Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395502/Gau-250766.inp" -scrdir="/scratch/webmo-1704971/395502/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 250767. 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 6-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------- CH4 methane ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.09 B2 1.09 B3 1.09 B4 1.09 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090000 3 1 0 1.027662 0.000000 -0.363333 4 1 0 -0.513831 -0.889982 -0.363333 5 1 0 -0.513831 0.889982 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090000 0.000000 3 H 1.090000 1.779963 0.000000 4 H 1.090000 1.779963 1.779963 0.000000 5 H 1.090000 1.779963 1.779963 1.779963 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.629312 0.629312 0.629312 3 1 0 -0.629312 -0.629312 0.629312 4 1 0 -0.629312 0.629312 -0.629312 5 1 0 0.629312 -0.629312 -0.629312 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2741694 158.2741694 158.2741694 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 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 **** 3 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 **** 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 **** There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4353848418 Hartrees. NAtoms= 5 NActive= 5 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= 51 RedAO= T EigKep= 9.12D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 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) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14914157. 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) = -40.5348912258 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.15212 -0.69681 -0.39565 -0.39565 -0.39565 Alpha virt. eigenvalues -- 0.00957 0.05685 0.05685 0.05685 0.14592 Alpha virt. eigenvalues -- 0.14592 0.14592 0.21077 0.39799 0.39799 Alpha virt. eigenvalues -- 0.39799 0.57821 0.57821 0.57821 0.58483 Alpha virt. eigenvalues -- 0.58483 0.60481 0.82422 1.02848 1.02848 Alpha virt. eigenvalues -- 1.02848 1.45487 1.45487 1.45487 1.83299 Alpha virt. eigenvalues -- 1.83299 1.83299 2.15506 2.15506 2.15506 Alpha virt. eigenvalues -- 2.27837 2.31846 2.31846 2.62068 2.62068 Alpha virt. eigenvalues -- 2.62068 2.87498 3.11974 3.11974 3.11974 Alpha virt. eigenvalues -- 3.24420 3.24420 4.20028 4.20028 4.20028 Alpha virt. eigenvalues -- 24.02229 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.15212 -0.69681 -0.39565 -0.39565 -0.39565 1 1 C 1S 0.56294 -0.10920 0.00000 0.00000 0.00000 2 2S 0.46311 -0.16893 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.20672 0.00000 4 2PY 0.00000 0.00000 0.20672 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20672 6 3S 0.01969 0.43932 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.28139 0.00000 8 3PY 0.00000 0.00000 0.28139 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28139 10 4S -0.00668 0.27564 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.19704 0.00000 12 4PY 0.00000 0.00000 0.19704 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.19704 14 5S -0.00393 0.01920 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.01685 0.00000 16 5PY 0.00000 0.00000 0.01685 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.01685 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.01427 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.01427 0.00000 21 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.01427 