Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385480/Gau-100068.inp" -scrdir="/scratch/webmo-1704971/385480/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 100069. 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 7-Jun-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; ------------------- CH3Cl fluoromethane ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C F 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 1.39422 B2 1.09052 B3 1.09052 B4 1.09052 A1 108.55407 A2 108.55408 A3 108.55408 D1 120.00001 D2 -120.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.394222 3 1 0 1.033842 0.000000 -0.347004 4 1 0 -0.516921 -0.895333 -0.347004 5 1 0 -0.516921 0.895333 -0.347004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.394222 0.000000 3 H 1.090523 2.025018 0.000000 4 H 1.090523 2.025018 1.790667 0.000000 5 H 1.090523 2.025018 1.790667 1.790666 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.639277 2 9 0 0.000000 0.000000 0.754945 3 1 0 0.000000 1.033842 -0.986281 4 1 0 0.895333 -0.516921 -0.986281 5 1 0 -0.895333 -0.516921 -0.986281 --------------------------------------------------------------------- Rotational constants (GHZ): 156.3876519 25.4101404 25.4101404 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 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+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 53 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.1724154875 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 3.54D-03 NBF= 49 23 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17886954. 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) = -139.794296580 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.66411 -10.24665 -1.19351 -0.70827 -0.49451 Alpha occ. eigenvalues -- -0.48837 -0.48837 -0.35561 -0.35561 Alpha virt. eigenvalues -- 0.00734 0.02179 0.04924 0.04924 0.14182 Alpha virt. eigenvalues -- 0.14182 0.15930 0.17788 0.25807 0.25807 Alpha virt. eigenvalues -- 0.25916 0.35102 0.39831 0.39831 0.49329 Alpha virt. eigenvalues -- 0.54382 0.54382 0.62780 0.68909 0.68909 Alpha virt. eigenvalues -- 0.84659 0.98409 0.98409 1.12357 1.33543 Alpha virt. eigenvalues -- 1.33543 1.36289 1.41863 1.60674 1.60674 Alpha virt. eigenvalues -- 1.74812 1.87433 1.87433 1.90750 2.12299 Alpha virt. eigenvalues -- 2.12299 2.23293 2.23830 2.23830 2.52887 Alpha virt. eigenvalues -- 2.52887 2.55493 2.62663 2.62663 2.89374 Alpha virt. eigenvalues -- 3.17272 3.17272 3.25583 3.25583 3.26281 Alpha virt. eigenvalues -- 4.15686 4.17623 4.17623 6.30879 6.30879 Alpha virt. eigenvalues -- 6.50470 9.10671 9.10671 9.31721 9.31721 Alpha virt. eigenvalues -- 9.67395 23.93332 66.81015 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -24.66411 -10.24665 -1.19351 -0.70827 -0.49451 1 1 C 1S 0.00003 0.56307 -0.03194 -0.10419 -0.01044 2 2S -0.00013 0.46317 -0.04857 -0.16238 -0.01533 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 -0.00018 0.00117 0.04556 -0.02589 -0.15806 6 3S 0.00020 0.01914 0.12331 0.44162 0.03347 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 0.00155 -0.00140 0.05597 -0.02476 -0.22419 10 4S 0.00339 -0.01004 -0.00599 0.26058 0.08044 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00000 0.00000 0.00000 0.00000 -0.00000 13 4PZ 0.00212 -0.00282 -0.00778 -0.02059 -0.11715 14 5S -0.00089 -0.00326 0.01199 0.01150 0.01980 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 17 5PZ -0.00096 0.00032 0.01106 -0.00322 -0.00166 18 6D 0 0.00013 -0.00012 0.01360 -0.00258 -0.02097 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00118 -0.00142 0.00360 0.00092 -0.01650 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 F 1S 0.54769 -0.00003 -0.12142 0.03718 -0.02014 29 2S 0.47190 -0.00010 -0.19636 0.06085 -0.03298 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 32 2PZ -0.00087 -0.00008 -0.03814 -0.09313 0.24956 33 3S 0.01246 0.00086 0.58154 -0.19024 0.10406 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 36 3PZ 0.00007 -0.00029 -0.06432 -0.13426 0.36413 37 4S -0.00923 -0.00062 0.46763 -0.18216 0.11358 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 40 4PZ 0.00233 0.00087 -0.05274 -0.09282 0.28719 41 5S 0.00245 0.00535 -0.01623 -0.03148 0.06002 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 44 5PZ -0.00008 -0.00251 0.00456 0.00079 0.02079 45 6D 0 0.00022 0.00025 0.00206 0.00231 -0.00413 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00067 -0.00092 0.01555 0.00832 -0.02020 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00007 0.00021 0.00884 0.08778 0.05368 56 2S -0.00013 -0.00354 0.01581 0.10806 0.06453 57 3S -0.00020 0.00279 0.00143 0.00363 0.01169 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY -0.00005 0.00198 -0.00297 -0.01665 -0.00735 60 4PZ -0.00014 -0.00058 0.00215 0.00389 -0.00445 61 4 H 1S 0.00007 0.00021 0.00884 0.08778 0.05368 62 2S -0.00013 -0.00354 0.01581 0.10806 0.06453 63 3S -0.00020 0.00279 0.00143 0.00363 0.01169 64 4PX -0.00004 0.00171 -0.00257 -0.01442 -0.00636 65 4PY 0.00002 -0.00099 0.00148 0.00833 0.00367 66 4PZ -0.00014 -0.00058 0.00215 0.00389 -0.00445 67 5 H 1S 0.00007 0.00021 0.00884 0.08778 0.05368 68 2S -0.00013 -0.00354 0.01581 0.10806 0.06453 69 3S -0.00020 0.00279 0.00143 0.00363 0.01169 70 4PX 0.00004 -0.00171 0.00257 0.01442 0.00636 71 4PY 0.00002 -0.00099 0.00148 0.00833 0.00367 72 4PZ -0.00014 -0.00058 0.00215 0.00389 -0.00445 6 7 8 9 10 (E)--O (E)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.48837 -0.48837 -0.35561 -0.35561 0.00734 1 1 C 1S 0.00000 -0.00000 0.00000 0.00000 0.04190 2 2S 0.00000 -0.00000 0.00000 0.00000 0.06959 3 2PX 0.17136 0.00000 -0.13452 0.00000 0.00000 4 2PY 0.00000 0.17136 0.00000 -0.13452 -0.00000 5 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.04332 6 3S 0.00000 -0.00000 0.00000 0.00000 -0.24364 7 3PX 0.24216 0.00000 -0.17457 0.00000 0.00000 8 3PY 0.00000 0.24216 0.00000 -0.17457 0.00000 9 3PZ 0.00000 -0.00000 0.00000 0.00000 0.07013 10 4S 0.00000 0.00000 0.00000 -0.00000 -0.28173 11 4PX 0.14903 0.00000 -0.11823 0.00000 0.00000 12 4PY 0.00000 0.14903 0.00000 -0.11823 -0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00000 0.28828 14 5S 0.00000 -0.00000 0.00000 0.00000 1.93966 15 5PX 0.01554 0.00000 -0.00489 0.00000 0.00000 16 5PY 0.00000 0.01554 0.00000 -0.00489 -0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.00000 -0.30595 18 6D 0 0.00000 -0.00000 0.00000 0.00000 0.00022 19 6D+1 0.00228 0.00000 0.01468 0.00000 0.00000 20 6D-1 0.00000 0.00228 0.00000 0.01468 -0.00000 21 6D+2 0.00000 -0.00873 0.00000 0.00938 -0.00000 22 6D-2 -0.00873 0.00000 0.00938 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 -0.00000 0.03860 24 7D+1 0.01167 0.00000 0.02958 0.00000 0.00000 25 7D-1 0.00000 0.01167 0.00000 0.02958 0.00000 26 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0.00000 66 4PZ -0.00008 -0.00009 -0.00003 0.00001 0.00000 67 5 H 1S 0.00006 -0.00142 -0.00047 -0.00044 -0.00000 68 2S 0.00010 -0.00510 -0.00170 -0.00120 0.00000 69 3S 0.00054 -0.00390 -0.00130 -0.00024 -0.00000 70 4PX -0.00001 0.00006 -0.00004 -0.00003 0.00000 71 4PY -0.00000 -0.00004 -0.00001 -0.00001 0.00000 72 4PZ -0.00008 -0.00009 -0.00003 0.00001 0.00000 46 47 48 49 50 46 6D+1 0.00001 47 6D-1 0.00000 0.00001 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00144 51 7D+1 0.00005 -0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.00000 0.00005 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 57 3S 0.00000 0.00000 0.00000 -0.00000 -0.00001 58 4PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 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0.00000 0.00000 61 4 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 62 2S 0.00009 0.00003 0.00000 0.00001 -0.00073 63 3S -0.00001 -0.00000 0.00000 0.00000 -0.00221 64 4PX 0.00000 0.00000 -0.00000 0.00000 -0.00001 65 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00005 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 68 2S 0.00009 0.00003 0.00000 0.00001 -0.00073 69 3S -0.00001 -0.00000 0.00000 