 0.00%)p 1.00( 28.61%)d 2.50( 71.39%) 55. (0.00000) RY (12) C 2 s( 5.56%)p14.50( 80.66%)d 2.48( 13.78%) 56. (0.00000) RY (13) C 2 s( 24.10%)p 0.46( 11.11%)d 2.69( 64.79%) 57. (0.00000) RY (14) C 2 s( 20.64%)p 1.30( 26.73%)d 2.55( 52.63%) 58. (0.00000) RY (15) C 2 s( 81.46%)p 0.22( 18.25%)d 0.00( 0.30%) 59. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 29.93%)d 2.34( 70.07%) 60. (0.00000) RY (17) C 2 s( 25.62%)p 2.01( 51.49%)d 0.89( 22.89%) 61. (0.00000) RY (18) C 2 s( 43.28%)p 0.53( 22.83%)d 0.78( 33.89%) 62. (0.00000) RY (19) C 2 s( 6.37%)p 9.01( 57.47%)d 5.67( 36.16%) 63. (0.00000) RY (20) C 2 s( 2.00%)p41.60( 83.10%)d 7.46( 14.91%) 64. (0.00000) RY (21) C 2 s( 7.69%)p 4.00( 30.74%)d 8.01( 61.57%) 65. (0.00000) RY (22) C 2 s( 0.03%)p99.99( 11.18%)d99.99( 88.79%) 66. (0.00422) RY ( 1) C 3 s( 20.72%)p 2.92( 60.51%)d 0.91( 18.77%) 0.0000 -0.0031 0.4544 0.0269 0.0031 -0.0276 0.6644 0.0754 -0.0769 0.0159 -0.3836 -0.0435 0.0444 0.0000 0.0000 0.0000 0.0000 0.3169 0.0650 0.0000 0.0000 0.0000 0.0000 -0.1830 -0.0375 0.1828 -0.1213 67. (0.00199) RY ( 2) C 3 s( 0.00%)p 1.00( 90.15%)d 0.11( 9.85%) 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 0.0241 0.9390 -0.0652 0.1225 0.0000 0.0000 -0.1083 -0.2493 0.0625 0.1439 0.0000 0.0000 0.0000 0.0000 68. (0.00036) RY ( 3) C 3 s( 0.00%)p 1.00( 84.06%)d 0.19( 15.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.3253 0.3121 0.0831 -0.0067 0.5634 0.5407 0.1439 0.0000 0.0000 0.0000 0.0000 -0.1954 -0.0408 0.0000 0.0000 0.0000 0.0000 -0.3385 -0.0707 0.0000 0.0000 69. (0.00036) RY ( 4) C 3 s( 43.18%)p 1.08( 46.75%)d 0.23( 10.07%) 0.0000 0.0140 0.1285 0.6442 -0.0038 -0.0068 -0.2592 0.5246 0.0907 0.0039 0.1496 -0.3029 -0.0524 0.0000 0.0000 0.0000 0.0000 0.1348 0.1257 0.0000 0.0000 0.0000 0.0000 -0.0778 -0.0726 0.0867 -0.2189 70. (0.00004) RY ( 5) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00000) RY ( 6) C 3 s( 15.86%)p 0.39( 6.14%)d 4.92( 77.99%) 72. (0.00000) RY ( 7) C 3 s( 0.68%)p27.58( 18.74%)d99.99( 80.58%) 73. (0.00000) RY ( 8) C 3 s( 3.10%)p 4.06( 12.58%)d27.18( 84.32%) 74. (0.00000) RY ( 9) C 3 s( 1.02%)p10.92( 11.12%)d86.24( 87.86%) 75. (0.00000) RY (10) C 3 s( 0.45%)p26.72( 12.08%)d99.99( 87.47%) 76. (0.00000) RY (11) C 3 s( 4.24%)p 6.20( 26.25%)d16.41( 69.52%) 77. (0.00000) RY (12) C 3 s( 0.63%)p89.17( 56.02%)d69.02( 43.35%) 78. (0.00000) RY (13) C 3 s( 1.05%)p86.20( 90.82%)d 7.71( 8.12%) 79. (0.00000) RY (14) C 3 s( 17.90%)p 2.94( 52.68%)d 1.64( 29.42%) 80. (0.00000) RY (15) C 