23 7D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00568 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00568 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00568 28 2 H 1S 0.00032 0.08618 0.10638 0.10638 0.10638 29 2S -0.00354 0.10215 0.15338 0.15338 0.15338 30 3S 0.00336 0.00309 0.06438 0.06438 0.06438 31 4PX 0.00119 -0.00934 -0.01115 0.00128 -0.01115 32 4PY 0.00119 -0.00934 0.00128 -0.01115 -0.01115 33 4PZ 0.00119 -0.00934 -0.01115 -0.01115 0.00128 34 3 H 1S 0.00032 0.08618 -0.10638 -0.10638 0.10638 35 2S -0.00354 0.10215 -0.15338 -0.15338 0.15338 36 3S 0.00336 0.00309 -0.06438 -0.06438 0.06438 37 4PX -0.00119 0.00934 -0.01115 0.00128 0.01115 38 4PY -0.00119 0.00934 0.00128 -0.01115 0.01115 39 4PZ 0.00119 -0.00934 0.01115 0.01115 0.00128 40 4 H 1S 0.00032 0.08618 0.10638 -0.10638 -0.10638 41 2S -0.00354 0.10215 0.15338 -0.15338 -0.15338 42 3S 0.00336 0.00309 0.06438 -0.06438 -0.06438 43 4PX -0.00119 0.00934 0.01115 0.00128 -0.01115 44 4PY 0.00119 -0.00934 0.00128 0.01115 0.01115 45 4PZ -0.00119 0.00934 0.01115 -0.01115 0.00128 46 5 H 1S 0.00032 0.08618 -0.10638 0.10638 -0.10638 47 2S -0.00354 0.10215 -0.15338 0.15338 -0.15338 48 3S 0.00336 0.00309 -0.06438 0.06438 -0.06438 49 4PX 0.00119 -0.00934 0.01115 0.00128 0.01115 50 4PY -0.00119 0.00934 0.00128 0.01115 -0.01115 51 4PZ -0.00119 0.00934 -0.01115 0.01115 0.00128 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.00957 0.05685 0.05685 0.05685 0.14592 1 1 C 1S 0.04391 0.00000 0.00000 0.00000 0.00000 2 2S 0.07227 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.07241 0.00000 4 2PY 0.00000 0.00000 -0.07241 0.00000 -0.15052 5 2PZ 0.00000 -0.07241 0.00000 0.00000 0.00000 6 3S -0.22656 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.13139 0.00000 8 3PY 0.00000 0.00000 -0.13139 0.00000 -0.16126 9 3PZ 0.00000 -0.13139 0.00000 0.00000 0.00000 10 4S -0.44464 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.22302 0.00000 12 4PY 0.00000 0.00000 -0.22302 0.00000 -1.41607 13 4PZ 0.00000 -0.22302 0.00000 0.00000 0.00000 14 5S 2.06489 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 1.38211 0.00000 16 5PY 0.00000 0.00000 1.38211 0.00000 -0.69955 17 5PZ 0.00000 1.38211 0.00000 0.00000 0.00000 18 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 -0.00630 0.00000 0.02112 20 6D-1 0.00000 0.00000 0.00000 -0.00630 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 -0.00630 0.00000 0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 -0.05409 0.00000 -0.01919 25 7D-1 0.00000 0.00000 0.00000 -0.05409 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 -0.05409 0.00000 0.00000 0.00000 28 2 H 1S -0.00789 -0.02875 -0.02875 -0.02875 0.04357 29 2S 0.08291 0.05028 0.05028 0.05028 0.16586 30 3S -0.33905 -0.32986 -0.32986 -0.32986 1.50444 31 4PX 0.00683 -0.00085 -0.00085 0.00382 0.00931 32 4PY 0.00683 -0.00085 0.00382 -0.00085 -0.00771 33 4PZ 0.00683 0.00382 -0.00085 -0.00085 0.00931 34 3 H 1S -0.00789 -0.02875 0.02875 0.02875 -0.04357 35 2S 0.08291 0.05028 -0.05028 -0.05028 -0.16586 36 3S -0.33905 -0.32986 0.32986 0.32986 -1.50444 37 4PX -0.00683 0.00085 -0.00085 0.00382 0.00931 38 4PY -0.00683 0.00085 0.00382 -0.00085 -0.00771 39 4PZ 0.00683 0.00382 0.00085 0.00085 -0.00931 40 4 H 1S -0.00789 0.02875 -0.02875 0.02875 0.04357 41 2S 0.08291 -0.05028 0.05028 -0.05028 0.16586 42 3S -0.33905 0.32986 -0.32986 0.32986 1.50444 43 4PX -0.00683 -0.00085 