Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385478/Gau-98677.inp" -scrdir="/scratch/webmo-1704971/385478/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 98678. 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 chloromethane ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 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 1.80574 B2 1.08589 B3 1.08589 B4 1.08589 A1 108.11214 A2 108.11215 A3 108.11215 D1 119.99999 D2 -119.99999 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.805740 3 1 0 1.032087 0.000000 -0.337580 4 1 0 -0.516043 -0.893813 -0.337580 5 1 0 -0.516043 0.893813 -0.337580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.805740 0.000000 3 H 1.085893 2.378870 0.000000 4 H 1.085892 2.378870 1.787626 0.000000 5 H 1.085892 2.378870 1.787626 1.787626 0.000000 Stoichiometry CH3Cl Framework group C3[C3(CCl),X(H3)] Deg. of freedom 3 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.141725 2 17 0 0.000000 0.000000 0.664015 3 1 0 0.000000 1.032087 -1.479305 4 1 0 0.893814 -0.516043 -1.479305 5 1 0 -0.893814 -0.516043 -1.479305 --------------------------------------------------------------------- Rotational constants (GHZ): 156.9199709 13.0326072 13.0326072 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 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+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 84 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 125 primitive gaussians, 84 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8961079384 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= 80 RedAO= T EigKep= 1.46D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=19810149. 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) = -500.154593850 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54360 -10.23133 -9.45738 -7.22214 -7.21210 Alpha occ. eigenvalues -- -7.21210 -0.85301 -0.68500 -0.45696 -0.45696 Alpha occ. eigenvalues -- -0.41699 -0.30312 -0.30312 Alpha virt. eigenvalues -- -0.01100 0.01100 0.04877 0.04877 0.06818 Alpha virt. eigenvalues -- 0.08545 0.09859 0.09864 0.13073 0.13073 Alpha virt. eigenvalues -- 0.17259 0.20139 0.36069 0.36069 0.39234 Alpha virt. eigenvalues -- 0.43551 0.43551 0.45119 0.46846 0.46848 Alpha virt. eigenvalues -- 0.49748 0.49749 0.55687 0.55687 0.60849 Alpha virt. eigenvalues -- 0.71146 0.79816 0.84021 0.84021 1.02650 Alpha virt. eigenvalues -- 1.02650 1.07291 1.23660 1.41522 1.65618 Alpha virt. eigenvalues -- 1.65618 1.80815 2.08589 2.08590 2.14716 Alpha virt. eigenvalues -- 2.14716 2.24982 2.32042 2.32042 2.35665 Alpha virt. eigenvalues -- 2.39963 2.39963 2.53913 2.53913 2.60238 Alpha virt. eigenvalues -- 2.63601 2.63601 2.85587 3.05528 3.05528 Alpha virt. eigenvalues -- 3.27390 3.27390 3.32300 3.63554 4.14614 Alpha virt. eigenvalues -- 4.14614 9.72873 23.86511 25.86498 25.86498 Alpha virt. eigenvalues -- 26.78636 215.72086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.54360 -10.23133 -9.45738 -7.22214 -7.21210 1 1 C 1S 0.00000 0.56303 -0.00003 0.00003 -0.00000 2 2S -0.00001 0.46323 -0.00007 0.00006 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 0.00001 0.00118 0.00025 -0.00015 -0.00000 6 3S -0.00003 0.01921 -0.00050 -0.00029 -0.00000 7 3PX 0.00000 0.00000 -0.00000 -0.00000 0.00003 8 3PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 9 3PZ -0.00000 -0.00278 -0.00016 0.00009 0.00000 10 4S 0.00049 -0.00912 0.00892 0.00045 -0.00000 11 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00014 12 4PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 13 4PZ 0.00025 -0.00222 0.00486 0.00054 0.00000 14 5S -0.00124 -0.00745 -0.02523 -0.00039 -0.00000 15 5PX -0.00000 0.00000 0.00000 0.00000 -0.00007 16 5PY -0.00000 -0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00043 -0.00087 -0.00885 -0.00020 -0.00000 18 6D 0 0.00000 -0.00040 -0.00006 -0.00005 0.00000 19 6D+1 -0.00000 -0.00000 0.00000 0.00000 0.00002 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 0.00001 -0.00219 0.00022 0.00036 0.00000 24 7D+1 -0.00000 0.00000 0.00000 -0.00000 0.00002 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 -0.00003 28 2 Cl 1S 0.41161 -0.00000 -0.12180 -0.00070 -0.00000 29 2S 0.65408 -0.00002 -0.32696 -0.00191 -0.00000 30 3S 0.01500 0.00006 0.49759 0.00307 0.00000 31 4S -0.00397 -0.00009 0.61053 0.00351 0.00000 32 5S 0.00153 -0.00005 0.05940 0.00014 0.00000 33 6S -0.00123 0.00265 -0.02707 -0.00079 -0.00000 34 7S 0.00134 0.00458 0.02769 0.00039 0.00000 35 7PX 0.00000 -0.00000 -0.00000 -0.00000 0.00017 36 7PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 37 7PZ -0.00055 -0.00070 -0.01093 -0.00014 -0.00000 38 8PX -0.00000 0.00000 -0.00000 -0.00000 0.80490 39 8PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 40 8PZ -0.00007 0.00010 -0.00428 0.80454 0.00000 41 9PX -0.00000 0.00000 0.00000 0.00000 -0.27278 42 9PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 43 9PZ -0.00001 0.00003 0.00161 -0.27255 -0.00000 44 10PX 0.00000 -0.00000 -0.00000 -0.00000 0.05213 45 10PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 46 10PZ 0.00004 -0.00015 -0.00119 0.05314 0.00000 47 11PX -0.00000 0.00000 0.00000 0.00000 -0.00069 48 11PY 0.00000 0.00000 0.00000 -0.00000 0.00000 49 11PZ 0.00001 -0.00095 0.00095 -0.00063 0.00000 50 12PX -0.00000 0.00000 0.00000 -0.00000 -0.00018 51 12PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 52 12PZ 0.00036 -0.00192 0.00648 0.00030 -0.00000 53 13D 0 0.00002 0.00012 0.00105 -0.00071 0.00000 54 13D+1 -0.00000 -0.00000 0.00000 -0.00000 -0.00068 55 13D-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 56 13D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 57 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 58 14D 0 -0.00009 0.00032 -0.00169 -0.00013 -0.00000 59 14D+1 0.00000 0.00000 -0.00000 0.00000 0.00016 60 14D-1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 14D+2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 62 14D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 63 3 H 1S 0.00001 0.00020 0.00013 0.00004 0.00000 64 2S -0.00010 -0.00415 -0.00171 0.00006 0.00000 65 3S 0.00007 0.00397 0.00136 0.00004 -0.00000 66 4PX -0.00000 0.00000 0.00000 0.00000 -0.00001 67 4PY 0.00001 0.00217 0.00020 -0.00003 0.00000 68 4PZ -0.00001 -0.00058 -0.00018 -0.00001 -0.00000 69 4 H 1S 0.00001 0.00020 0.00013 0.00004 -0.00000 70 2S -0.00010 -0.00415 -0.00171 0.00006 -0.00005 71 3S 0.00007 0.00397 0.00136 0.00004 0.00000 72 4PX 0.00001 0.00188 0.00017 -0.00002 -0.00000 73 4PY -0.00001 -0.00109 -0.00010 0.00001 -0.00000 74 4PZ -0.00001 -0.00058 -0.00018 -0.00001 0.00000 75 5 H 1S 0.00001 0.00020 0.00013 0.00004 0.00000 76 2S -0.00010 -0.00415 -0.00171 0.00006 0.00005 77 3S 0.00007 0.00397 0.00136 0.00004 -0.00000 78 4PX -0.00001 -0.00188 -0.00017 0.00002 -0.00000 79 4PY -0.00001 -0.00109 -0.00010 0.00001 0.00000 80 4PZ -0.00001 -0.00058 -0.00018 -0.00001 -0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.21210 -0.85301 -0.68500 -0.45696 -0.45696 1 1 C 1S 0.00000 -0.06010 -0.09205 -0.00000 0.00000 2 2S -0.00000 -0.09279 -0.14326 -0.00000 -0.00000 3 2PX 0.00000 -0.00000 -0.00000 0.20392 -0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.20392 5 2PZ 0.00000 0.03166 -0.04776 0.00000 0.00000 6 3S 0.00000 0.24616 0.38526 0.00000 -0.00000 7 3PX 0.00000 -0.00000 -0.00000 0.28318 -0.00000 8 3PY 0.00003 0.00000 -0.00000 0.00000 0.28318 9 3PZ -0.00000 0.06106 -0.05680 0.00000 0.00000 10 4S -0.00000 0.09262 0.26925 0.00000 0.00000 11 4PX 0.00000 -0.00000 -0.00000 0.18524 -0.00000 12 4PY 0.00014 0.00000 -0.00000 0.00000 0.18524 13 4PZ -0.00000 0.00076 -0.02504 0.00000 0.00000 14 5S -0.00000 0.12403 0.00377 -0.00000 -0.00000 15 5PX -0.00000 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0.00000 76 2S -0.00207 -0.00488 0.00000 0.00002 0.00001 77 3S -0.00311 -0.00600 -0.00002 0.00001 0.00000 78 4PX -0.00003 -0.00007 0.00000 0.00000 0.00000 79 4PY 0.00001 -0.00002 0.00000 0.00000 0.00000 80 4PZ -0.00004 0.00040 0.00000 0.00000 0.00000 56 57 58 59 60 56 13D+2 0.00000 57 13D-2 -0.00000 0.00000 58 14D 0 -0.00000 -0.00000 0.00487 59 14D+1 0.00000 0.00000 0.00000 0.00152 60 14D-1 0.00000 0.00000 0.00000 0.00000 0.00152 61 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 14D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 63 3 H 1S 0.00000 0.00000 0.00001 0.00000 0.00013 64 