3 s( 80.29%)p 0.23( 18.81%)d 0.01( 0.90%) 81. (0.00000) RY (16) C 3 s( 0.00%)p 1.00( 29.93%)d 2.34( 70.07%) 82. (0.00000) RY (17) C 3 s( 25.62%)p 2.01( 51.49%)d 0.89( 22.89%) 83. (0.00000) RY (18) C 3 s( 40.40%)p 0.54( 21.75%)d 0.94( 37.85%) 84. (0.00000) RY (19) C 3 s( 42.13%)p 0.95( 40.00%)d 0.42( 17.87%) 85. (0.00000) RY (20) C 3 s( 1.84%)p30.76( 56.59%)d22.59( 41.57%) 86. (0.00000) RY (21) C 3 s( 0.62%)p99.99( 63.28%)d57.88( 36.09%) 87. (0.00000) RY (22) C 3 s( 0.37%)p99.99( 50.71%)d99.99( 48.92%) 88. (0.00114) RY ( 1) H 4 s( 97.25%)p 0.03( 2.75%) 0.0053 0.9861 -0.0024 0.1001 -0.0578 0.1188 89. (0.00013) RY ( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 90. (0.00010) RY ( 3) H 4 s( 33.69%)p 1.97( 66.31%) 91. (0.00003) RY ( 4) H 4 s( 67.09%)p 0.49( 32.91%) 92. (0.00000) RY ( 5) H 4 s( 2.03%)p48.28( 97.97%) 93. (0.00114) RY ( 1) H 5 s( 97.25%)p 0.03( 2.75%) 0.0053 0.9861 -0.0024 0.1001 -0.0578 -0.1188 94. (0.00013) RY ( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 95. (0.00010) RY ( 3) H 5 s( 33.69%)p 1.97( 66.31%) 96. (0.00003) RY ( 4) H 5 s( 67.09%)p 0.49( 32.91%) 97. (0.00000) RY ( 5) H 5 s( 2.03%)p48.28( 97.97%) 98. (0.00114) RY ( 1) H 6 s( 97.25%)p 0.03( 2.75%) 0.0053 0.9861 -0.0024 -0.1001 -0.0578 0.1188 99. (0.00013) RY ( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 100. (0.00010) RY ( 3) H 6 s( 33.69%)p 1.97( 66.31%) 101. (0.00003) RY ( 4) H 6 s( 67.09%)p 0.49( 32.91%) 102. (0.00000) RY ( 5) H 6 s( 2.03%)p48.28( 97.97%) 103. (0.00114) RY ( 1) H 7 s( 97.25%)p 0.03( 2.75%) 0.0053 0.9861 -0.0024 -0.1001 -0.0578 -0.1188 104. (0.00013) RY ( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 105. (0.00010) RY ( 3) H 7 s( 33.69%)p 1.97( 66.31%) 106. (0.00003) RY ( 4) H 7 s( 67.09%)p 0.49( 32.91%) 107. (0.00000) RY ( 5) H 7 s( 2.03%)p48.28( 97.97%) 108. (0.00114) RY ( 1) H 8 s( 97.25%)p 0.03( 2.75%) 0.0053 0.9861 -0.0024 0.0000 0.1156 -0.1188 109. (0.00013) RY ( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 110. (0.00010) RY ( 3) H 8 s( 33.69%)p 1.97( 66.31%) 111. (0.00003) RY ( 4) H 8 s( 67.09%)p 0.49( 32.91%) 112. (0.00000) RY ( 5) H 8 s( 2.03%)p48.28( 97.97%) 113. (0.00114) RY ( 1) H 9 s( 97.25%)p 0.03( 2.75%) 0.0053 0.9861 -0.0024 0.0000 0.1156 0.1188 114. (0.00013) RY ( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 115. (0.00010) RY ( 3) H 9 s( 33.69%)p 1.97( 66.31%) 116. (0.00003) RY ( 4) H 9 s( 67.09%)p 0.49( 32.91%) 117. (0.00000) RY ( 5) H 9 s( 2.03%)p48.28( 97.97%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. BD ( 1) C 1- C 2 90.0 240.0 90.0 220.4 19.6 90.0 79.6 19.6 5. BD ( 1) C 1- C 3 90.0 300.0 90.0 319.6 19.6 90.0 100.4 19.6 8. BD ( 1) C 2- C 3 90.0 0.0 90.0 340.4 19.6 90.0 199.6 19.