0.00085 0.00382 -0.00931 44 4PY 0.00683 0.00085 0.00382 0.00085 -0.00771 45 4PZ -0.00683 0.00382 0.00085 -0.00085 -0.00931 46 5 H 1S -0.00789 0.02875 0.02875 -0.02875 -0.04357 47 2S 0.08291 -0.05028 -0.05028 0.05028 -0.16586 48 3S -0.33905 0.32986 0.32986 -0.32986 -1.50444 49 4PX 0.00683 0.00085 0.00085 0.00382 -0.00931 50 4PY -0.00683 -0.00085 0.00382 0.00085 -0.00771 51 4PZ -0.00683 0.00382 -0.00085 0.00085 0.00931 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.14592 0.14592 0.21077 0.39799 0.39799 1 1 C 1S 0.00000 0.00000 -0.06406 0.00000 0.00000 2 2S 0.00000 0.00000 -0.10052 0.00000 0.00000 3 2PX 0.00000 -0.15052 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.06669 0.00000 5 2PZ -0.15052 0.00000 0.00000 0.00000 -0.06669 6 3S 0.00000 0.00000 0.17759 0.00000 0.00000 7 3PX 0.00000 -0.16126 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04042 0.00000 9 3PZ -0.16126 0.00000 0.00000 0.00000 -0.04042 10 4S 0.00000 0.00000 3.17113 0.00000 0.00000 11 4PX 0.00000 -1.41607 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.35033 0.00000 13 4PZ -1.41607 0.00000 0.00000 0.00000 1.35033 14 5S 0.00000 0.00000 3.72367 0.00000 0.00000 15 5PX 0.00000 -0.69955 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -1.21861 0.00000 17 5PZ -0.69955 0.00000 0.00000 0.00000 -1.21861 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.02331 0.00000 20 6D-1 0.00000 0.02112 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 22 6D-2 0.02112 0.00000 0.00000 0.00000 -0.02331 23 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.13772 0.00000 25 7D-1 0.00000 -0.01919 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.01919 0.00000 0.00000 0.00000 0.13772 28 2 H 1S 0.04357 0.04357 -0.03874 -0.04809 -0.04809 29 2S 0.16586 0.16586 -0.04624 -0.93178 -0.93178 30 3S 1.50444 1.50444 -2.02998 1.12569 1.12569 31 4PX 0.00931 -0.00771 -0.00503 0.02229 0.02229 32 4PY 0.00931 0.00931 -0.00503 0.04524 0.02229 33 4PZ -0.00771 0.00931 -0.00503 0.02229 0.04524 34 3 H 1S 0.04357 -0.04357 -0.03874 0.04809 -0.04809 35 2S 0.16586 -0.16586 -0.04624 0.93178 -0.93178 36 3S 1.50444 -1.50444 -2.02998 -1.12569 1.12569 37 4PX -0.00931 -0.00771 0.00503 0.02229 -0.02229 38 4PY -0.00931 0.00931 0.00503 0.04524 -0.02229 39 4PZ -0.00771 -0.00931 -0.00503 -0.02229 0.04524 40 4 H 1S -0.04357 -0.04357 -0.03874 -0.04809 0.04809 41 2S -0.16586 -0.16586 -0.04624 -0.93178 0.93178 42 3S -1.50444 -1.50444 -2.02998 1.12569 -1.12569 43 4PX 0.00931 -0.00771 0.00503 -0.02229 0.02229 44 4PY -0.00931 -0.00931 -0.00503 0.04524 -0.02229 45 4PZ -0.00771 0.00931 0.00503 -0.02229 0.04524 46 5 H 1S -0.04357 0.04357 -0.03874 0.04809 0.04809 47 2S -0.16586 0.16586 -0.04624 0.93178 0.93178 48 3S -1.50444 1.50444 -2.02998 -1.12569 -1.12569 49 4PX -0.00931 -0.00771 -0.00503 -0.02229 -0.02229 50 4PY 0.00931 -0.00931 0.00503 0.04524 0.02229 51 4PZ -0.00771 -0.00931 0.00503 0.02229 0.04524 16 17 18 19 20 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.39799 0.57821 0.57821 0.57821 0.58483 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.06669 0.00000 0.00000 -0.28005 0.00000 4 2PY 0.00000 -0.28005 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.28005 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.00000 7 3PX -0.04042 0.00000 0.00000 -0.79592 0.00000 8 3PY 0.00000 -0.79592 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00000 0.00033 -0.00001 -0.00057 -0.00168 41 2S 0.00000 