Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286527/Gau-3153.inp" -scrdir="/scratch/webmo-13362/286527/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3154. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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; --- CH4 --- 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 1.09327 B2 1.09327 B3 1.09327 B4 1.09327 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 1.093265 3 1 0 1.030740 0.000000 -0.364422 4 1 0 -0.515370 -0.892647 -0.364422 5 1 0 -0.515370 0.892647 -0.364422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093265 0.000000 3 H 1.093265 1.785295 0.000000 4 H 1.093265 1.785295 1.785295 0.000000 5 H 1.093265 1.785295 1.785295 1.785295 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 0.631197 0.631197 0.631197 3 1 0 -0.631197 -0.631197 0.631197 4 1 0 -0.631197 0.631197 -0.631197 5 1 0 0.631197 -0.631197 -0.631197 --------------------------------------------------------------------- Rotational constants (GHZ): 157.3302430 157.3302430 157.3302430 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3952614898 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= 23 RedAO= T EigKep= 2.35D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (T2) (T2) (T2) (A1) (A1) (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=919760. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.5183891676 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16695 -0.69030 -0.38907 -0.38907 -0.38907 Alpha virt. eigenvalues -- 0.11792 0.17654 0.17654 0.17654 0.53325 Alpha virt. eigenvalues -- 0.53325 0.53325 0.89773 0.89773 0.89773 Alpha virt. eigenvalues -- 0.94747 1.09984 1.65652 1.65652 2.24362 Alpha virt. eigenvalues -- 2.24362 2.24362 4.17917 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -10.16695 -0.69030 -0.38907 -0.38907 -0.38907 1 1 C 1S 0.99281 -0.19846 0.00000 0.00000 0.00000 2 2S 0.04976 0.38020 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44629 4 2PY 0.00000 0.00000 0.44629 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.44629 0.00000 6 3S -0.01464 0.36187 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.21469 8 3PY 0.00000 0.00000 0.21469 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.21469 0.00000 10 4XX -0.00934 0.00150 0.00000 0.00000 0.00000 11 4YY -0.00934 0.00150 0.00000 0.00000 0.00000 12 4ZZ -0.00934 0.00150 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02561 0.00000 14 4XZ 0.00000 0.00000 0.02561 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02561 16 2 H 1S -0.00016 0.13470 0.16945 0.16945 0.16945 17 2S 0.00260 0.03863 0.14306 0.14306 0.14306 18 3 H 1S -0.00016 0.13470 -0.16945 0.16945 -0.16945 19 2S 0.00260 0.03863 -0.14306 0.14306 -0.14306 20 4 H 1S -0.00016 0.13470 0.16945 -0.16945 -0.16945 21 2S 0.00260 0.03863 0.14306 -0.14306 -0.14306 22 5 H 1S -0.00016 0.13470 -0.16945 -0.16945 0.16945 23 2S 0.00260 0.03863 -0.14306 -0.14306 0.14306 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.11792 0.17654 0.17654 0.17654 0.53325 1 1 C 1S -0.16294 0.00000 0.00000 0.00000 0.00000 2 2S 0.19617 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38432 0.00000 4 2PY 0.00000 0.38432 0.00000 0.00000 -0.76444 5 2PZ 0.00000 0.00000 0.38432 0.00000 0.00000 6 3S 2.60735 