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. BD ( 1) C 1- C 2 14. BD*( 1) C 1- C 3 5.68 0.81 0.061 4. BD ( 1) C 1- C 2 17. BD*( 1) C 2- C 3 5.68 0.81 0.061 4. BD ( 1) C 1- C 2 20. BD*( 1) C 3- H 4 2.06 0.89 0.038 4. BD ( 1) C 1- C 2 21. BD*( 1) C 3- H 5 2.06 0.89 0.038 4. BD ( 1) C 1- C 2 66. RY ( 1) C 3 2.75 1.63 0.060 5. BD ( 1) C 1- C 3 13. BD*( 1) C 1- C 2 5.68 0.81 0.061 5. BD ( 1) C 1- C 3 17. BD*( 1) C 2- C 3 5.68 0.81 0.061 5. BD ( 1) C 1- C 3 18. BD*( 1) C 2- H 6 2.06 0.89 0.038 5. BD ( 1) C 1- C 3 19. BD*( 1) C 2- H 7 2.06 0.89 0.038 5. BD ( 1) C 1- C 3 44. RY ( 1) C 2 2.75 1.63 0.060 6. BD ( 1) C 1- H 8 18. BD*( 1) C 2- H 6 1.12 0.90 0.028 6. BD ( 1) C 1- H 8 19. BD*( 1) C 2- H 7 0.67 0.90 0.022 6. BD ( 1) C 1- H 8 20. BD*( 1) C 3- H 4 1.12 0.90 0.028 6. BD ( 1) C 1- H 8 21. BD*( 1) C 3- H 5 0.67 0.90 0.022 7. BD ( 1) C 1- H 9 18. BD*( 1) C 2- H 6 0.67 0.90 0.022 7. BD ( 1) C 1- H 9 19. BD*( 1) C 2- H 7 1.12 0.90 0.028 7. BD ( 1) C 1- H 9 20. BD*( 1) C 3- H 4 0.67 0.90 0.022 7. BD ( 1) C 1- H 9 21. BD*( 1) C 3- H 5 1.12 0.90 0.028 8. BD ( 1) C 2- C 3 13. BD*( 1) C 1- C 2 5.68 0.81 0.061 8. BD ( 1) C 2- C 3 14. BD*( 1) C 1- C 3 5.68 0.81 0.061 8. BD ( 1) C 2- C 3 15. BD*( 1) C 1- H 8 2.06 0.89 0.038 8. BD ( 1) C 2- C 3 16. BD*( 1) C 1- H 9 2.06 0.89 0.038 8. BD ( 1) C 2- C 3 22. RY ( 1) C 1 2.75 1.63 0.060 9. BD ( 1) C 2- H 6 15. BD*( 1) C 1- H 8 1.12 0.90 0.028 9. BD ( 1) C 2- H 6 16. BD*( 1) C 1- H 9 0.67 0.90 0.022 9. BD ( 1) C 2- H 6 20. BD*( 1) C 3- H 4 0.67 0.90 0.022 9. BD ( 1) C 2- H 6 21. BD*( 1) C 3- H 5 1.12 0.90 0.028 10. BD ( 1) C 2- H 7 15. BD*( 1) C 1- H 8 0.67 0.90 0.022 10. BD ( 1) C 2- H 7 16. BD*( 1) C 1- H 9 1.12 0.90 0.028 10. BD ( 1) C 2- H 7 20. BD*( 1) C 3- H 4 1.12 0.90 0.028 10. BD ( 1) C 2- H 7 21. BD*( 1) C 3- H 5 0.67 0.90 0.022 11. BD ( 1) C 3- H 4 15. BD*( 1) C 1- H 8 1.12 0.90 0.028 11. BD ( 1) C 3- H 4 16. BD*( 1) C 1- H 9 0.67 0.90 0.022 11. BD ( 1) C 3- H 4 18. BD*( 1) C 2- H 6 0.67 0.90 0.022 11. BD ( 1) C 3- H 4 19. BD*( 1) C 2- H 7 1.12 0.90 0.028 12. BD ( 1) C 3- H 5 15. BD*( 1) C 1- H 8 0.67 0.90 0.022 12. BD ( 1) C 3- H 5 16. BD*( 1) C 1- H 9 1.12 0.90 0.028 12. BD ( 1) C 3- H 5 18. BD*( 1) C 2- H 6 1.12 0.90 0.028 12. BD ( 1) C 3- H 5 19. BD*( 1) C 2- H 7 0.67 