0.00000 -0.00221 70 4PX 0.00000 0.00000 -0.00000 0.00000 -0.00001 71 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00005 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.16827 57 3S 0.04833 0.02934 58 4PX 0.00000 0.00000 0.00028 59 4PY 0.00000 0.00000 -0.00000 0.00141 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 4 H 1S -0.00073 -0.00221 0.00003 0.00001 0.00000 62 2S -0.00555 -0.00876 0.00030 -0.00003 0.00000 63 3S -0.00876 -0.00788 0.00014 -0.00021 0.00000 64 4PX -0.00017 -0.00017 0.00000 0.00000 0.00000 65 4PY 0.00044 0.00010 0.00002 0.00004 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 67 5 H 1S -0.00073 -0.00221 0.00003 0.00001 0.00000 68 2S -0.00555 -0.00876 0.00030 -0.00003 0.00000 69 3S -0.00876 -0.00788 0.00014 -0.00021 0.00000 70 4PX -0.00017 -0.00017 0.00000 0.00000 0.00000 71 4PY 0.00044 0.00010 0.00002 0.00004 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 61 62 63 64 65 61 4 H 1S 0.08407 62 2S 0.08359 0.16827 63 3S 0.01523 0.04833 0.02934 64 4PX 0.00000 0.00000 0.00000 0.00113 65 4PY 0.00000 0.00000 0.00000 -0.00000 0.00057 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S -0.00001 -0.00073 -0.00221 0.00004 0.00000 68 2S -0.00073 -0.00555 -0.00876 0.00027 0.00000 69 3S -0.00221 -0.00876 -0.00788 -0.00007 0.00000 70 4PX 0.00004 0.00027 -0.00007 0.00006 0.00000 71 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PZ 0.00028 67 5 H 1S 0.00000 0.08407 68 2S 0.00000 0.08359 0.16827 69 3S 0.00000 0.01523 0.04833 0.02934 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00113 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 4PY 0.00057 72 4PZ 0.00000 0.00028 Gross orbital populations: 1 1 1 C 1S 1.10338 2 2S 0.88542 3 2PX 0.24168 4 2PY 0.24168 5 2PZ 0.14956 6 3S 0.76041 7 3PX 0.52289 8 3PY 0.52289 9 3PZ 0.33507 10 4S 0.42554 11 4PX 0.30716 12 4PY 0.30716 13 4PZ 0.07964 14 5S 0.02971 15 5PX 0.01399 16 5PY 0.01399 17 5PZ 0.00746 18 6D 0 0.00871 19 6D+1 0.00401 20 6D-1 0.00401 21 6D+2 0.00257 22 6D-2 0.00257 23 7D 0 0.00588 24 7D+1 0.02976 25 7D-1 0.02976 26 7D+2 0.00166 27 7D-2 0.00166 28 2 F 1S 1.07733 29 2S 0.91722 30 2PX 0.43132 31 2PY 0.43132 32 2PZ 0.31792 33 3S 1.08265 34 3PX 0.83678 35 3PY 0.83678 36 3PZ 0.66948 37 4S 0.90595 38 4PX 0.62240 39 4PY 0.62240 40 4PZ 0.47557 41 5S -0.00507 42 5PX 0.04083 43 5PY 0.04083 44 5PZ 0.00364 45 6D 0 0.00035 46 6D+1 0.00010 47 6D-1 0.00010 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00727 51 7D+1 0.00311 52 7D-1 0.00311 53 7D+2 0.00002 54 7D-2 0.00002 55 3 H 1S 0.28259 56 2S 0.49376 57 3S 0.08095 58 4PX 0.00482 59 4PY 0.01461 60 4PZ 0.00336 61 4 H 1S 0.28259 62 2S 0.49376 63 3S 0.08095 64 4PX 0.01217 65 4PY 0.00727 66 4PZ 0.00336 67 5 H 1S 0.28259 68 2S 0.49376 69 3S 0.08095 70 4PX 0.01217 71 4PY 0.00727 72 4PZ 0.00336 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.661889 0.135740 0.413537 0.413537 0.413537 2 F 0.135740 9.302049 -0.038779 -0.038779 -0.038779 3 H 0.413537 -0.038779 0.577948 -0.036301 -0.036301 4 H 0.413537 -0.038779 -0.036301 0.577948 -0.036301 5 H 0.413537 -0.038779 -0.036301 -0.036301 0.577948 Mulliken charges: 1 1 C -0.038239 2 F -0.321451 3 H 0.119897 4 H 0.119897 5 H 0.119897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321451 2 F -0.321451 Electronic spatial extent (au): = 76.1868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.9628 Tot= 1.9628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9535 YY= -11.9535 ZZ= -12.7328 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2598 YY= 0.2598 ZZ= -0.5195 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6852 ZZZ= 4.1218 XYY= 0.0000 XXY= -0.6852 XXZ= 1.0628 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.0628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3771 YYYY= -17.3771 ZZZZ= -53.3787 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7362 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.7924 XXZZ= -11.7351 YYZZ= -11.7351 XXYZ= 0.7362 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.717241548751D+01 