2S 0.00000 -0.00000 0.00006 0.00000 0.00091 65 3S 0.00000 -0.00000 -0.00028 0.00000 0.00027 66 4PX -0.00000 -0.00000 0.00000 0.00001 -0.00000 67 4PY 0.00000 0.00000 0.00002 0.00000 0.00002 68 4PZ 0.00000 0.00000 0.00005 -0.00000 0.00003 69 4 H 1S 0.00000 0.00000 0.00001 0.00010 0.00003 70 2S 0.00000 0.00000 0.00006 0.00068 0.00023 71 3S 0.00000 0.00000 -0.00028 0.00020 0.00007 72 4PX -0.00000 0.00000 0.00001 0.00000 0.00001 73 4PY -0.00000 -0.00000 0.00000 0.00001 0.00000 74 4PZ 0.00000 0.00000 0.00005 0.00002 0.00001 75 5 H 1S 0.00000 0.00000 0.00001 0.00010 0.00003 76 2S 0.00000 0.00000 0.00006 0.00068 0.00023 77 3S 0.00000 0.00000 -0.00028 0.00020 0.00007 78 4PX -0.00000 0.00000 0.00001 0.00000 0.00001 79 4PY -0.00000 -0.00000 0.00000 0.00001 0.00000 80 4PZ 0.00000 0.00000 0.00005 0.00002 0.00001 61 62 63 64 65 61 14D+2 0.00002 62 14D-2 -0.00000 0.00002 63 3 H 1S 0.00000 0.00000 0.08328 64 2S 0.00003 -0.00000 0.08239 0.16468 65 3S 0.00001 -0.00000 0.01387 0.04338 0.02841 66 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 67 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4 H 1S 0.00000 0.00000 -0.00001 -0.00068 -0.00190 70 2S 0.00001 0.00002 -0.00068 -0.00504 -0.00753 71 3S 0.00000 0.00001 -0.00190 -0.00753 -0.00573 72 4PX -0.00000 0.00000 -0.00001 -0.00016 -0.00016 73 4PY -0.00000 -0.00000 0.00005 0.00047 0.00009 74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 5 H 1S 0.00000 0.00000 -0.00001 -0.00068 -0.00190 76 2S 0.00001 0.00002 -0.00068 -0.00504 -0.00753 77 3S 0.00000 0.00001 -0.00190 -0.00753 -0.00573 78 4PX -0.00000 0.00000 -0.00001 -0.00016 -0.00016 79 4PY -0.00000 -0.00000 0.00005 0.00047 0.00009 80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.00031 67 4PY 0.00000 0.00143 68 4PZ 0.00000 0.00000 0.00037 69 4 H 1S 0.00003 0.00001 0.00000 0.08328 70 2S 0.00031 -0.00001 0.00000 0.08239 0.16468 71 3S 0.00013 -0.00019 0.00000 0.01387 0.04338 72 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 73 4PY 0.00002 0.00004 0.00000 0.00000 0.00000 74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 5 H 1S 0.00003 0.00001 0.00000 -0.00001 -0.00068 76 2S 0.00031 -0.00001 0.00000 -0.00068 -0.00504 77 3S 0.00013 -0.00019 0.00000 -0.00190 -0.00753 78 4PX 0.00000 0.00001 0.00000 0.00004 0.00031 79 4PY 0.00002 0.00004 0.00000 0.00000 0.00000 80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.02841 72 4PX 0.00000 0.00115 73 4PY 0.00000 -0.00000 0.00059 74 4PZ 0.00000 0.00000 0.00000 0.00037 75 5 H 1S -0.00190 0.00004 0.00000 0.00000 0.08328 76 2S -0.00753 0.00031 0.00000 0.00000 0.08239 77 3S -0.00573 -0.00007 0.00000 0.00000 0.01387 78 4PX -0.00007 0.00007 -0.00000 0.00000 0.00000 79 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2S 0.16468 77 3S 0.04338 0.02841 78 4PX 0.00000 0.00000 0.00115 79 4PY 0.00000 0.00000 0.00000 0.00059 80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 C 1S 1.10336 2 2S 0.88549 3 2PX 0.23936 4 2PY 0.23936 5 2PZ 0.15522 6 3S 0.76306 7 3PX 0.52138 8 3PY 0.52138 9 3PZ 0.40448 10 4S 0.46977 11 4PX 0.31568 12 4PY 0.31568 13 4PZ 0.20533 14 5S 0.11888 15 5PX 0.01464 16 5PY 0.01464 17 5PZ 0.03151 18 6D 0 0.00332 19 6D+1 0.00188 20 6D-1 0.00188 21 6D+2 0.00252 22 6D-2 0.00252 23 7D 0 0.01675 24 7D+1 0.02339 25 7D-1 0.02339 26 7D+2 0.00197 27 7D-2 0.00197 28 2 Cl 1S 0.77726 29 2S 1.18774 30 3S 0.89208 31 4S 1.09142 32 5S 1.01268 33 6S 1.03392 34 7S -0.10682 35 7PX -0.02410 36 7PY -0.02410 37 7PZ -0.03108 38 8PX 1.54271 39 8PY 1.54271 40 8PZ 1.55333 41 9PX 0.42999 42 9PY 0.42999 43 9PZ 0.41040 44 10PX 0.40178 45 10PY 0.40178 46 10PZ 0.28941 47 11PX 1.06764 48 11PY 1.06763 49 11PZ 0.75221 50 12PX 0.53898 51 12PY 0.53898 52 12PZ 0.21762 53 13D 0 0.00407 54 13D+1 0.00100 55 13D-1 0.00100 56 13D+2 0.00000 57 13D-2 0.00000 58 14D 0 0.02432 59 14D+1 0.01038 60 14D-1 0.01038 61 14D+2 0.00009 62 14D-2 0.00009 63 3 H 1S 0.27992 64 2S 0.48916 65 3S 0.05785 66 4PX 0.00506 67 4PY 0.01497 68 4PZ 0.00493 69 4 H 1S 0.27992 70 2S 0.48916 71 3S 0.05785 72 4PX 0.01249 73 4PY 0.00753 74 4PZ 0.00493 75 5 H 1S 0.27992 76 2S 0.48916 77 3S 0.05785 78 4PX 0.01249 79 4PY 0.00753 80 4PZ 0.00493 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.960875 