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.35879 0.00000 8 3PY 0.00000 1.35879 0.00000 0.00000 1.45332 9 3PZ 0.00000 0.00000 1.35879 0.00000 0.00000 10 4XX -0.01271 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01271 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01271 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01952 0.00000 0.00000 14 4XZ 0.00000 -0.01952 0.00000 0.00000 -0.10189 15 4YZ 0.00000 0.00000 0.00000 -0.01952 0.00000 16 2 H 1S -0.01933 -0.07341 -0.07341 -0.07341 -0.28555 17 2S -0.99139 -1.08026 -1.08026 -1.08026 -0.13026 18 3 H 1S -0.01933 0.07341 -0.07341 0.07341 0.28555 19 2S -0.99139 1.08026 -1.08026 1.08026 0.13026 20 4 H 1S -0.01933 -0.07341 0.07341 0.07341 -0.28555 21 2S -0.99139 -1.08026 1.08026 1.08026 -0.13026 22 5 H 1S -0.01933 0.07341 0.07341 -0.07341 0.28555 23 2S -0.99139 1.08026 1.08026 -1.08026 0.13026 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.53325 0.53325 0.89773 0.89773 0.89773 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 0.00000 -0.76444 0.00000 0.00000 -0.85067 4 2PY 0.00000 0.00000 0.00000 -0.85067 0.00000 5 2PZ -0.76444 0.00000 -0.85067 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.45332 0.00000 0.00000 1.22321 8 3PY 0.00000 0.00000 0.00000 1.22321 0.00000 9 3PZ 1.45332 0.00000 1.22321 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY -0.10189 0.00000 0.20413 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.20413 0.00000 15 4YZ 0.00000 -0.10189 0.00000 0.00000 0.20413 16 2 H 1S -0.28555 -0.28555 0.51315 0.51315 0.51315 17 2S -0.13026 -0.13026 -0.98578 -0.98578 -0.98578 18 3 H 1S -0.28555 0.28555 0.51315 -0.51315 -0.51315 19 2S -0.13026 0.13026 -0.98578 0.98578 0.98578 20 4 H 1S 0.28555 0.28555 -0.51315 0.51315 -0.51315 21 2S 0.13026 0.13026 0.98578 -0.98578 0.98578 22 5 H 1S 0.28555 -0.28555 -0.51315 -0.51315 0.51315 23 2S 0.13026 -0.13026 0.98578 0.98578 -0.98578 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.94747 1.09984 1.65652 1.65652 2.24362 1 1 C 1S 0.10024 -0.09956 0.00000 0.00000 0.00000 2 2S -0.80445 -2.05937 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14978 6 3S 1.10632 5.45001 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.43195 10 4XX -0.02157 -0.11429 -0.42656 0.90446 0.00000 11 4YY -0.02157 -0.11429 0.99656 -0.08282 0.00000 12 4ZZ -0.02157 -0.11429 -0.57001 -0.82164 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.12975 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.65118 -0.29045 0.00000 0.00000 -0.47640 17 2S -0.53987 -1.03429 0.00000 0.00000 0.05322 18 3 H 1S 0.65118 -0.29045 0.00000 0.00000 -0.47640 19 2S -0.53987 -1.03429 0.00000 0.00000 0.05322 20 4 H 1S 0.65118 -0.29045 0.00000 0.00000 0.47640 21 2S -0.53987 -1.03429 0.00000 0.00000 -0.05322 22 5 H 1S 0.65118 -0.29045 0.00000 0.00000 0.47640 23 2S -0.53987 -1.03429 0.00000 0.00000 -0.05322 21 22 23 (T2)--V (T2)--V (A1)--V Eigenvalues -- 2.24362 2.24362 4.17917 1 1 C 1S 0.00000 0.00000 -0.48824 2 2S 0.00000 0.00000 2.93574 3 2PX 0.00000 0.14978 0.00000 4 2PY 0.14978 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 2.44812 7 3PX 0.00000 0.43195 0.00000 8 3PY 0.43195 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -1.87966 11 4YY 0.00000 0.00000 -1.87966 12 4ZZ 0.00000 0.00000 -1.87966 13 4XY 0.00000 0.00000 0.00000 14 4XZ 1.12975 