0.00041 -0.00057 -0.00414 -0.00624 42 3S -0.00000 0.00005 -0.00168 -0.00624 -0.00461 43 4PX -0.00000 -0.00001 0.00002 0.00019 0.00002 44 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4PZ -0.00000 -0.00000 0.00002 0.00019 0.00002 46 5 H 1S -0.00000 0.00033 -0.00001 -0.00057 -0.00168 47 2S 0.00000 0.00041 -0.00057 -0.00414 -0.00624 48 3S -0.00000 0.00005 -0.00168 -0.00624 -0.00461 49 4PX -0.00000 -0.00001 0.00000 0.00000 0.00000 50 4PY 0.00000 -0.00001 0.00002 0.00019 0.00002 51 4PZ -0.00000 -0.00000 0.00002 0.00019 0.00002 31 32 33 34 35 31 4PX 0.00068 32 4PY 0.00000 0.00068 33 4PZ -0.00000 -0.00000 0.00068 34 3 H 1S 0.00002 0.00002 0.00000 0.08276 35 2S 0.00019 0.00019 0.00000 0.08159 0.16204 36 3S 0.00002 0.00002 0.00000 0.01555 0.04722 37 4PX 0.00001 0.00003 0.00000 0.00000 0.00000 38 4PY 0.00003 0.00001 -0.00000 0.00000 0.00000 39 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 40 4 H 1S 0.00002 0.00000 0.00002 -0.00001 -0.00057 41 2S 0.00019 0.00000 0.00019 -0.00057 -0.00414 42 3S 0.00002 0.00000 0.00002 -0.00168 -0.00624 43 4PX 0.00001 -0.00000 0.00003 -0.00000 -0.00000 44 4PY 0.00000 -0.00000 0.00000 0.00002 0.00019 45 4PZ 0.00003 -0.00000 0.00001 0.00002 0.00019 46 5 H 1S 0.00000 0.00002 0.00002 -0.00001 -0.00057 47 2S 0.00000 0.00019 0.00019 -0.00057 -0.00414 48 3S 0.00000 0.00002 0.00002 -0.00168 -0.00624 49 4PX -0.00000 -0.00000 -0.00000 0.00002 0.00019 50 4PY 0.00000 0.00001 0.00003 0.00000 0.00000 51 4PZ 0.00000 0.00003 0.00001 0.00002 0.00019 36 37 38 39 40 36 3S 0.02491 37 4PX 0.00000 0.00068 38 4PY 0.00000 0.00000 0.00068 39 4PZ 0.00000 -0.00000 -0.00000 0.00068 40 4 H 1S -0.00168 0.00000 0.00002 0.00002 0.08276 41 2S -0.00624 0.00000 0.00019 0.00019 0.08159 42 3S -0.00461 0.00000 0.00002 0.00002 0.01555 43 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 44 4PY 0.00002 0.00000 0.00001 0.00003 0.00000 45 4PZ 0.00002 0.00000 0.00003 0.00001 0.00000 46 5 H 1S -0.00168 0.00002 -0.00000 0.00002 -0.00001 47 2S -0.00624 0.00019 -0.00000 0.00019 -0.00057 48 3S -0.00461 0.00002 -0.00000 0.00002 -0.00168 49 4PX 0.00002 0.00001 -0.00000 0.00003 0.00002 50 4PY 0.00000 0.00000 -0.00000 0.00000 0.00002 51 4PZ 0.00002 0.00003 -0.00000 0.00001 0.00000 41 42 43 44 45 41 2S 0.16204 42 3S 0.04722 0.02491 43 4PX 0.00000 0.00000 0.00068 44 4PY 0.00000 0.00000 -0.00000 0.00068 45 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00068 46 5 H 1S -0.00057 -0.00168 0.00002 0.00002 0.00000 47 2S -0.00414 -0.00624 0.00019 0.00019 0.00000 48 3S -0.00624 -0.00461 0.00002 0.00002 0.00000 49 4PX 0.00019 0.00002 0.00001 0.00003 -0.00000 50 4PY 0.00019 0.00002 0.00003 0.00001 -0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 46 47 48 49 50 46 5 H 1S 0.08276 47 2S 0.08159 0.16204 48 3S 0.01555 0.04722 0.02491 49 4PX 0.00000 0.00000 0.00000 0.00068 50 4PY 0.00000 0.00000 0.00000 -0.00000 0.00068 51 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 51 51 4PZ 0.00068 Gross orbital populations: 1 1 1 C 1S 1.10309 2 2S 0.88556 3 2PX 0.22245 4 2PY 0.22245 5 2PZ 0.22245 6 3S 0.73858 7 3PX 0.48818 8 3PY 0.48818 9 3PZ 0.48818 10 4S 0.51284 11 4PX 0.32916 12 4PY 0.32916 13 4PZ 0.32916 14 5S 0.02422 15 5PX 0.01506 16 5PY 0.01506 17 5PZ 0.01506 18 6D 0 0.00000 19 6D+1 0.00335 20 6D-1 0.00335 21 6D+2 0.00000 22 6D-2 0.00335 23 7D 0 0.00000 24 7D+1 0.00315 25 7D-1 0.00315 26 7D+2 0.00000 27 7D-2 0.00315 28 2 H 1S 0.27844 29 2S 0.49011 30 3S 0.09453 31 4PX 