E-N=-4.053946591882D+02 KE= 1.393241810304D+02 Symmetry A' KE= 1.308416500183D+02 Symmetry A" KE= 8.482531012102D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.664110 37.183389 2 (A1)--O -10.246648 15.960305 3 (A1)--O -1.193505 3.690712 4 (A1)--O -0.708265 1.794775 5 (A1)--O -0.494509 2.550379 6 (E)--O -0.488373 1.743933 7 (E)--O -0.488373 1.743933 8 (E)--O -0.355614 2.497332 9 (E)--O -0.355614 2.497332 10 (A1)--V 0.007336 0.340785 11 (A1)--V 0.021786 0.621881 12 (E)--V 0.049242 0.229005 13 (E)--V 0.049242 0.229005 14 (E)--V 0.141817 0.748337 15 (E)--V 0.141817 0.748337 16 (A1)--V 0.159302 1.498351 17 (A1)--V 0.177877 1.251399 18 (E)--V 0.258071 0.713548 19 (E)--V 0.258071 0.713548 20 (A1)--V 0.259158 0.646076 21 (A1)--V 0.351018 0.794283 22 (E)--V 0.398311 0.867252 23 (E)--V 0.398311 0.867252 24 (A1)--V 0.493287 1.855928 25 (E)--V 0.543816 1.744390 26 (E)--V 0.543816 1.744390 27 (A1)--V 0.627798 1.820868 28 (E)--V 0.689086 1.337450 29 (E)--V 0.689086 1.337450 30 (A1)--V 0.846587 2.021182 31 (E)--V 0.984090 1.525783 32 (E)--V 0.984090 1.525783 33 (A1)--V 1.123574 1.971652 34 (E)--V 1.335428 3.417240 35 (E)--V 1.335428 3.417240 36 (A1)--V 1.362891 3.209388 37 (A2)--V 1.418628 2.078474 38 (E)--V 1.606741 2.321214 39 (E)--V 1.606741 2.321214 40 (A1)--V 1.748116 3.670475 41 (E)--V 1.874329 2.809966 42 (E)--V 1.874329 2.809966 43 (A1)--V 1.907496 4.244182 44 (E)--V 2.122988 3.906114 45 (E)--V 2.122988 3.906114 46 (A1)--V 2.232928 4.141378 47 (E)--V 2.238304 3.308144 48 (E)--V 2.238304 3.308144 49 (E)--V 2.528874 3.601554 50 (E)--V 2.528874 3.601554 51 (A1)--V 2.554931 4.762970 52 (E)--V 2.626627 4.118929 53 (E)--V 2.626627 4.118929 54 (A1)--V 2.893741 4.860638 55 (E)--V 3.172721 5.666153 56 (E)--V 3.172721 5.666153 57 (E)--V 3.255830 5.064273 58 (E)--V 3.255830 5.064273 59 (A1)--V 3.262814 5.982326 60 (A1)--V 4.156861 6.629347 61 (E)--V 4.176230 6.226823 62 (E)--V 4.176230 6.226823 63 (E)--V 6.308786 15.097912 64 (E)--V 6.308786 15.097912 65 (A1)--V 6.504700 15.140757 66 (E)--V 9.106714 13.759277 67 (E)--V 9.106714 13.759277 68 (E)--V 9.317214 13.971269 69 (E)--V 9.317214 13.971269 70 (A1)--V 9.673954 14.351664 71 (A1)--V 23.933319 60.358494 72 (A1)--V 66.810151 163.903581 Total kinetic energy from orbitals= 1.393241810304D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CH3Cl fluoromethane Storage needed: 15960 in NPA, 21004 in NBO (********** available) GSVD: LWork= -426 too small for GESVD, short by 11187 words or 11187 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99920 -10.13338 2 C 1 S Val( 2S) 1.09773 -0.30782 3 C 1 S Ryd( 4S) 0.00564 0.71213 4 C 1 S Ryd( 5S) 0.00001 23.44998 5 C 1 S Ryd( 3S) 0.00001 0.27829 6 C 1 px Val( 2p) 1.17145 -0.11861 7 C 1 px Ryd( 4p) 0.00020 0.66938 8 C 1 px Ryd( 5p) 0.00022 2.55273 9 C 1 px Ryd( 3p) 0.00000 0.39481 10 C 1 py Val( 2p) 1.17145 -0.11861 11 C 1 py Ryd( 4p) 0.00020 0.66938 12 C 1 py Ryd( 5p) 0.00022 2.55273 13 C 1 py Ryd( 3p) 0.00000 0.39481 14 C 1 pz Val( 2p) 0.61785 -0.09821 15 C 1 pz Ryd( 4p) 0.00467 0.66529 16 C 1 pz Ryd( 5p) 0.00028 2.43569 17 C 1 pz Ryd( 3p) 0.00002 0.51395 18 C 1 dxy Ryd( 4d) 0.00036 2.67606 19 C 1 dxy Ryd( 3d) 0.00023 2.11298 20 C 1 dxz Ryd( 4d) 0.00144 2.54158 21 C 1 dxz Ryd( 3d) 0.00018 1.92157 22 C 1 dyz Ryd( 4d) 0.00144 2.54158 23 C 1 dyz Ryd( 3d) 0.00018 1.92157 24 C 1 dx2y2 Ryd( 4d) 0.00036 2.67606 25 C 1 dx2y2 Ryd( 3d) 0.00023 2.11298 26 C 1 dz2 Ryd( 4d) 0.00135 2.78500 27 C 1 dz2 Ryd( 3d) 0.00034 2.19764 28 F 2 S Cor( 1S) 1.99995 -24.43599 29 F 2 S Val( 2S) 1.85387 -1.24311 30 F 2 S Ryd( 3S) 0.00068 0.88138 31 F 2 S Ryd( 5S) 0.00000 66.47587 32 F 2 S Ryd( 4S) 0.00000 1.65334 33 F 2 px Val( 2p) 1.97256 -0.39737 34 F 2 px Ryd( 3p) 0.00083 0.56735 35 F 2 px Ryd( 4p) 0.00000 3.00355 36 F 2 px Ryd( 5p) 0.00000 4.41380 37 F 2 py Val( 2p) 1.97256 -0.39737 38 F 2 py Ryd( 3p) 0.00083 0.56735 39 F 2 py Ryd( 4p) 0.00000 3.00355 40 F 2 py Ryd( 5p) 0.00000 4.41380 41 F 2 pz Val( 2p) 1.58783 -0.39858 42 F 2 pz Ryd( 3p) 0.00010 1.00630 43 