0.90 0.022 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.16947 2. CR ( 1) C 2 1.99999 -10.16947 3. CR ( 1) C 3 1.99999 -10.16947 4. BD ( 1) C 1- C 2 1.96633 -0.47066 14(g),17(g),66(v),20(v) 21(v) 5. BD ( 1) C 1- C 3 1.96633 -0.47066 13(g),17(g),44(v),18(v) 19(v) 6. BD ( 1) C 1- H 8 1.98858 -0.47637 18(v),20(v),19(v),21(v) 7. BD ( 1) C 1- H 9 1.98858 -0.47637 19(v),21(v),18(v),20(v) 8. BD ( 1) C 2- C 3 1.96633 -0.47066 13(g),14(g),22(v),15(v) 16(v) 9. BD ( 1) C 2- H 6 1.98858 -0.47637 15(v),21(v),16(v),20(v) 10. BD ( 1) C 2- H 7 1.98858 -0.47637 16(v),20(v),15(v),21(v) 11. BD ( 1) C 3- H 4 1.98858 -0.47637 15(v),19(v),16(v),18(v) 12. BD ( 1) C 3- H 5 1.98858 -0.47637 16(v),18(v),15(v),19(v) ------ non-Lewis ---------------------------------- 13. BD*( 1) C 1- C 2 0.02261 0.34103 14. BD*( 1) C 1- C 3 0.02261 0.34103 15. BD*( 1) C 1- H 8 0.01207 0.42322 16. BD*( 1) C 1- H 9 0.01207 0.42322 17. BD*( 1) C 2- C 3 0.02261 0.34103 18. BD*( 1) C 2- H 6 0.01207 0.42322 19. BD*( 1) C 2- H 7 0.01207 0.42322 20. BD*( 1) C 3- H 4 0.01207 0.42322 21. BD*( 1) C 3- H 5 0.01207 0.42322 22. RY ( 1) C 1 0.00422 1.16090 23. RY ( 2) C 1 0.00199 0.97800 24. RY ( 3) C 1 0.00036 1.02111 25. RY ( 4) C 1 0.00036 3.23305 26. RY ( 5) C 1 0.00004 3.37407 27. RY ( 6) C 1 0.00000 2.12962 28. RY ( 7) C 1 0.00000 2.10187 29. RY ( 8) C 1 0.00000 3.10361 30. RY ( 9) C 1 0.00000 2.69154 31. RY (10) C 1 0.00000 1.23304 32. RY (11) C 1 0.00000 2.59422 33. RY (12) C 1 0.00000 3.08389 34. RY (13) C 1 0.00000 1.53644 35. RY (14) C 1 0.00000 3.87601 36. RY (15) C 1 0.00000 3.89659 37. RY (16) C 1 0.00000 1.23429 38. RY (17) C 1 0.00000 8.14536 39. RY (18) C 1 0.00000 6.41429 40. RY (19) C 1 0.00000 2.92268 41. RY (20) C 1 0.00000 1.95886 42. RY (21) C 1 0.00000 2.62056 43. RY (22) C 1 0.00000 2.04476 44. RY ( 1) C 2 0.00422 1.16090 45. RY ( 2) C 2 0.00199 0.97800 46. RY ( 3) C 2 0.00036 1.02111 47. RY ( 4) C 2 0.00036 3.23305 48. RY ( 5) C 2 0.00004 3.37407 49. RY ( 6) C 2 0.00000 2.12962 50. RY ( 7) C 2 0.00000 1.98974 51. RY ( 8) C 2 0.00000 1.83011 52. RY ( 9) C 2 0.00000 2.27760 53. RY (10) C 2 0.00000 3.35425 54. RY (11) C 2 0.00000 3.23483 55. RY (12) C 2 0.00000 2.32838 56. RY (13) C 2 0.00000 2.29412 57. RY (14) C 2 0.00000 3.85751 58. RY (15) C 2 0.00000 4.20849 59. RY (16) C 2 0.00000 1.23429 60. RY (17) C 2 0.00000 8.14537 61. RY (18) C 2 0.00000 7.46005 62. RY (19) C 2 0.00000 1.34580 63. RY (20) C 2 0.00000 2.11301 64. RY (21) C 2 0.00000 1.65545 65. RY (22) C 2 0.00000 2.12901 66. RY ( 1) C 3 0.00422 1.16090 67. RY ( 2) C 3 0.00199 0.97800 68. RY ( 3) C 3 0.00036 1.02111 69. RY ( 4) C 3 0.00036 3.23305 70. RY ( 5) C 3 0.00004 3.37407 71. RY ( 6) C 3 0.00000 2.12962 72. RY ( 7) C 3 0.00000 1.92197 73. RY ( 8) C 3 0.00000 2.86640 74. RY ( 9) C 3 0.00000 2.44743 75. RY (10) C 3 0.00000 2.98322 76. RY (11) C 3 0.00000 2.53200 77. RY (12) C 3 0.00000 2.55429 78. RY (13) C 3 0.00000 1.07920 79. RY (14) C 3 0.00000 1.66881 80. RY (15) C 3 0.00000 3.89729 81. RY (16) C 3 0.00000 1.23429 82. RY (17) C 3 0.00000 8.14536 83. RY (18) C 3 0.00000 7.92274 84. RY (19) C 3 0.00000 2.64151 85. RY (20) C 3 0.00000 2.27530 86. RY (21) C 3 0.00000 2.81382 87. RY (22) C 3 0.00000 2.47439 88. RY ( 1) H 4 0.00114 0.50406 89. RY ( 2) H 4 0.00013 1.90814 90. RY ( 3) H 4 0.00010 2.36921 91. RY ( 4) H 4 0.00003 2.21836 92. RY ( 5) H 4 0.00000 2.35498 93. RY ( 1) H 5 0.00114 0.50406 94. RY ( 2) H 5 0.00013 1.90814 95. RY ( 3) H 5 0.00010 2.36921 96. RY ( 4) H 5 0.00003 2.21836 97. RY ( 5) H 5 0.00000 2.35498 98. RY ( 1) H 6 0.00114 0.50406 99. RY ( 2) H 6 0.00013 1.90814 100. RY ( 3) H 6 0.00010 2.36921 101. RY ( 4) H 6 0.00003 2.21836 102. RY ( 5) H 6 0.00000 2.35498 103. RY ( 1) H 7 0.00114 0.50406 104. RY ( 2) H 7 0.00013 1.90814 105. RY ( 3) H 7 0.00010 2.36921 106. RY ( 4) H 7 0.00003 2.21836 107. RY ( 5) H 7 0.00000 2.35498 108. RY ( 1) H 8 0.00114 0.50406 109. RY ( 2) H 8 0.00013 1.90814 110. RY ( 3) H 8 0.00010 2.36921 111. RY ( 4) H 8 0.00003 2.21836 112. RY ( 5) H 8 0.00000 2.35498 113. RY ( 1) H 9 0.00114 0.50406 114. RY ( 2) H 9 0.00013 1.90814 115. RY ( 3) H 9 0.00010 2.36921 116. RY ( 4) H 9 0.00003 2.21836 117. RY ( 5) H 9 0.00000 2.35498 ------------------------------- Total Lewis 23.83040 ( 99.2933%) Valence non-Lewis 0.14027 ( 0.5844%) Rydberg non-Lewis 0.02934 ( 0.1222%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 3 S 1 8 S 1 9 S 2 3 S 2 6 S 2 7 S 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: unlimited Number of OMP threads: 16 OMP stack size/thread: 256M (49M estimated demand) D3h symmetry, 12 symmetry operator(s), 12 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION CULL E2 SYM dbmax dbrms ---------------------------------------------------------------------------------- 1 1/1 0.03808398 1 1 0 0 27 0 1.000 1.000 2 16/28 0.03358126 16 27 0 0 0 0 0.038 0.033 QPNRT(16/28): D(0)=0.03808398; D(w)=0.03358126; dbmax=0.038; dbrms=0.033 Timing(sec): search=0.94; Gram