0.00829 32 4PY 0.00829 33 4PZ 0.00829 34 3 H 1S 0.27844 35 2S 0.49011 36 3S 0.09453 37 4PX 0.00829 38 4PY 0.00829 39 4PZ 0.00829 40 4 H 1S 0.27844 41 2S 0.49011 42 3S 0.09453 43 4PX 0.00829 44 4PY 0.00829 45 4PZ 0.00829 46 5 H 1S 0.27844 47 2S 0.49011 48 3S 0.09453 49 4PX 0.00829 50 4PY 0.00829 51 4PZ 0.00829 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.841669 0.401652 0.401652 0.401652 0.401652 2 H 0.401652 0.560468 -0.024730 -0.024730 -0.024730 3 H 0.401652 -0.024730 0.560468 -0.024730 -0.024730 4 H 0.401652 -0.024730 -0.024730 0.560468 -0.024730 5 H 0.401652 -0.024730 -0.024730 -0.024730 0.560468 Mulliken charges: 1 1 C -0.448278 2 H 0.112070 3 H 0.112070 4 H 0.112070 5 H 0.112070 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 Electronic spatial extent (au): = 35.9140 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= -8.4929 YY= -8.4929 ZZ= -8.4929 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.7327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3039 YYYY= -17.3039 ZZZZ= -17.3039 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.2555 XXZZ= -5.2555 YYZZ= -5.2555 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.343538484184D+01 E-N=-1.201305100105D+02 KE= 4.028841677746D+01 Symmetry A KE= 3.444167620293D+01 Symmetry B1 KE= 1.948913524841D+00 Symmetry B2 KE= 1.948913524841D+00 Symmetry B3 KE= 1.948913524841D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.152125 15.954589 2 (A1)--O -0.696806 1.266249 3 (T2)--O -0.395646 0.974457 4 (T2)--O -0.395646 0.974457 5 (T2)--O -0.395646 0.974457 6 (A1)--V 0.009570 0.294951 7 (T2)--V 0.056855 0.201808 8 (T2)--V 0.056855 0.201808 9 (T2)--V 0.056855 0.201808 10 (T2)--V 0.145924 0.643999 11 (T2)--V 0.145924 0.643999 12 (T2)--V 0.145924 0.643999 13 (A1)--V 0.210774 0.767012 14 (T2)--V 0.397991 0.801928 15 (T2)--V 0.397991 0.801928 16 (T2)--V 0.397991 0.801928 17 (T2)--V 0.578205 1.758889 18 (T2)--V 0.578205 1.758889 19 (T2)--V 0.578205 1.758889 20 (E)--V 0.584828 1.099673 21 (E)--V 0.584828 1.099673 22 (A1)--V 0.604807 1.285161 23 (A1)--V 0.824223 2.445704 24 (T2)--V 1.028477 1.537263 25 (T2)--V 1.028477 1.537263 26 (T2)--V 1.028477 1.537263 27 (T1)--V 1.454873 2.084776 28 (T1)--V 1.454873 2.084776 29 (T1)--V 1.454873 2.084776 30 (T2)--V 1.832990 2.494041 31 (T2)--V 1.832990 2.494041 32 (T2)--V 1.832990 2.494041 33 (T2)--V 2.155062 3.953992 34 (T2)--V 2.155062 3.953992 35 (T2)--V 2.155062 3.953992 36 (A1)--V 2.278374 3.996176 37 (E)--V 2.318460 2.884994 38 (E)--V 2.318460 2.884994 39 (T2)--V 2.620678 3.907251 40 (T2)--V 2.620678 3.907251 41 (T2)--V 2.620678 3.907251 42 (A1)--V 2.874975 4.535827 43 (T2)--V 3.119744 5.954795 44 (T2)--V 3.119744 5.954795 45 (T2)--V 3.119744 5.954795 46 (E)--V 3.244198 4.915474 47 (E)--V 3.244198 4.915474 48 (T2)--V 4.200283 6.162650 49 (T2)--V 4.200283 6.162650 50 (T2)--V 4.200283 6.162650 51 (A1)--V 24.022292 60.388324 Total kinetic energy from orbitals= 4.028841677746D+01 ******************************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: CH4 methane Storage needed: 8127 in NPA, 10609 in NBO (********** available) GSVD: LWork= 17 too small for GESVD, short by 4845 words or 4845 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99948 -10.01112 2 C 1 S Val( 2S) 1.15996 -0.27966 3 C 1 S Ryd( 4S) 0.00000 0.78617 4 C 1 S Ryd( 5S) 0.00000 23.43769 5 C 1 S Ryd( 3S) 0.00000 0.25288 6 C 1 px Val( 2p) 1.21501 -0.09495 7 C 1 px