F 2 pz Ryd( 4p) 0.00008 3.17805 44 F 2 pz Ryd( 5p) 0.00002 4.45173 45 F 2 dxy Ryd( 3d) 0.00001 2.06436 46 F 2 dxy Ryd( 4d) 0.00000 9.07666 47 F 2 dxz Ryd( 3d) 0.00140 2.29188 48 F 2 dxz Ryd( 4d) 0.00001 9.21770 49 F 2 dyz Ryd( 3d) 0.00140 2.29188 50 F 2 dyz Ryd( 4d) 0.00001 9.21770 51 F 2 dx2y2 Ryd( 3d) 0.00001 2.06436 52 F 2 dx2y2 Ryd( 4d) 0.00000 9.07666 53 F 2 dz2 Ryd( 3d) 0.00287 2.77509 54 F 2 dz2 Ryd( 4d) 0.00000 9.42562 55 H 3 S Val( 1S) 0.84157 -0.01519 56 H 3 S Ryd( 2S) 0.00065 0.40544 57 H 3 S Ryd( 3S) 0.00008 2.25559 58 H 3 px Ryd( 2p) 0.00019 1.76151 59 H 3 py Ryd( 2p) 0.00060 2.62413 60 H 3 pz Ryd( 2p) 0.00018 1.88803 61 H 4 S Val( 1S) 0.84157 -0.01519 62 H 4 S Ryd( 2S) 0.00065 0.40544 63 H 4 S Ryd( 3S) 0.00008 2.25559 64 H 4 px Ryd( 2p) 0.00050 2.40847 65 H 4 py Ryd( 2p) 0.00029 1.97716 66 H 4 pz Ryd( 2p) 0.00018 1.88803 67 H 5 S Val( 1S) 0.84157 -0.01519 68 H 5 S Ryd( 2S) 0.00065 0.40544 69 H 5 S Ryd( 3S) 0.00008 2.25559 70 H 5 px Ryd( 2p) 0.00050 2.40847 71 H 5 py Ryd( 2p) 0.00029 1.97716 72 H 5 pz Ryd( 2p) 0.00018 1.88803 WARNING: Population inversion found on atom C 1 Population inversion found on atom F 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.07523 1.99920 4.05847 0.01756 6.07523 F 2 -0.39500 1.99995 7.38680 0.00825 9.39500 H 3 0.15674 0.00000 0.84157 0.00169 0.84326 H 4 0.15674 0.00000 0.84157 0.00169 0.84326 H 5 0.15674 0.00000 0.84157 0.00169 0.84326 ======================================================================= * Total * 0.00000 3.99915 13.96997 0.03088 18.00000 Natural Population -------------------------------------------------------- Core 3.99915 ( 99.9787% of 4) Valence 13.96997 ( 99.7855% of 14) Natural Minimal Basis 17.96912 ( 99.8284% of 18) Natural Rydberg Basis 0.03088 ( 0.1716% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 2.96)4S( 0.01)4p( 0.01) F 2 [core]2S( 1.85)2p( 5.53)3d( 0.01) H 3 1S( 0.84) H 4 1S( 0.84) H 5 1S( 0.84) 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 17.93478 0.06522 2 4 0 3 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99915 ( 99.979% of 4) Valence Lewis 13.93563 ( 99.540% of 14) ================== ============================ Total Lewis 17.93478 ( 99.638% of 18) ----------------------------------------------------- Valence non-Lewis 0.05217 ( 0.290% of 18) Rydberg non-Lewis 0.01306 ( 0.073% of 18) ================== ============================ Total non-Lewis 0.06522 ( 0.362% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99885) BD ( 1) C 1 - F 2 ( 27.52%) 0.5246* C 1 s( 20.70%)p 3.82( 79.08%)d 0.01( 0.21%) -0.0001 -0.4479 0.0799 0.0019 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8867 0.0665 0.0150 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0397 -0.0236 ( 72.48%) 0.8513* F 2 s( 25.88%)p 2.86( 73.94%)d 0.01( 0.18%) 0.0000 -0.5085 0.0136 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8598 -0.0064 -0.0061 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0429 -0.0011 2. (1.99787) BD ( 1) C 1 - H 3 ( 58.32%) 0.7637* C 1 s( 26.62%)p 2.75( 73.30%)d 0.00( 0.08%) 0.0000 0.5158 0.0132 0.0003 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.8161 0.0106 0.0034 0.0006 -0.2588 0.0007 -0.0003 0.0017 0.0000 0.0000 0.0000 -0.0000 -0.0151 0.0058 -0.0143 -0.0109 -0.0129 0.0000 ( 41.68%) 0.6456* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0024 -0.0002 0.0000 -0.0235 0.0073 3. (1.99787) BD ( 1) C 1 - H 4 ( 58.32%) 0.7637* C 1 s( 26.62%)p 2.75( 73.30%)d 0.00( 0.08%) 0.0000 0.5158 0.0132 0.0003 0.0002 0.7067 0.0092 0.0029 0.0005 -0.4080 -0.0053 -0.0017 -0.0003 -0.2588 0.0007 -0.0003 0.0017 -0.0124 -0.0094 -0.0131 0.0050 0.0075 -0.0029 0.0072 0.0054 -0.0129 0.0000 ( 41.68%) 0.6456* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0024 -0.0002 -0.0203 0.0117 0.0073 4. (1.99787) BD ( 1) C 1 - H 5 ( 58.32%) 0.7637* C 1 s( 26.62%)p 2.75( 73.30%)d 0.00( 0.08%) 0.0000 0.5158 0.0132 0.0003 0.0002 -0.7067 -0.0092 -0.0029 -0.0005 -0.4080 -0.0053 -0.0017 -0.0003 -0.2588 0.0007 -0.0003 0.0017 0.0124 0.0094 