matrix=0.53; minimize=0.00; other=0.45 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 1 0 0 0 0 1 1 2. C 1 0 1 0 0 1 1 0 0 3. C 1 1 0 1 1 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 0 7. H 0 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 70.72 2 5.99 ( C 1- C 2), ( C 1- C 3), C 2- C 3, C 1 3 5.99 ( C 1- C 2), C 1- C 3, ( C 2- C 3), C 2 4 5.99 C 1- C 2, ( C 1- C 3), ( C 2- C 3), C 3 5 0.94 C 1- C 2, ( C 1- H 8), ( C 2- H 6), H 6 6 0.94 C 1- C 3, ( C 1- H 8), ( C 3- H 4), H 4 7 0.94 C 1- C 2, ( C 1- H 9), ( C 2- H 7), H 7 8 0.94 C 1- C 3, ( C 1- H 9), ( C 3- H 5), H 5 9 0.94 C 1- C 2, ( C 1- H 8), ( C 2- H 6), H 8 10 0.94 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 5 11 0.94 C 1- C 2, ( C 1- H 9), ( C 2- H 7), H 9 12 0.94 C 2- C 3, ( C 2- H 7), ( C 3- H 4), H 4 13 0.94 C 1- C 3, ( C 1- H 8), ( C 3- H 4), H 8 14 0.94 C 2- C 3, ( C 2- H 7), ( C 3- H 4), H 7 15 0.94 C 1- C 3, ( C 1- H 9), ( C 3- H 5), H 9 16 0.94 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 6 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0599 0.9779 0.9779 0.0000 0.0000 0.0000 0.0000 0.9623 0.9623 c --- 0.9778 0.9778 0.0000 0.0000 0.0000 0.0000 0.7627 0.7627 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1996 0.1996 2. C t 0.9779 0.0599 0.9779 0.0000 0.0000 0.9623 0.9623 0.0000 0.0000 c 0.9778 --- 0.9778 0.0000 0.0000 0.7627 0.7627 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.1996 0.1996 0.0000 0.0000 3. C t 0.9779 0.9779 0.0599 0.9623 0.9623 0.0000 0.0000 0.0000 0.0000 c 0.9778 0.9778 --- 0.7627 0.7627 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.1996 0.1996 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9623 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7627 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1996 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9623 0.0000 0.0189 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7627 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1996 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.9623 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 0.0000 c 0.0000 0.7627 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.1996 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.9623 0.0000 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 c 0.0000 0.7627 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.1996 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.9623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.0000 