Ryd( 3p) 0.00000 0.65686 8 C 1 px Ryd( 5p) 0.00000 2.22561 9 C 1 px Ryd( 4p) 0.00000 0.83894 10 C 1 py Val( 2p) 1.21501 -0.09495 11 C 1 py Ryd( 3p) 0.00000 0.65686 12 C 1 py Ryd( 5p) 0.00000 2.22561 13 C 1 py Ryd( 4p) 0.00000 0.83894 14 C 1 pz Val( 2p) 1.21501 -0.09495 15 C 1 pz Ryd( 3p) 0.00000 0.65686 16 C 1 pz Ryd( 5p) 0.00000 2.22561 17 C 1 pz Ryd( 4p) 0.00000 0.83894 18 C 1 dxy Ryd( 4d) 0.00075 3.16692 19 C 1 dxy Ryd( 3d) 0.00000 1.68406 20 C 1 dxz Ryd( 4d) 0.00075 3.16692 21 C 1 dxz Ryd( 3d) 0.00000 1.68406 22 C 1 dyz Ryd( 4d) 0.00075 3.16692 23 C 1 dyz Ryd( 3d) 0.00000 1.68406 24 C 1 dx2y2 Ryd( 4d) 0.00000 2.83381 25 C 1 dx2y2 Ryd( 3d) 0.00000 1.37072 26 C 1 dz2 Ryd( 4d) 0.00000 2.83381 27 C 1 dz2 Ryd( 3d) 0.00000 1.37072 28 H 2 S Val( 1S) 0.79755 0.03610 29 H 2 S Ryd( 2S) 0.00015 1.08293 30 H 2 S Ryd( 3S) 0.00006 1.59105 31 H 2 px Ryd( 2p) 0.00019 2.08248 32 H 2 py Ryd( 2p) 0.00019 2.08248 33 H 2 pz Ryd( 2p) 0.00019 2.08248 34 H 3 S Val( 1S) 0.79755 0.03610 35 H 3 S Ryd( 2S) 0.00015 1.08293 36 H 3 S Ryd( 3S) 0.00006 1.59105 37 H 3 px Ryd( 2p) 0.00019 2.08248 38 H 3 py Ryd( 2p) 0.00019 2.08248 39 H 3 pz Ryd( 2p) 0.00019 2.08248 40 H 4 S Val( 1S) 0.79755 0.03610 41 H 4 S Ryd( 2S) 0.00015 1.08293 42 H 4 S Ryd( 3S) 0.00006 1.59105 43 H 4 px Ryd( 2p) 0.00019 2.08248 44 H 4 py Ryd( 2p) 0.00019 2.08248 45 H 4 pz Ryd( 2p) 0.00019 2.08248 46 H 5 S Val( 1S) 0.79755 0.03610 47 H 5 S Ryd( 2S) 0.00015 1.08293 48 H 5 S Ryd( 3S) 0.00006 1.59105 49 H 5 px Ryd( 2p) 0.00019 2.08248 50 H 5 py Ryd( 2p) 0.00019 2.08248 51 H 5 pz Ryd( 2p) 0.00019 2.08248 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.80674 1.99948 4.80500 0.00225 6.80674 H 2 0.20169 0.00000 0.79755 0.00076 0.79831 H 3 0.20169 0.00000 0.79755 0.00076 0.79831 H 4 0.20169 0.00000 0.79755 0.00076 0.79831 H 5 0.20169 0.00000 0.79755 0.00076 0.79831 ======================================================================= * Total * -0.00000 1.99948 7.99522 0.00530 10.00000 Natural Population -------------------------------------------------------- Core 1.99948 ( 99.9742% of 2) Valence 7.99522 ( 99.9403% of 8) Natural Minimal Basis 9.99470 ( 99.9470% of 10) Natural Rydberg Basis 0.00530 ( 0.0530% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.16)2p( 3.65) H 2 1S( 0.80) H 3 1S( 0.80) H 4 1S( 0.80) H 5 1S( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99727 0.00273 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99948 ( 99.974% of 2) Valence Lewis 7.99779 ( 99.972% of 8) ================== ============================ Total Lewis 9.99727 ( 99.973% of 10) ----------------------------------------------------- Valence non-Lewis 0.00121 ( 0.012% of 10) Rydberg non-Lewis 0.00152 ( 0.015% of 10) ================== ============================ Total non-Lewis 0.00273 ( 0.027% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99945) BD ( 1) C 1 - H 2 ( 60.10%) 0.7753* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.0124 0.0000 0.0124 0.0000 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 ( 39.90%) 0.6317* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 0.0002 -0.0126 -0.0126 -0.0126 2. (1.99945) BD ( 1) C 1 - H 3 ( 60.10%) 0.7753* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 0.0124 0.0000 -0.0124 -0.0000 -0.0124 -0.0000 0.0000 0.0000 0.0000 0.0000 ( 39.90%) 0.6317* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 0.0002 0.0126 0.0126 -0.0126 3. (1.99945) BD ( 1) C 