0.245482 0.397492 0.397492 0.397492 2 Cl 0.245482 16.927782 -0.042586 -0.042586 -0.042586 3 H 0.397492 -0.042586 0.557742 -0.030380 -0.030380 4 H 0.397492 -0.042586 -0.030380 0.557742 -0.030380 5 H 0.397492 -0.042586 -0.030380 -0.030380 0.557742 Mulliken charges: 1 1 C -0.398833 2 Cl -0.045506 3 H 0.148113 4 H 0.148113 5 H 0.148113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045506 2 Cl -0.045506 Electronic spatial extent (au): = 133.0732 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.0157 Tot= 2.0157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1739 YY= -20.1739 ZZ= -18.1883 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6619 YY= -0.6619 ZZ= 1.3238 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8274 ZZZ= 1.8964 XYY= 0.0000 XXY= -0.8274 XXZ= -1.0664 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.0664 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9203 YYYY= -29.9204 ZZZZ= -119.6563 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -1.1973 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -9.9734 XXZZ= -25.0136 YYZZ= -25.0136 XXYZ= 1.1973 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.089610793843D+01 E-N=-1.288267314324D+03 KE= 4.988390227993D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.543599 137.005632 2 O -10.231334 15.959450 3 O -9.457377 21.497218 4 O -7.222138 20.534163 5 O -7.212100 20.551498 6 O -7.212100 20.551498 7 O -0.853014 2.594961 8 O -0.684998 1.975043 9 O -0.456960 1.084134 10 O -0.456960 1.084134 11 O -0.416993 2.015328 12 O -0.303122 2.283227 13 O -0.303122 2.283227 14 V -0.010996 1.069813 15 V 0.011001 0.603642 16 V 0.048766 0.262185 17 V 0.048771 0.262177 18 V 0.068178 0.696345 19 V 0.085446 0.782737 20 V 0.098591 0.314505 21 V 0.098638 0.314574 22 V 0.130725 0.697581 23 V 0.130726 0.697612 24 V 0.172591 0.566744 25 V 0.201393 0.750110 26 V 0.360691 1.121736 27 V 0.360692 1.121743 28 V 0.392343 1.130182 29 V 0.435506 1.264999 30 V 0.435511 1.264965 31 V 0.451188 1.556932 32 V 0.468459 1.622151 33 V 0.468480 1.622087 34 V 0.497479 1.483463 35 V 0.497487 1.483485 36 V 0.556867 1.750607 37 V 0.556867 1.750608 38 V 0.608493 1.712567 39 V 0.711460 2.205038 40 V 0.798161 2.338336 41 V 0.840208 1.754624 42 V 0.840209 1.754619 43 V 1.026503 1.639583 44 V 1.026503 1.639582 45 V 1.072909 3.498792 46 V 1.236600 2.822977 47 V 1.415219 2.080251 48 V 1.656180 2.544227 49 V 1.656181 2.544223 50 V 1.808146 2.762076 51 V 2.085895 4.055764 52 V 2.085895 4.055740 53 V 2.147156 4.271537 54 V 2.147157 4.271531 55 V 2.249824 4.147218 56 V 2.320417 7.240515 57 V 2.320418 7.240530 58 V 2.356653 7.738997 59 V 2.399630 5.381740 60 V 2.399631 5.381743 61 V 2.539133 4.887609 62 V 2.539133 4.887607 63 V 2.602378 5.464940 64 V 2.636014 4.385262 65 V 2.636014 4.385262 66 V 2.855869 5.140756 67 V 3.055278 6.036285 68 V 3.055279 6.036286 69 V 3.273903 4.991133 70 V 3.273903 4.991133 71 V 3.323000 6.642108 72 V 3.635543 5.882123 73 V 4.146143 6.148652 74 V 4.146143 6.148652 75 V 9.728727 37.238245 76 V 23.865115 60.278722 77 V 25.864978 44.071992 78 V 25.864979 44.071993 79 V 26.786356 46.252114 80 V 215.720861 553.064984 Total kinetic energy from orbitals= 4.988390227993D+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 chloromethane Storage needed: 19730 in NPA, 25900 in NBO (********** available) GSVD: LWork= 358 too small for GESVD, short by 11249 words or 11249 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 -10.11014 2 C 1 S Val( 2S) 1.17861 -0.36552 3 C 1 S Ryd( 3S) 0.00249 0.58771 4 C 1 S Ryd( 4S) 0.00004 1.15945 5 C 1 S Ryd( 5S) 0.00000 22.77728 6 C 1 px Val( 2p) 1.22656 -0.13771 7 C 1 px Ryd( 3p) 0.00045 0.31069 8 C 1 px Ryd( 5p) 0.00026 2.50710 9 C 1 px Ryd( 4p) 0.00003 0.83725 10 C 1 py Val( 2p) 1.22656 -0.13771 11 C 1 py Ryd( 3p) 0.00045 0.31069 12 C 1 py Ryd( 5p) 0.00026 2.50710 13 C 1 py Ryd( 4p) 0.00003 0.83725 14 C 1 pz Val( 2p) 0.88826 -0.17575 15 C 1 pz Ryd( 3p) 0.00206 0.26473 16 C 1 pz Ryd( 5p) 0.00060 2.45576 17 C 1 pz Ryd( 4p) 0.00010 0.79888 18 C 1 dxy Ryd( 3d) 0.00058 1.63865 19 C 1 dxy Ryd( 4d) 0.00019 3.04510 20 C 1 dxz Ryd( 3d) 0.00166 1.45721 21 C 1 dxz Ryd( 4d) 