0.00000 0.00000 15 4YZ 0.00000 1.12975 0.00000 16 2 H 1S -0.47640 -0.47640 0.12779 17 2S 0.05322 0.05322 -0.49532 18 3 H 1S 0.47640 0.47640 0.12779 19 2S -0.05322 -0.05322 -0.49532 20 4 H 1S -0.47640 0.47640 0.12779 21 2S 0.05322 -0.05322 -0.49532 22 5 H 1S 0.47640 -0.47640 0.12779 23 2S -0.05322 0.05322 -0.49532 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05010 2 2S -0.05209 0.29405 3 2PX 0.00000 0.00000 0.39834 4 2PY 0.00000 0.00000 0.00000 0.39834 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39834 6 3S -0.17270 0.27371 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19163 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19163 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.19163 10 4XX -0.01914 0.00021 0.00000 0.00000 0.00000 11 4YY -0.01914 0.00021 0.00000 0.00000 0.00000 12 4ZZ -0.01914 0.00021 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02286 14 4XZ 0.00000 0.00000 0.00000 0.02286 0.00000 15 4YZ 0.00000 0.00000 0.02286 0.00000 0.00000 16 2 H 1S -0.05378 0.10241 0.15124 0.15124 0.15124 17 2S -0.01016 0.02963 0.12769 0.12769 0.12769 18 3 H 1S -0.05378 0.10241 -0.15124 -0.15124 0.15124 19 2S -0.01016 0.02963 -0.12769 -0.12769 0.12769 20 4 H 1S -0.05378 0.10241 -0.15124 0.15124 -0.15124 21 2S -0.01016 0.02963 -0.12769 0.12769 -0.12769 22 5 H 1S -0.05378 0.10241 0.15124 -0.15124 -0.15124 23 2S -0.01016 0.02963 0.12769 -0.12769 -0.12769 6 7 8 9 10 6 3S 0.26233 7 3PX 0.00000 0.09219 8 3PY 0.00000 0.00000 0.09219 9 3PZ 0.00000 0.00000 0.00000 0.09219 10 4XX 0.00136 0.00000 0.00000 0.00000 0.00018 11 4YY 0.00136 0.00000 0.00000 0.00000 0.00018 12 4ZZ 0.00136 0.00000 0.00000 0.00000 0.00018 13 4XY 0.00000 0.00000 0.00000 0.01100 0.00000 14 4XZ 0.00000 0.00000 0.01100 0.00000 0.00000 15 4YZ 0.00000 0.01100 0.00000 0.00000 0.00000 16 2 H 1S 0.09749 0.07276 0.07276 0.07276 0.00041 17 2S 0.02788 0.06143 0.06143 0.06143 0.00007 18 3 H 1S 0.09749 -0.07276 -0.07276 0.07276 0.00041 19 2S 0.02788 -0.06143 -0.06143 0.06143 0.00007 20 4 H 1S 0.09749 -0.07276 0.07276 -0.07276 0.00041 21 2S 0.02788 -0.06143 0.06143 -0.06143 0.00007 22 5 H 1S 0.09749 0.07276 -0.07276 -0.07276 0.00041 23 2S 0.02788 0.06143 -0.06143 -0.06143 0.00007 11 12 13 14 15 11 4YY 0.00018 12 4ZZ 0.00018 0.00018 13 4XY 0.00000 0.00000 0.00131 14 4XZ 0.00000 0.00000 0.00000 0.00131 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 2 H 1S 0.00041 0.00041 0.00868 0.00868 0.00868 17 2S 0.00007 0.00007 0.00733 0.00733 0.00733 18 3 H 1S 0.00041 0.00041 0.00868 -0.00868 -0.00868 19 2S 0.00007 0.00007 0.00733 -0.00733 -0.00733 20 4 H 1S 0.00041 0.00041 -0.00868 0.00868 -0.00868 21 2S 0.00007 0.00007 -0.00733 0.00733 -0.00733 22 5 H 1S 0.00041 0.00041 -0.00868 -0.00868 0.00868 23 2S 0.00007 0.00007 -0.00733 -0.00733 0.00733 16 17 18 19 20 16 2 H 1S 0.20856 17 2S 0.15585 0.12579 18 3 H 1S -0.02114 -0.03808 0.20856 19 2S -0.03808 -0.03793 0.15585 0.12579 20 4 H 1S -0.02114 -0.03808 -0.02114 -0.03808 0.20856 21 2S -0.03808 -0.03793 -0.03808 -0.03793 0.15585 22 5 H 1S -0.02114 -0.03808 -0.02114 -0.03808 -0.02114 23 2S -0.03808 -0.03793 -0.03808 -0.03793 -0.03808 21 22 23 21 2S 0.12579 22 5 H 1S -0.03808 0.20856 23 2S -0.03793 0.15585 0.12579 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05010 2 2S -0.01141 0.29405 3 2PX 0.00000 0.00000 