0.0131 -0.0050 0.0075 -0.0029 0.0072 0.0054 -0.0129 0.0000 ( 41.68%) 0.6456* H 5 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0024 -0.0002 0.0203 0.0117 0.0073 5. (1.99920) 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. (1.99995) CR ( 1) F 2 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 7. (1.99539) LP ( 1) F 2 s( 74.12%)p 0.35( 25.87%)d 0.00( 0.01%) -0.0001 0.8609 0.0061 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5086 -0.0040 0.0030 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0002 8. (1.97389) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0030 0.0012 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0001 -0.0257 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.97389) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0030 0.0012 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 0.0012 0.0006 -0.0001 0.0000 0.0000 10. (0.00424) RY*( 1) C 1 s( 41.68%)p 1.38( 57.50%)d 0.02( 0.82%) 0.0000 0.0308 0.6436 -0.0331 -0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0944 0.7274 -0.1920 -0.0126 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0315 -0.0849 11. (0.00155) RY*( 2) C 1 s( 0.00%)p 1.00( 13.60%)d 6.35( 86.40%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0218 0.0423 -0.3654 0.0141 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0297 0.1658 0.8652 -0.2951 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 12. (0.00155) RY*( 3) C 1 s( 0.00%)p 1.00( 13.60%)d 6.35( 86.40%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0218 0.0423 -0.3654 0.0141 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8652 -0.2951 0.0297 0.1658 0.0000 -0.0000 13. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 68.25%)d 0.47( 31.75%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 84.93%)d 0.18( 15.07%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 19. (0.00001) RY*(10) C 1 s( 55.88%)p 0.79( 44.12%)d 0.00( 0.00%) 20. (0.00000) RY*(11) C 1 s( 1.61%)p61.07( 98.39%)d 0.00( 0.00%) 21. (0.00001) RY*(12) C 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 22. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 23. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 17.09%)d 4.85( 82.91%) 24. (0.00000) RY*(15) C 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 25. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.28%)d76.97( 98.72%) 26. (0.00000) RY*(17) C 1 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 27. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.37%)d71.82( 98.63%) 28. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 29. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 30. (0.00000) RY*(21) C 1 s( 0.03%)p 8.74( 0.28%)d99.99( 99.69%) 31. (0.00000) RY*(22) C 1 s( 0.33%)p 1.39( 0.45%)d99.99( 99.22%) 32. (0.00092) RY*( 1) F 2 s( 0.00%)p 1.00( 88.41%)d 0.13( 11.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.9398 -0.0267 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0977 -0.0180 0.3089 0.1028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (0.00092) RY*( 2) F 2 s( 0.00%)p 1.00( 88.41%)d 0.13( 11.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.9398 -0.0267 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3089 0.1028 0.0977 -0.0180 0.0000 0.0000 34. (0.00033) RY*( 3) F 2 s( 92.51%)p 0.06( 5.16%)d 0.03( 2.33%) -0.0000 -0.0006 0.9618 -0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0072 0.0449 0.0684 -0.2117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1484 0.0359 35. (0.00002) RY*( 4) F 2 s( 1.59%)p11.52( 18.31%)d50.43( 80.11%) 36. (0.00000) RY*( 5) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 37. (0.00000) RY*( 6) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 7) F 2 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 88.88%)d 0.13( 11.12%) 42. (0.00000) RY*(11) F 2 s( 0.12%)p99.99( 95.72%)d34.15( 4.16%) 43. (0.00000) RY*(12) F 2 s( 5.64%)p16.33( 92.06%)d 0.41( 2.30%) 44. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 1.07%)d92.46( 98.93%) 45. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 46. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 9.62%)d 9.39( 90.38%) 47. (0.00000) RY*(16) F 2 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 48. (0.00000) RY*(17) F 2 s( 0.00%)p 1.00( 9.82%)d 9.18( 90.18%) 49. (0.00000) RY*(18) F 2 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 50. (0.00000) RY*(19) F 2 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 51. (0.00000) RY*(20) F 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 52. (0.00000) RY*(21) F 2 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 53. (0.00000) RY*(22) F 2 s( 0.18%)p 0.36( 0.07%)d99.99( 99.75%) 54. (0.00078) RY*( 1) H 3 s( 81.55%)p 0.23( 18.45%) 0.0013 0.9030 0.0097 0.0000 -0.1604 -0.3985 55. (0.00019) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 56. (0.00012) RY*( 3) H 3 s( 33.92%)p 1.95( 66.08%) -0.0157 -0.2823 0.5092 -0.0000 -0.7438 -0.3279 57. (0.00006) RY*( 4) H 3 s( 74.29%)p 0.35( 25.71%) 58. (0.00001) RY*( 5) H 3 s( 10.30%)p 8.70( 89.70%) 59. (0.00078) RY*( 1) H 4 s( 81.55%)p 0.23( 18.45%) 0.0013 0.9030 0.0097 -0.1389 0.0802 -0.3985 60. (0.00019) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.5000 0.8660 0.0000 61. (0.00012) RY*( 3) H 4 s( 33.92%)p 1.95( 66.08%) -0.0157 -0.2823 0.5092 -0.6442 0.3719 -0.3279 62. (0.00006) RY*( 4) H 4 s( 74.29%)p 0.35( 25.71%) 63. (0.00001) RY*( 5) H 4 s( 10.30%)p 8.70( 89.70%) 64. (0.00078) RY*( 1) H 5 s( 81.55%)p 0.23( 18.45%) 0.0013 0.9030 0.0097 0.1389 0.0802 -0.3985 65. (0.00019) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.5000 0.8660 0.0000 66. (0.00012) RY*( 3) H 5 s( 33.92%)p 1.95( 66.08%) -0.0157 -0.2823 0.5092 0.6442 0.3719 -0.3279 67. (0.00006) RY*( 4) H 5 s( 74.29%)p 0.35( 25.71%) 68. (0.00001) RY*( 5) H 5 s( 10.30%)p 8.70( 89.70%) 69. (0.00344) BD*( 1) C 1 - F 2 ( 72.48%) 0.8513* C 1 s( 20.70%)p 3.82( 79.08%)d 0.01( 0.21%) -0.0001 -0.4479 0.0799 0.0019 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8867 0.0665 0.0150 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0397 -0.0236 ( 27.52%) -0.5246* F 2 s( 25.88%)p 2.86( 73.94%)d 0.01( 0.18%) 0.0000 -0.5085 0.0136 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8598 -0.0064 -0.0061 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0429 -0.0011 70. (0.01624) BD*( 1) C 1 - H 3 ( 41.68%) 0.6456* C 1 s( 26.62%)p 2.75( 73.30%)d 0.00( 0.08%) -0.0000 -0.5158 -0.0132 -0.0003 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.8161 -0.0106 -0.0034 -0.0006 0.2588 -0.0007 0.0003 -0.0017 -0.0000 -0.0000 -0.0000 0.0000 0.0151 -0.0058 0.0143 0.0109 0.0129 -0.0000 ( 58.32%) -0.7637* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0024 0.0002 -0.0000 0.0235 -0.0073 71. (0.01624) BD*( 1) C 1 - H 4 ( 41.68%) 0.6456* C 1 s( 26.62%)p 2.75( 73.30%)d 0.00( 0.08%) -0.0000 -0.5158 -0.0132 -0.0003 -0.0002 -0.7067 -0.0092 -0.0029 -0.0005 0.4080 0.0053 0.0017 0.0003 0.2588 -0.0007 0.0003 -0.0017 0.0124 0.0094 0.0131 -0.0050 -0.0075 0.0029 -0.0072 -0.0054 0.0129 -0.0000 ( 58.32%) -0.7637* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0024 0.0002 0.0203 -0.0117 -0.0073 72. (0.01624) BD*( 1) C 1 - H 5 ( 41.68%) 0.6456* C 1 s( 26.62%)p 2.75( 73.30%)d 0.00( 0.08%) -0.0000 -0.5158 -0.0132 -0.0003 -0.0002 0.7067 0.0092 0.0029 0.0005 0.4080 0.0053 0.0017 0.0003 0.2588 -0.0007 0.0003 -0.0017 -0.0124 -0.0094 -0.0131 0.0050 -0.0075 0.0029 -0.0072 -0.0054 0.0129 -0.0000 ( 58.32%) -0.7637* H 5 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0024 0.0002 -0.0203 -0.0117 -0.0073 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 ======================================================================================== 2. BD ( 1) C 1 - H 3 108.6 90.0 107.2 90.0 1.4 -- -- -- 3. BD ( 1) C 1 - H 4 108.6 330.0 107.2 330.0 1.4 -- -- -- 4. BD ( 1) C 1 - H 5 108.6 210.0 107.2 210.0 1.4 -- -- -- 7. LP ( 1) F 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 3 / 69. BD*( 1) C 1 - F 2 1.29 0.75 0.028 3. BD ( 1) C 1 - H 4 / 69. BD*( 1) C 1 - F 2 1.29 0.75 0.028 4. BD ( 1) C 1 - H 5 / 69. BD*( 1) C 1 - F 2 1.29 0.75 0.028 5. CR ( 1) C 1 / 69. BD*( 1) C 1 - F 2 3.32 10.34 0.166 6. CR ( 1) F 2 / 10. RY*( 1) C 1 1.72 25.47 0.187 7. LP ( 1) F 2 / 10. RY*( 1) C 1 6.30 2.07 0.102 7. LP ( 1) F 2 / 20. RY*( 11) C 1 0.57 3.22 0.038 8. LP ( 2) F 2 / 11. RY*( 2) C 1 1.39 2.18 0.049 8. LP ( 2) F 2 / 71. BD*( 1) C 1 - H 4 4.88 0.76 0.054 8. LP ( 2) F 2 / 72. BD*( 1) C 1 - H 5 4.88 0.76 0.054 9. LP ( 3) F 2 / 12. RY*( 3) C 1 1.39 2.18 0.049 9. LP ( 3) F 2 / 70. BD*( 1) C 1 - H 3 6.51 0.76 0.063 9. LP ( 3) F 2 / 71. BD*( 1) C 1 - H 4 1.63 0.76 0.031 9. LP ( 3) F 2 / 72. BD*( 1) C 1 - H 5 1.63 0.76 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3F) 1. BD ( 1) C 1 - F 2 1.99885 -0.92147 2. BD ( 1) C 1 - H 3 1.99787 -0.54336 69(g) 3. BD ( 1) C 1 - H 4 1.99787 -0.54336 69(g) 4. BD ( 1) C 1 - H 5 1.99787 -0.54336 69(g) 5. CR ( 1) C 1 1.99920 -10.13327 69(g) 6. CR ( 1) F 2 1.99995 -24.43632 10(v) 7. LP ( 1) F 2 1.99539 -1.04227 10(v),20(v) 8. LP ( 2) F 2 1.97389 -0.39844 71(v),72(v),11(v) 9. LP ( 3) F 2 1.97389 -0.39844 70(v),71(v),72(v),12(v) 10. RY*( 1) C 1 0.00424 1.03107 11. RY*( 2) C 1 0.00155 1.78368 12. RY*( 3) C 1 0.00155 1.78368 13. RY*( 4) C 1 0.00000 0.65041 14. RY*( 5) C 1 0.00000 2.78372 15. RY*( 6) C 1 0.00000 0.38940 16. RY*( 7) C 1 0.00000 0.67500 17. RY*( 8) C 1 0.00000 2.71706 18. RY*( 9) C 1 0.00000 0.38948 19. RY*( 10) C 1 0.00001 0.62382 20. RY*( 11) C 1 0.00000 2.18198 21. RY*( 12) C 1 0.00001 0.52159 22. RY*( 13) C 1 0.00000 2.66826 23. RY*( 14) C 1 0.00000 2.05217 24. RY*( 15) C 1 0.00000 23.45955 25. RY*( 16) C 1 0.00000 2.54039 26. RY*( 17) C 1 0.00000 0.27755 27. RY*( 18) C 1 0.00000 2.54937 28. RY*( 19) C 1 0.00000 2.67838 29. RY*( 20) C 1 0.00000 2.07506 30. RY*( 21) C 1 0.00000 2.75960 31. RY*( 22) C 1 0.00000 2.16233 32. RY*( 1) F 2 0.00092 0.75922 33. RY*( 2) F 2 0.00092 0.75922 34. RY*( 3) F 2 0.00033 0.96814 35. RY*( 4) F 2 0.00002 2.61234 36. RY*( 5) F 2 0.00000 2.98830 37. RY*( 6) F 2 0.00000 4.40745 38. RY*( 7) F 2 0.00000 1.64804 39. RY*( 8) F 2 0.00000 2.98831 40. RY*( 9) F 2 0.00000 4.40745 41. RY*( 10) F 2 0.00000 1.60328 42. RY*( 11) F 2 0.00000 3.14159 43. RY*( 12) F 2 0.00000 4.15254 44. RY*( 13) F 2 0.00000 2.05360 45. RY*( 14) F 2 0.00000 9.07554 46. RY*( 15) F 2 0.00000 2.28188 47. RY*( 16) F 2 0.00000 9.07038 48. RY*( 17) F 2 0.00000 2.28209 49. RY*( 18) F 2 0.00000 9.06835 50. RY*( 19) F 2 0.00000 2.05543 51. RY*( 20) F 2 0.00000 9.07553 52. RY*( 21) F 2 0.00000 66.41960 53. RY*( 22) F 2 0.00000 9.30349 54. RY*( 1) H 3 0.00078 0.65030 55. RY*( 2) H 3 0.00019 1.76151 56. RY*( 3) H 3 0.00012 2.09572 57. RY*( 4) H 3 0.00006 2.01027 58. RY*( 5) H 3 0.00001 2.41469 59. RY*( 1) H 4 0.00078 0.65030 60. RY*( 2) H 4 0.00019 1.76151 61. RY*( 3) H 4 0.00012 2.09572 62. RY*( 4) H 4 0.00006 2.01027 63. RY*( 5) H 4 0.00001 2.41469 64. RY*( 1) H 5 0.00078 0.65030 65. RY*( 2) H 5 0.00019 1.76151 66. RY*( 3) H 5 0.00012 2.09572 67. RY*( 4) H 5 0.00006 2.01027 68. RY*( 5) H 5 0.00001 2.41469 69. BD*( 1) C 1 - F 2 0.00344 0.20790 70. BD*( 1) C 1 - H 3 0.01624 0.36107 71. BD*( 1) C 1 - H 4 0.01624 0.36107 72. BD*( 1) C 1 - H 5 0.01624 0.36107 ------------------------------- Total Lewis 17.93478 ( 99.6376%) Valence non-Lewis 0.05217 ( 0.2898%) Rydberg non-Lewis 0.01306 ( 0.0725%) ------------------------------- Total unit 1 18.00000 (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)\C1H3F1\ESSELMAN\07-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH3Cl fluo romethane\\0,1\C\F,1,1.394222\H,1,1.090523295,2,108.554075\H,1,1.09052 2937,2,108.5540813,3,120.0000121,0\H,1,1.090522937,2,108.5540813,3,-12 0.0000121,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-139.7942966\RMSD= 1.634e-09\Dipole=0.,0.,-0.7722325\Quadrupole=0.1931271,0.1931271,-0.38 62542,0.,0.,0.\PG=C03V [C3(C1F1),3SGV(H1)]\\@ The archive entry for this job was punched. HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 12.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 17:57:52 2026.