1 - H 4 ( 60.10%) 0.7753* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.0124 -0.0000 0.0124 0.0000 -0.0124 -0.0000 0.0000 0.0000 0.0000 0.0000 ( 39.90%) 0.6317* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 0.0002 0.0126 -0.0126 0.0126 4. (1.99945) BD ( 1) C 1 - H 5 ( 60.10%) 0.7753* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 0.0000 0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.4998 0.0000 0.0000 0.0000 -0.0124 -0.0000 -0.0124 -0.0000 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 ( 39.90%) 0.6317* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0002 0.0002 -0.0126 0.0126 0.0126 5. (1.99948) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 21. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 23. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00017) RY*( 1) H 2 s( 89.40%)p 0.12( 10.60%) -0.0069 0.9453 -0.0160 -0.1880 -0.1880 -0.1880 29. (0.00008) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00008) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 31. (0.00006) RY*( 4) H 2 s( 99.36%)p 0.01( 0.64%) 32. (0.00000) RY*( 5) H 2 s( 11.29%)p 7.86( 88.71%) 33. (0.00017) RY*( 1) H 3 s( 89.40%)p 0.12( 10.60%) -0.0069 0.9453 -0.0160 0.1880 0.1880 -0.1880 34. (0.00008) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 35. (0.00008) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 36. (0.00006) RY*( 4) H 3 s( 99.36%)p 0.01( 0.64%) 37. (0.00000) RY*( 5) H 3 s( 11.29%)p 7.86( 88.71%) 38. (0.00017) RY*( 1) H 4 s( 89.40%)p 0.12( 10.60%) -0.0069 0.9453 -0.0160 0.1880 -0.1880 0.1880 39. (0.00008) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 40. (0.00008) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 41. (0.00006) RY*( 4) H 4 s( 99.36%)p 0.01( 0.64%) 42. (0.00000) RY*( 5) H 4 s( 11.29%)p 7.86( 88.71%) 43. (0.00017) RY*( 1) H 5 s( 89.40%)p 0.12( 10.60%) -0.0069 0.9453 -0.0160 -0.1880 0.1880 0.1880 44. (0.00008) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 45. (0.00008) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 46. (0.00006) RY*( 4) H 5 s( 99.36%)p 0.01( 0.64%) 47. (0.00000) RY*( 5) H 5 s( 11.29%)p 7.86( 88.71%) 48. (0.00030) BD*( 1) C 1 - H 2 ( 39.90%) 0.6317* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0000 -0.5000 -0.0000 -0.0000 -0.0000 -0.4998 -0.0000 -0.0000 -0.0000 -0.4998 -0.0000 -0.0000 -0.0000 -0.4998 -0.0000 -0.0000 -0.0000 -0.0124 -0.0000 -0.0124 -0.0000 -0.0124 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 60.10%) -0.7753* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0002 -0.0002 0.0126 0.0126 0.0126 49. (0.00030) BD*( 1) C 1 - H 3 ( 39.90%) 0.6317* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0000 -0.5000 -0.0000 -0.0000 -0.0000 0.4998 -0.0000 -0.0000 -0.0000 0.4998 -0.0000 -0.0000 -0.0000 -0.4998 -0.0000 -0.0000 -0.0000 -0.0124 -0.0000 0.0124 0.0000 0.0124 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 60.10%) -0.7753* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0002 -0.0002 -0.0126 -0.0126 0.0126 50. (0.00030) BD*( 1) C 1 - H 4 ( 39.90%) 0.6317* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0000 -0.5000 -0.0000 -0.0000 -0.0000 0.4998 -0.0000 -0.0000 -0.0000 -0.4998 -0.0000 -0.0000 -0.0000 0.4998 -0.0000 -0.0000 -0.0000 0.0124 0.0000 -0.0124 -0.0000 0.0124 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 60.10%) -0.7753* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0002 -0.0002 -0.0126 