0.39834 4 2PY 0.00000 0.00000 0.00000 0.39834 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39834 6 3S -0.03182 0.22233 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10918 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10918 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10918 10 4XX -0.00151 0.00015 0.00000 0.00000 0.00000 11 4YY -0.00151 0.00015 0.00000 0.00000 0.00000 12 4ZZ -0.00151 0.00015 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00174 0.02782 0.03207 0.03207 0.03207 17 2S -0.00093 0.01406 0.01959 0.01959 0.01959 18 3 H 1S -0.00174 0.02782 0.03207 0.03207 0.03207 19 2S -0.00093 0.01406 0.01959 0.01959 0.01959 20 4 H 1S -0.00174 0.02782 0.03207 0.03207 0.03207 21 2S -0.00093 0.01406 0.01959 0.01959 0.01959 22 5 H 1S -0.00174 0.02782 0.03207 0.03207 0.03207 23 2S -0.00093 0.01406 0.01959 0.01959 0.01959 6 7 8 9 10 6 3S 0.26233 7 3PX 0.00000 0.09219 8 3PY 0.00000 0.00000 0.09219 9 3PZ 0.00000 0.00000 0.00000 0.09219 10 4XX 0.00086 0.00000 0.00000 0.00000 0.00018 11 4YY 0.00086 0.00000 0.00000 0.00000 0.00006 12 4ZZ 0.00086 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03663 0.02162 0.02162 0.02162 0.00009 17 2S 0.01960 0.02068 0.02068 0.02068 0.00003 18 3 H 1S 0.03663 0.02162 0.02162 0.02162 0.00009 19 2S 0.01960 0.02068 0.02068 0.02068 0.00003 20 4 H 1S 0.03663 0.02162 0.02162 0.02162 0.00009 21 2S 0.01960 0.02068 0.02068 0.02068 0.00003 22 5 H 1S 0.03663 0.02162 0.02162 0.02162 0.00009 23 2S 0.01960 0.02068 0.02068 0.02068 0.00003 11 12 13 14 15 11 4YY 0.00018 12 4ZZ 0.00006 0.00018 13 4XY 0.00000 0.00000 0.00131 14 4XZ 0.00000 0.00000 0.00000 0.00131 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 2 H 1S 0.00009 0.00009 0.00169 0.00169 0.00169 17 2S 0.00003 0.00003 0.00034 0.00034 0.00034 18 3 H 1S 0.00009 0.00009 0.00169 0.00169 0.00169 19 2S 0.00003 0.00003 0.00034 0.00034 0.00034 20 4 H 1S 0.00009 0.00009 0.00169 0.00169 0.00169 21 2S 0.00003 0.00003 0.00034 0.00034 0.00034 22 5 H 1S 0.00009 0.00009 0.00169 0.00169 0.00169 23 2S 0.00003 0.00003 0.00034 0.00034 0.00034 16 17 18 19 20 16 2 H 1S 0.20856 17 2S 0.10259 0.12579 18 3 H 1S -0.00038 -0.00563 0.20856 19 2S -0.00563 -0.01515 0.10259 0.12579 20 4 H 1S -0.00038 -0.00563 -0.00038 -0.00563 0.20856 21 2S -0.00563 -0.01515 -0.00563 -0.01515 0.10259 22 5 H 1S -0.00038 -0.00563 -0.00038 -0.00563 -0.00038 23 2S -0.00563 -0.01515 -0.00563 -0.01515 -0.00563 21 22 23 21 2S 0.12579 22 5 H 1S -0.00563 0.20856 23 2S -0.01515 0.10259 0.12579 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.67295 3 2PX 0.71415 4 2PY 0.71415 5 2PZ 0.71415 6 3S 0.68033 7 3PX 0.37058 8 3PY 0.37058 9 3PZ 0.37058 10 4XX 0.00027 11 4YY 0.00027 12 4ZZ 0.00027 13 4XY 0.00944 14 4XZ 0.00944 15 4YZ 0.00944 16 2 H 1S 0.52226 17 2S 0.32068 18 3 H 1S 0.52226 19 2S 0.32068 20 4 H 1S 0.52226 21 2S 0.32068 22 5 H 1S 0.52226 23 2S 0.32068 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093134 0.383778 0.383778 0.383778 0.383778 2 H 0.383778 0.539529 -0.026790 -0.026790 -0.026790 3 H 0.383778 -0.026790 0.539529 -0.026790 -0.026790 4 H 0.383778 -0.026790 -0.026790 0.539529 -0.026790 5 H 0.383778 -0.026790 -0.026790 -0.026790 0.539529 Mulliken charges: 1 1 C -0.628247 2 H 0.157062 3 H 0.157062 4 H 0.157062 5 H 0.157062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 