c 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 c 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies, Electron Counts, and Charges: Co- Electro- Electron Formal Atom Valency Valency Valency Count Charge ---- ------- ------- ------- ------- ------- 1. C 3.8803 3.4811 0.3992 7.8803 0.0000 2. C 3.8803 3.4811 0.3992 7.8803 0.0000 3. C 3.8803 3.4811 0.3992 7.8803 0.0000 4. H 0.9623 0.7627 0.1996 1.9623 0.0000 5. H 0.9623 0.7627 0.1996 1.9623 0.0000 6. H 0.9623 0.7627 0.1996 1.9623 0.0000 7. H 0.9623 0.7627 0.1996 1.9623 0.0000 8. H 0.9623 0.7627 0.1996 1.9623 0.0000 9. H 0.9623 0.7627 0.1996 1.9623 0.0000 $NRTSTR STR ! Wgt=70.72%; rhoNL=0.16960; D(0)=0.03808 BOND S 1 2 S 1 3 S 1 8 S 1 9 S 2 3 S 2 6 S 2 7 S 3 4 S 3 5 END END STR ! Wgt=5.99%; rhoNL=1.81377; D(0)=0.12451 LONE 1 1 END BOND S 1 8 S 1 9 D 2 3 S 2 6 S 2 7 S 3 4 S 3 5 END END STR ! Wgt=5.99%; rhoNL=1.81377; D(0)=0.12451 LONE 2 1 END BOND D 1 3 S 1 8 S 1 9 S 2 6 S 2 7 S 3 4 S 3 5 END END STR ! Wgt=5.99%; rhoNL=1.81377; D(0)=0.12451 LONE 3 1 END BOND D 1 2 S 1 8 S 1 9 S 2 6 S 2 7 S 3 4 S 3 5 END END $END NBO analysis completed in 2.08 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 51387883 words (392.06 MB) Maximum scratch memory used by G16NBO was 29546 words (0.23 MB) Opening RunExU unformatted file "/scratch/webmo-77271/525/Gau-1692988.EUF" Read unf file /scratch/webmo-77271/525/Gau-1692988.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H6 NAtoms= 9 NBasis= 117 NBsUse= 117 ICharg= 0 Multip= 1 NE= 24 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 NRI=1 N= 9 Recovered energy= -117.933365654 dipole= 0.000000000000 -0.000000000000 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-311+G(2d,p)\C3H6\ESSELMAN\22-Jul-202 5\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)\\C3H6\\0,1\ C\C,1,1.506451392\C,2,1.506452,1,59.99998666\H,3,1.082512189,2,118.043 4877,1,107.9113261,0\H,3,1.082512189,2,118.0434877,1,-107.9113261,0\H, 2,1.082512189,1,118.0434824,3,107.9113349,0\H,2,1.082512189,1,118.0434 824,3,-107.9113349,0\H,1,1.082512584,2,118.0435055,3,107.9113614,0\H,1 ,1.082512584,2,118.0435055,3,-107.9113614,0\\Version=ES64L-G16RevC.01\ State=1-A1'\HF=-117.9333657\RMSD=5.097e-09\Dipole=0.,0.,0.\Quadrupole= -0.5862152,1.1724304,-0.5862152,0.,0.,0.\PG=D03H [3C2(C1),3SGV(H2)]\\@ The archive entry for this job was punched. SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 35.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 22 13:13:12 2025.