0.0126 -0.0126 51. (0.00030) BD*( 1) C 1 - H 5 ( 39.90%) 0.6317* C 1 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) -0.0000 -0.5000 -0.0000 -0.0000 -0.0000 -0.4998 -0.0000 -0.0000 -0.0000 0.4998 -0.0000 -0.0000 -0.0000 0.4998 -0.0000 -0.0000 -0.0000 0.0124 0.0000 0.0124 0.0000 -0.0124 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 60.10%) -0.7753* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0002 -0.0002 0.0126 -0.0126 -0.0126 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 ======================================================================================== None exceeding thresholds 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 5. CR ( 1) C 1 / 28. RY*( 1) H 2 0.71 11.23 0.080 5. CR ( 1) C 1 / 33. RY*( 1) H 3 0.71 11.23 0.080 5. CR ( 1) C 1 / 38. RY*( 1) H 4 0.71 11.23 0.080 5. CR ( 1) C 1 / 43. RY*( 1) H 5 0.71 11.23 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4) 1. BD ( 1) C 1 - H 2 1.99945 -0.50504 2. BD ( 1) C 1 - H 3 1.99945 -0.50504 3. BD ( 1) C 1 - H 4 1.99945 -0.50504 4. BD ( 1) C 1 - H 5 1.99945 -0.50504 5. CR ( 1) C 1 1.99948 -10.01102 28(v),33(v),38(v),43(v) 6. RY*( 1) C 1 0.00000 0.78617 7. RY*( 2) C 1 0.00000 23.43769 8. RY*( 3) C 1 0.00000 0.25288 9. RY*( 4) C 1 0.00000 0.65686 10. RY*( 5) C 1 0.00000 2.22561 11. RY*( 6) C 1 0.00000 0.83894 12. RY*( 7) C 1 0.00000 0.65686 13. RY*( 8) C 1 0.00000 2.22561 14. RY*( 9) C 1 0.00000 0.83894 15. RY*( 10) C 1 0.00000 0.65686 16. RY*( 11) C 1 0.00000 2.22561 17. RY*( 12) C 1 0.00000 0.83894 18. RY*( 13) C 1 0.00000 3.16377 19. RY*( 14) C 1 0.00000 1.68406 20. RY*( 15) C 1 0.00000 3.16377 21. RY*( 16) C 1 0.00000 1.68406 22. RY*( 17) C 1 0.00000 3.16377 23. RY*( 18) C 1 0.00000 1.68406 24. RY*( 19) C 1 0.00000 2.83381 25. RY*( 20) C 1 0.00000 1.37072 26. RY*( 21) C 1 0.00000 2.83381 27. RY*( 22) C 1 0.00000 1.37072 28. RY*( 1) H 2 0.00017 1.21717 29. RY*( 2) H 2 0.00008 1.75913 30. RY*( 3) H 2 0.00008 1.75913 31. RY*( 4) H 2 0.00006 1.72094 32. RY*( 5) H 2 0.00000 2.46387 33. RY*( 1) H 3 0.00017 1.21717 34. RY*( 2) H 3 0.00008 1.75913 35. RY*( 3) H 3 0.00008 1.75913 36. RY*( 4) H 3 0.00006 1.72094 37. RY*( 5) H 3 0.00000 2.46387 38. RY*( 1) H 4 0.00017 1.21717 39. RY*( 2) H 4 0.00008 1.75913 40. RY*( 3) H 4 0.00008 1.75913 41. RY*( 4) H 4 0.00006 1.72094 42. RY*( 5) H 4 0.00000 2.46387 43. RY*( 1) H 5 0.00017 1.21717 44. RY*( 2) H 5 0.00008 1.75913 45. RY*( 3) H 5 0.00008 1.75913 46. RY*( 4) H 5 0.00006 1.72094 47. RY*( 5) H 5 0.00000 2.46387 48. BD*( 1) C 1 - H 2 0.00030 0.40351 49. BD*( 1) C 1 - H 3 0.00030 0.40351 50. BD*( 1) C 1 - H 4 0.00030 0.40351 51. BD*( 1) C 1 - H 5 0.00030 0.40351 ------------------------------- Total Lewis 9.99727 ( 99.9727%) Valence non-Lewis 0.00121 ( 0.0121%) Rydberg non-Lewis 0.00152 ( 0.0152%) ------------------------------- Total unit 1 10.00000 (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)\C1H4\ESSELMAN\06-Aug-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH4 methane\ \0,1\C\H,1,1.090000358\H,1,1.090000358,2,109.47122063\H,1,1.090000358, 2,109.47122063,3,120.,0\H,1,1.090000358,2,109.47122063,3,-120.,0\\Vers ion=ES64L-G16RevC.01\State=1-A1\HF=-40.5348912\RMSD=1.354e-09\Dipole=0 .,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\\@ The archive entry for this job was punched. SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 1 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 12:15:59 2026.