35.4770 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= -8.2514 YY= -8.2514 ZZ= -8.2514 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= 0.6711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.7513 YYYY= -15.7513 ZZZZ= -15.7513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8059 XXZZ= -4.8059 YYZZ= -4.8059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.339526148984D+01 E-N=-1.198300536968D+02 KE= 4.007106785433D+01 Symmetry A KE= 3.429162386447D+01 Symmetry B1 KE= 1.926481329953D+00 Symmetry B2 KE= 1.926481329953D+00 Symmetry B3 KE= 1.926481329953D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.166945 15.880140 2 (A1)--O -0.690300 1.265672 3 (T2)--O -0.389066 0.963241 4 (T2)--O -0.389066 0.963241 5 (T2)--O -0.389066 0.963241 6 (A1)--V 0.117918 0.969217 7 (T2)--V 0.176538 0.845006 8 (T2)--V 0.176538 0.845006 9 (T2)--V 0.176538 0.845006 10 (T2)--V 0.533248 1.575617 11 (T2)--V 0.533248 1.575617 12 (T2)--V 0.533248 1.575617 13 (T2)--V 0.897727 2.612330 14 (T2)--V 0.897727 2.612330 15 (T2)--V 0.897727 2.612330 16 (A1)--V 0.947471 2.796589 17 (A1)--V 1.099843 1.891594 18 (E)--V 1.656516 2.800000 19 (E)--V 1.656516 2.800000 20 (T2)--V 2.243620 3.581386 21 (T2)--V 2.243620 3.581386 22 (T2)--V 2.243620 3.581386 23 (A1)--V 4.179172 10.102823 Total kinetic energy from orbitals= 4.007106785433D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286527/Gau-3154.EIn" output file "/scratch/webmo-13362/286527/Gau-3154.EOu" message file "/scratch/webmo-13362/286527/Gau-3154.EMs" fchk file "/scratch/webmo-13362/286527/Gau-3154.EFC" mat. el file "/scratch/webmo-13362/286527/Gau-3154.EUF" Writing Wrt12E file "/scratch/webmo-13362/286527/Gau-3154.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 276 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: CH4 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.16691 2 C 1 s Val( 2s) 1.18272 -0.20713 3 C 1 s Ryd( 3s) 0.00000 1.77047 4 C 1 s Ryd( 4s) 0.00000 3.50238 5 C 1 px Val( 2p) 1.24486 -0.07717 6 C 1 px Ryd( 3p) 0.00000 0.56466 7 C 1 py Val( 2p) 1.24486 -0.07717 8 C 1 py Ryd( 3p) 0.00000 0.56466 9 C 1 pz Val( 2p) 1.24486 -0.07717 10 C 1 pz Ryd( 3p) 0.00000 0.56466 11 C 1 dxy Ryd( 3d) 0.00140 2.17004 12 C 1 dxz Ryd( 3d) 0.00140 2.17004 13 C 1 dyz Ryd( 3d) 0.00140 2.17004 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.65652 15 C 1 dz2 Ryd( 3d) 0.00000 1.65652 16 H 2 s Val( 1s) 0.76930 0.10442 17 H 2 s Ryd( 2s) 0.00032 0.64607 18 H 3 s Val( 1s) 0.76930 0.10442 19 H 3 s Ryd( 2s) 0.00032 0.64607 20 H 4 s Val( 1s) 0.76930 0.10442 21 H 4 s Ryd( 2s) 0.00032 0.64607 22 H 5 s Val( 1s) 0.76930 0.10442 23 H 5 s Ryd( 2s) 0.00032 0.64607 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.92150 1.99999 4.91730 0.00421 6.92150 H 2 0.23038 0.00000 0.76930 0.00032 0.76962 H 3 0.23038 0.00000 0.76930 0.00032 0.76962 H 4 0.23038 0.00000 0.76930 0.00032 0.76962 H 5 0.23038 0.00000 0.76930 0.00032 0.76962 ==================================================================== * Total * 0.00000 1.99999 7.99451 0.00549 10.00000 Natural Population --------------------------------------------------------- Core 1.99999 ( 99.9997% of 2) Valence 7.99451 ( 99.9314% of 8) Natural Minimal Basis 9.99451 ( 99.9451% of 10) Natural Rydberg Basis 0.00549 ( 