0.00026 2.92432 22 C 1 dyz Ryd( 3d) 0.00166 1.45721 23 C 1 dyz Ryd( 4d) 0.00026 2.92432 24 C 1 dx2y2 Ryd( 3d) 0.00058 1.63865 25 C 1 dx2y2 Ryd( 4d) 0.00019 3.04510 26 C 1 dz2 Ryd( 3d) 0.00159 1.63079 27 C 1 dz2 Ryd( 4d) 0.00010 3.19619 28 Cl 2 S Cor( 1S) 2.00000 -100.33879 29 Cl 2 S Cor( 2S) 1.99982 -10.40655 30 Cl 2 S Val( 3S) 1.86737 -0.95898 31 Cl 2 S Ryd( 4S) 0.00247 0.55103 32 Cl 2 S Ryd( 5S) 0.00031 1.73837 33 Cl 2 S Ryd( 6S) 0.00000 14.23654 34 Cl 2 S Ryd( 7S) 0.00000 210.27716 35 Cl 2 px Cor( 2p) 1.99999 -7.20789 36 Cl 2 px Val( 3p) 1.97672 -0.31418 37 Cl 2 px Ryd( 4p) 0.00154 0.34755 38 Cl 2 px Ryd( 5p) 0.00007 0.35439 39 Cl 2 px Ryd( 6p) 0.00000 5.64889 40 Cl 2 px Ryd( 7p) 0.00000 22.31141 41 Cl 2 py Cor( 2p) 1.99999 -7.20789 42 Cl 2 py Val( 3p) 1.97672 -0.31418 43 Cl 2 py Ryd( 4p) 0.00154 0.34755 44 Cl 2 py Ryd( 5p) 0.00007 0.35430 45 Cl 2 py Ryd( 6p) 0.00000 5.64889 46 Cl 2 py Ryd( 7p) 0.00000 22.31141 47 Cl 2 pz Cor( 2p) 1.99996 -7.21640 48 Cl 2 pz Val( 3p) 1.23673 -0.26976 49 Cl 2 pz Ryd( 5p) 0.00330 0.35243 50 Cl 2 pz Ryd( 4p) 0.00026 0.34105 51 Cl 2 pz Ryd( 6p) 0.00001 6.59726 52 Cl 2 pz Ryd( 7p) 0.00000 22.02829 53 Cl 2 dxy Ryd( 3d) 0.00004 0.53581 54 Cl 2 dxy Ryd( 4d) 0.00001 2.32390 55 Cl 2 dxz Ryd( 3d) 0.00218 0.67956 56 Cl 2 dxz Ryd( 4d) 0.00003 2.49335 57 Cl 2 dyz Ryd( 3d) 0.00218 0.67956 58 Cl 2 dyz Ryd( 4d) 0.00003 2.49335 59 Cl 2 dx2y2 Ryd( 3d) 0.00004 0.53580 60 Cl 2 dx2y2 Ryd( 4d) 0.00001 2.32390 61 Cl 2 dz2 Ryd( 3d) 0.00839 1.00223 62 Cl 2 dz2 Ryd( 4d) 0.00004 2.66999 63 H 3 S Val( 1S) 0.79411 0.00505 64 H 3 S Ryd( 2S) 0.00081 0.45984 65 H 3 S Ryd( 3S) 0.00010 2.21229 66 H 3 px Ryd( 2p) 0.00007 1.74731 67 H 3 py Ryd( 2p) 0.00049 2.60683 68 H 3 pz Ryd( 2p) 0.00013 1.84730 69 H 4 S Val( 1S) 0.79411 0.00505 70 H 4 S Ryd( 2S) 0.00081 0.45984 71 H 4 S Ryd( 3S) 0.00010 2.21229 72 H 4 px Ryd( 2p) 0.00039 2.39195 73 H 4 py Ryd( 2p) 0.00017 1.96219 74 H 4 pz Ryd( 2p) 0.00013 1.84730 75 H 5 S Val( 1S) 0.79411 0.00505 76 H 5 S Ryd( 2S) 0.00081 0.45984 77 H 5 S Ryd( 3S) 0.00010 2.21229 78 H 5 px Ryd( 2p) 0.00039 2.39195 79 H 5 py Ryd( 2p) 0.00017 1.96219 80 H 5 pz Ryd( 2p) 0.00013 1.84730 WARNING: Population inversion found on atom C 1 Population inversion found on atom Cl 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.53303 1.99920 4.51998 0.01385 6.53303 Cl 2 -0.07982 9.99976 7.05754 0.02253 17.07982 H 3 0.20428 0.00000 0.79411 0.00160 0.79572 H 4 0.20428 0.00000 0.79411 0.00160 0.79572 H 5 0.20428 0.00000 0.79411 0.00160 0.79572 ======================================================================= * Total * 0.00000 11.99897 13.95985 0.04118 26.00000 Natural Population -------------------------------------------------------- Core 11.99897 ( 99.9914% of 12) Valence 13.95985 ( 99.7132% of 14) Natural Minimal Basis 25.95882 ( 99.8416% of 26) Natural Rydberg Basis 0.04118 ( 0.1584% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.18)2p( 3.34)3d( 0.01) Cl 2 [core]3S( 1.87)3p( 5.19)3d( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) 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 25.94051 0.05949 6 4 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99896 ( 99.991% of 12) Valence Lewis 13.94155 ( 99.582% of 14) ================== ============================ Total Lewis 25.94051 ( 99.771% of 26) ----------------------------------------------------- Valence non-Lewis 0.04333 ( 0.167% of 26) Rydberg non-Lewis 0.01616 ( 0.062% of 26) ================== ============================ Total non-Lewis 0.05949 ( 0.229% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99744) BD ( 1) C 1 -Cl 2 ( 43.99%) 0.6633* C 1 s( 20.22%)p 3.94( 79.62%)d 0.01( 0.16%) 0.0001 0.4475 -0.0439 -0.0021 -0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8911 0.0411 -0.0186 -0.0015 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0400 0.0021 ( 56.01%) 0.7484*Cl 2 s( 14.91%)p 5.66( 84.35%)d 0.05( 0.74%) 0.0000 -0.0000 0.3837 0.0433 0.0041 -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 -0.9171 0.0495 0.0091 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0858 0.0000 2. (1.99682) BD ( 1) C 1 - H 3 ( 60.62%) 0.7786* C 1 s( 26.65%)p 2.75( 73.29%)d 