0.0549% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.18)2p( 3.73) H 2 1s( 0.77) H 3 1s( 0.77) H 4 1s( 0.77) H 5 1s( 0.77) 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 9.99715 0.00285 1 4 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 7.99716 ( 99.964% of 8) ================== ============================= Total Lewis 9.99715 ( 99.971% of 10) ----------------------------------------------------- Valence non-Lewis 0.00156 ( 0.016% of 10) Rydberg non-Lewis 0.00129 ( 0.013% of 10) ================== ============================= Total non-Lewis 0.00285 ( 0.029% of 10) ------------------------------------------------------- (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 2. (1.99929) BD ( 1) C 1- H 2 ( 61.53%) 0.7844* C 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 0.4997 0.0000 0.4997 0.0000 0.4997 0.0000 0.0168 0.0168 0.0168 0.0000 0.0000 ( 38.47%) 0.6202* H 2 s(100.00%) 1.0000 -0.0007 3. (1.99929) BD ( 1) C 1- H 3 ( 61.53%) 0.7844* C 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 -0.4997 0.0000 -0.4997 0.0000 0.4997 0.0000 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 38.47%) 0.6202* H 3 s(100.00%) 1.0000 -0.0007 4. (1.99929) BD ( 1) C 1- H 4 ( 61.53%) 0.7844* C 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 -0.4997 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 38.47%) 0.6202* H 4 s(100.00%) 1.0000 -0.0007 5. (1.99929) BD ( 1) C 1- H 5 ( 61.53%) 0.7844* C 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 38.47%) 0.6202* H 5 s(100.00%) 1.0000 -0.0007 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00039) BD*( 1) C 1- H 2 ( 38.47%) 0.6202* C 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 -0.5000 0.0000 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 61.53%) -0.7844* H 2 s(100.00%) -1.0000 0.0007 7. (0.00039) BD*( 1) C 1- H 3 ( 38.47%) 0.6202* C 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 -0.5000 0.0000 0.0000 0.4997 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 61.53%) -0.7844* H 3 s(100.00%) -1.0000 0.0007 8. (0.00039) BD*( 1) C 1- H 4 ( 38.47%) 0.6202* C 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 -0.5000 0.0000 0.0000 0.4997 0.0000 -0.4997 0.0000 0.4997 0.0000 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 61.53%) -0.7844* H 4 s(100.00%) -1.0000 0.0007 9. (0.00039) BD*( 1) C 1- H 5 ( 38.47%) 0.6202* C 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 -0.5000 0.0000 0.0000 -0.4997 0.0000 0.4997 0.0000 0.4997 0.0000 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 61.53%) -0.7844* H 5 s(100.00%) -1.0000 0.0007 10. (0.00000) RY ( 1) C 1 s(100.00%) 11. (0.00000) RY ( 2) C 1 s( 97.64%)p 0.02( 2.36%) 12. (0.00000) RY ( 3) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 4) C 1 s( 2.36%)p41.36( 97.64%) 14. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 16. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 17. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 18. (0.00000) RY ( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY (10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00032) RY ( 1) H 2 s(100.00%) 0.0007 1.0000 21. (0.00032) RY ( 1) H 3 s(100.00%) 0.0007 1.0000 22. (0.00032) RY ( 1) H 4 s(100.00%) 0.0007 1.0000 23. (0.00032) RY ( 1) H 5 s(100.00%) 0.0007 1.0000 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 =============================================================================== None exceeding thresholds 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 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH4) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.16691 2. BD ( 1) C 1- H 2 1.99929 -0.46383 3. BD ( 1) C 1- H 3 1.99929 -0.46383 4. BD ( 1) C 1- H 4 1.99929 -0.46383 5. BD ( 1) C 1- H 5 1.99929 -0.46383 ------ non-Lewis ---------------------------------- 6. BD*( 1) C 1- H 2 0.00039 0.46250 7. BD*( 1) C 1- H 3 0.00039 0.46250 8. BD*( 1) C 1- H 4 0.00039 0.46250 9. BD*( 1) C 1- H 5 0.00039 0.46250 10. RY ( 1) C 1 0.00000 1.77047 11. RY ( 2) C 1 0.00000 3.43302 12. RY ( 3) C 1 0.00000 0.56466 13. RY ( 4) C 1 0.00000 0.63402 14. RY ( 5) C 1 0.00000 0.56466 15. RY ( 6) C 1 0.00000 2.16425 16. RY ( 7) C 1 0.00000 2.16425 17. RY ( 8) C 1 0.00000 2.16425 18. RY ( 9) C 1 0.00000 1.65652 19. RY (10) C 1 0.00000 1.65652 20. RY ( 1) H 2 0.00032 0.64649 21. RY ( 1) H 3 0.00032 0.64649 22. RY ( 1) H 4 0.00032 0.64649 23. RY ( 1) H 5 0.00032 0.64649 ------------------------------- Total Lewis 9.99715 ( 99.9715%) Valence non-Lewis 0.00156 ( 0.0156%) Rydberg non-Lewis 0.00129 ( 0.0129%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 3 S 1 4 S 1 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 711500 words of 99986325 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00285, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00285 0.00036 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 0 1 1 1 1 2. H 1 0 0 0 0 3. H 1 0 0 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 1.0000 1.0000 1.0000 1.0000 c --- 0.7693 0.7693 0.7693 0.7693 i --- 0.2307 0.2307 0.2307 0.2307 2. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.7693 --- 0.0000 0.0000 0.0000 i 0.2307 --- 0.0000 0.0000 0.0000 3. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.7693 0.0000 --- 0.0000 0.0000 i 0.2307 0.0000 --- 0.0000 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.7693 0.0000 0.0000 --- 0.0000 i 0.2307 0.0000 0.0000 --- 0.0000 5. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.7693 0.0000 0.0000 0.0000 --- i 0.2307 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.0773 0.9227 2. H 1.0000 0.7693 0.2307 3. H 1.0000 0.7693 0.2307 4. H 1.0000 0.7693 0.2307 5. H 1.0000 0.7693 0.2307 $NRTSTR STR ! Wgt =100.00% BOND S 1 2 S 1 3 S 1 4 S 1 5 END END $END Maximum scratch memory used by NBO was 1003221 words (7.65 MB) Maximum scratch memory used by G09NBO was 10959 words (0.08 MB) Read Unf file /scratch/webmo-13362/286527/Gau-3154.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH4 NAtoms= 5 NBasis= 23 NBsUse= 23 ICharg= 0 Multip= 1 NE= 10 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -40.5183891676 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H4\ZDANOVSKAIA\29-Aug-2018\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ CH4\\0,1\C\H,1,1.093265274\H,1,1.093265274,2,109.47122063\H,1,1.093265 274,2,109.47122063,3,120.,0\H,1,1.093265274,2,109.47122063,3,-120.,0\\ Version=EM64L-G09RevD.01\State=1-A1\HF=-40.5183892\RMSD=8.013e-09\Dipo le=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\\@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 29 00:59:14 2018.