0.00( 0.06%) 0.0000 0.5162 0.0105 0.0005 0.0001 0.0000 -0.0000 0.0000 0.0000 0.8161 -0.0105 0.0049 -0.0006 -0.2582 -0.0037 -0.0024 -0.0026 0.0000 -0.0000 -0.0000 -0.0000 -0.0058 -0.0093 -0.0170 -0.0086 -0.0081 -0.0052 ( 39.38%) 0.6275* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0025 -0.0001 0.0000 -0.0216 0.0058 3. (1.99682) BD ( 1) C 1 - H 4 ( 60.62%) 0.7786* C 1 s( 26.65%)p 2.75( 73.29%)d 0.00( 0.06%) 0.0000 0.5162 0.0105 0.0005 0.0001 0.7068 -0.0091 0.0043 -0.0005 -0.4081 0.0052 -0.0025 0.0003 -0.2582 -0.0037 -0.0024 -0.0026 -0.0147 -0.0074 -0.0050 -0.0081 0.0029 0.0046 0.0085 0.0043 -0.0081 -0.0052 ( 39.38%) 0.6275* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0025 -0.0001 -0.0187 0.0108 0.0058 4. (1.99682) BD ( 1) C 1 - H 5 ( 60.62%) 0.7786* C 1 s( 26.65%)p 2.75( 73.29%)d 0.00( 0.06%) 0.0000 0.5162 0.0105 0.0005 0.0001 -0.7068 0.0091 -0.0043 0.0005 -0.4081 0.0052 -0.0025 0.0003 -0.2582 -0.0037 -0.0024 -0.0026 0.0147 0.0074 0.0050 0.0081 0.0029 0.0046 0.0085 0.0043 -0.0081 -0.0052 ( 39.38%) 0.6275* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0025 -0.0001 0.0187 0.0108 0.0058 5. (1.99920) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 6. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 7. (1.99982) CR ( 2)Cl 2 s(100.00%) -0.0000 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 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 8. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 9. (1.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) -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 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 10. (1.99996) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 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 1.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 11. (1.99805) LP ( 1)Cl 2 s( 85.21%)p 0.17( 14.78%)d 0.00( 0.01%) -0.0000 -0.0001 0.9230 -0.0102 -0.0007 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 0.0001 0.3842 -0.0144 -0.0001 0.0014 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0077 -0.0030 12. (1.97779) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0154 0.0026 -0.0001 -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 0.0017 -0.0006 -0.0169 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97779) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -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 -0.0001 0.9997 0.0154 0.0026 -0.0001 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0169 0.0032 0.0017 -0.0006 0.0000 0.0000 14. (0.00231) RY*( 1) C 1 s( 0.00%)p 1.00( 20.53%)d 3.87( 79.47%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0013 -0.3045 -0.3133 0.1201 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1127 0.1738 0.8454 -0.1925 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 15. (0.00231) RY*( 2) C 1 s( 0.00%)p 1.00( 20.53%)d 3.87( 79.47%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0013 -0.3045 -0.3133 0.1201 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8454 -0.1925 -0.1127 0.1738 0.0000 -0.0000 16. (0.00138) RY*( 3) C 1 s( 36.62%)p 1.72( 63.16%)d 0.01( 0.22%) -0.0000 0.0041 0.5897 -0.1352 -0.0133 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0462 -0.6311 -0.4342 -0.2064 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0015 0.0469 17. (0.00007) RY*( 4) C 1 s( 44.32%)p 0.70( 31.23%)d 0.55( 24.45%) 18. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 61.43%)d 0.63( 38.57%) 19. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 77.69%)d 0.29( 22.31%) 22. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*(10) C 1 s( 83.39%)p 0.12( 10.14%)d 0.08( 6.47%) 24. (0.00001) RY*(11) C 1 s( 9.87%)p 9.13( 90.11%)d 0.00( 0.01%) 25. (0.00000) RY*(12) C 1 s( 6.41%)p13.08( 83.88%)d 1.51( 9.70%) 26. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 5.84%)d16.11( 94.16%) 27. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 11.46%)d 7.73( 88.54%) 28. (0.00000) RY*(15) C 1 s( 98.90%)p 0.00( 0.35%)d 0.01( 0.75%) 29. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 30. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 32. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 33. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 34. (0.00000) RY*(21) C 1 s( 20.13%)p 0.90( 18.10%)d 3.07( 61.77%) 35. (0.00000) RY*(22) C 1 s( 0.16%)p21.01( 3.41%)d99.99( 96.43%) 36. (0.00280) RY*( 1)Cl 2 s( 0.00%)p 1.00( 40.37%)d 1.48( 59.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0033 0.6183 -0.1463 0.0028 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1175 -0.0468 0.7602 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (0.00280) RY*( 2)Cl 2 s( 0.00%)p 1.00( 40.37%)d 1.48( 59.63%) 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 0.0033 0.6183 -0.1463 0.0028 0.0051 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7602 0.0486 0.1175 -0.0468 0.0000 -0.0000 38. (0.00086) RY*( 3)Cl 2 s( 46.20%)p 0.97( 45.02%)d 0.19( 8.78%) -0.0000 -0.0000 -0.0062 -0.3316 0.5933 -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 0.0332 0.5304 -0.4094 0.0149 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2582 0.1453 39. (0.00005) RY*( 4)Cl 2 s( 7.88%)p 1.59( 12.52%)d10.11( 79.61%) 40. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 56.17%)d 0.78( 43.83%) 41. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 42. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 43. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 1.00( 58.90%)d 0.70( 41.10%) 45. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 46. (0.00000) RY*(11)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 47. (0.00000) RY*(12)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 48. (0.00001) RY*(13)Cl 2 s( 28.85%)p 2.21( 63.73%)d 0.26( 7.42%) 49. (0.00000) RY*(14)Cl 2 s( 17.47%)p 4.41( 77.03%)d 0.32( 5.51%) 50. (0.00000) RY*(15)Cl 2 s( 0.03%)p99.99( 99.46%)d19.80( 0.51%) 51. (0.00000) RY*(16)Cl 2 s( 0.02%)p99.99( 99.80%)d 7.30( 0.17%) 52. (0.00000) RY*(17)Cl 2 s( 0.00%)p 1.00( 3.31%)d29.24( 96.69%) 53. (0.00000) RY*(18)Cl 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 54. (0.00000) RY*(19)Cl 2 s( 96.34%)p 0.01( 0.49%)d 0.03( 3.17%) 55. (0.00000) RY*(20)Cl 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 56. (0.00000) RY*(21)Cl 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 57. (0.00000) RY*(22)Cl 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 58. (0.00000) RY*(23)Cl 2 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 59. (0.00000) RY*(24)Cl 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 60. (0.00000) RY*(25)Cl 2 s(100.00%) 61. (0.00000) RY*(26)Cl 2 s( 3.09%)p 0.91( 2.81%)d30.40( 94.09%) 62. (0.00092) RY*( 1) H 3 s( 87.38%)p 0.14( 12.62%) -0.0012 0.9347 -0.0014 0.0000 0.1396 0.3267 63. (0.00011) RY*( 2) H 3 s( 70.11%)p 0.43( 29.89%) -0.0106 0.1372 0.8259 0.0000 -0.5207 -0.1667 64. (0.00009) RY*( 3) H 3 s( 36.65%)p 1.73( 63.35%) 65. (0.00007) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 66. (0.00000) RY*( 5) H 3 s( 5.91%)p15.91( 94.09%) 67. (0.00092) RY*( 1) H 4 s( 87.38%)p 0.14( 12.62%) -0.0012 0.9347 -0.0014 0.1209 -0.0698 0.3267 68. (0.00011) RY*( 2) H 4 s( 70.11%)p 0.43( 29.89%) -0.0106 0.1372 0.8259 -0.4509 0.2603 -0.1667 69. (0.00009) RY*( 3) H 4 s( 36.65%)p 1.73( 63.35%) 70. (0.00007) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 5) H 4 s( 5.91%)p15.91( 94.09%) 72. (0.00092) RY*( 1) H 5 s( 87.38%)p 0.14( 12.62%) -0.0012 0.9347 -0.0014 -0.1209 -0.0698 0.3267 73. (0.00011) RY*( 2) H 5 s( 70.11%)p 0.43( 29.89%) -0.0106 0.1372 0.8259 0.4509 0.2603 -0.1667 74. (0.00009) RY*( 3) H 5 s( 36.65%)p 1.73( 63.35%) 75. (0.00007) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 5) H 5 s( 5.91%)p15.91( 94.09%) 77. (0.00273) BD*( 1) C 1 -Cl 2 ( 56.01%) 0.7484* C 1 s( 20.22%)p 3.94( 79.62%)d 0.01( 0.16%) 0.0001 0.4475 -0.0439 -0.0021 -0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8911 0.0411 -0.0186 -0.0015 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0400 0.0021 ( 43.99%) -0.6633*Cl 2 s( 14.91%)p 5.66( 84.35%)d 0.05( 0.74%) 0.0000 -0.0000 0.3837 0.0433 0.0041 -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 -0.9171 0.0495 0.0091 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0858 0.0000 78. (0.01353) BD*( 1) C 1 - H 3 ( 39.38%) 0.6275* C 1 s( 26.65%)p 2.75( 73.29%)d 0.00( 0.06%) -0.0000 -0.5162 -0.0105 -0.0005 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.8161 0.0105 -0.0049 0.0006 0.2582 0.0037 0.0024 0.0026 -0.0000 0.0000 0.0000 0.0000 0.0058 0.0093 0.0170 0.0086 0.0081 0.0052 ( 60.62%) -0.7786* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0025 0.0001 -0.0000 0.0216 -0.0058 79. (0.01353) BD*( 1) C 1 - H 4 ( 39.38%) 0.6275* C 1 s( 26.65%)p 2.75( 73.29%)d 0.00( 0.06%) -0.0000 -0.5162 -0.0105 -0.0005 -0.0001 -0.7068 0.0091 -0.0043 0.0005 0.4081 -0.0052 0.0025 -0.0003 0.2582 0.0037 0.0024 0.0026 0.0147 0.0074 0.0050 0.0081 -0.0029 -0.0046 -0.0085 -0.0043 0.0081 0.0052 ( 60.62%) -0.7786* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0025 0.0001 0.0187 -0.0108 -0.0058 80. (0.01353) BD*( 1) C 1 - H 5 ( 39.38%) 0.6275* C 1 s( 26.65%)p 2.75( 73.29%)d 0.00( 0.06%) -0.0000 -0.5162 -0.0105 -0.0005 -0.0001 0.7068 -0.0091 0.0043 -0.0005 0.4081 -0.0052 0.0025 -0.0003 0.2582 0.0037 0.0024 0.0026 -0.0147 -0.0074 -0.0050 -0.0081 -0.0029 -0.0046 -0.0085 -0.0043 0.0081 0.0052 ( 60.62%) -0.7786* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0025 0.0001 -0.0187 -0.0108 -0.0058 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 ======================================================================================== 12. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3)Cl 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 / 37. RY*( 2)Cl 2 1.04 1.10 0.030 2. BD ( 1) C 1 - H 3 / 77. BD*( 1) C 1 -Cl 2 0.98 0.65 0.023 3. BD ( 1) C 1 - H 4 / 36. RY*( 1)Cl 2 0.78 1.10 0.026 3. BD ( 1) C 1 - H 4 / 77. BD*( 1) C 1 -Cl 2 0.98 0.65 0.023 4. BD ( 1) C 1 - H 5 / 36. RY*( 1)Cl 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 5 / 77. BD*( 1) C 1 -Cl 2 0.98 0.65 0.023 5. CR ( 1) C 1 / 63. RY*( 2) H 3 0.67 12.27 0.081 5. CR ( 1) C 1 / 68. RY*( 2) H 4 0.67 12.27 0.081 5. CR ( 1) C 1 / 73. RY*( 2) H 5 0.67 12.27 0.081 5. CR ( 1) C 1 / 77. BD*( 1) C 1 -Cl 2 2.72 10.21 0.149 7. CR ( 2)Cl 2 / 16. RY*( 3) C 1 1.29 11.21 0.107 11. LP ( 1)Cl 2 / 16. RY*( 3) C 1 1.86 1.70 0.050 12. LP ( 2)Cl 2 / 14. RY*( 1) C 1 1.06 1.49 0.036 12. LP ( 2)Cl 2 / 79. BD*( 1) C 1 - H 4 3.31 0.69 0.043 12. LP ( 2)Cl 2 / 80. BD*( 1) C 1 - H 5 3.31 0.69 0.043 13. LP ( 3)Cl 2 / 15. RY*( 2) C 1 1.06 1.49 0.036 13. LP ( 3)Cl 2 / 78. BD*( 1) C 1 - H 3 4.41 0.69 0.049 13. LP ( 3)Cl 2 / 79. BD*( 1) C 1 - H 4 1.10 0.69 0.025 13. LP ( 3)Cl 2 / 80. BD*( 1) C 1 - H 5 1.10 0.69 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3Cl) 1. BD ( 1) C 1 -Cl 2 1.99744 -0.65674 2. BD ( 1) C 1 - H 3 1.99682 -0.55149 37(v),77(g) 3. BD ( 1) C 1 - H 4 1.99682 -0.55149 77(g),36(v) 4. BD ( 1) C 1 - H 5 1.99682 -0.55149 77(g),36(v) 5. CR ( 1) C 1 1.99920 -10.10994 77(g),63(v),68(v),73(v) 6. CR ( 1)Cl 2 2.00000 -100.33880 7. CR ( 2)Cl 2 1.99982 -10.40679 16(v) 8. CR ( 3)Cl 2 1.99999 -7.20791 9. CR ( 4)Cl 2 1.99999 -7.20791 10. CR ( 5)Cl 2 1.99996 -7.21639 11. LP ( 1)Cl 2 1.99805 -0.89873 16(v) 12. LP ( 2)Cl 2 1.97779 -0.31424 79(v),80(v),14(v) 13. LP ( 3)Cl 2 1.97779 -0.31424 78(v),79(v),80(v),15(v) 14. RY*( 1) C 1 0.00231 1.17614 15. RY*( 2) C 1 0.00231 1.17614 16. RY*( 3) C 1 0.00138 0.80619 17. RY*( 4) C 1 0.00007 1.00794 18. RY*( 5) C 1 0.00000 1.76085 19. RY*( 6) C 1 0.00000 0.57869 20. RY*( 7) C 1 0.00000 1.50512 21. RY*( 8) C 1 0.00000 1.65520 22. RY*( 9) C 1 0.00000 0.57868 23. RY*( 10) C 1 0.00000 1.11371 24. RY*( 11) C 1 0.00001 2.02968 25. RY*( 12) C 1 0.00000 0.65113 26. RY*( 13) C 1 0.00000 1.52133 27. RY*( 14) C 1 0.00000 3.01810 28. RY*( 15) C 1 0.00000 23.03609 29. RY*( 16) C 1 0.00000 3.15771 30. RY*( 17) C 1 0.00000 1.50512 31. RY*( 18) C 1 0.00000 3.16452 32. RY*( 19) C 1 0.00000 1.62221 33. RY*( 20) C 1 0.00000 3.01607 34. RY*( 21) C 1 0.00000 1.03275 35. RY*( 22) C 1 0.00000 3.18636 36. RY*( 1)Cl 2 0.00280 0.55000 37. RY*( 2)Cl 2 0.00280 0.55000 38. RY*( 3)Cl 2 0.00086 0.67962 39. RY*( 4)Cl 2 0.00005 0.88564 40. RY*( 5)Cl 2 0.00000 0.56505 41. RY*( 6)Cl 2 0.00000 0.28127 42. RY*( 7)Cl 2 0.00000 5.64826 43. RY*( 8)Cl 2 0.00000 22.31523 44. RY*( 9)Cl 2 0.00000 0.55999 45. RY*( 10)Cl 2 0.00000 0.28118 46. RY*( 11)Cl 2 0.00000 5.64826 47. RY*( 12)Cl 2 0.00000 22.31523 48. RY*( 13)Cl 2 0.00001 0.70026 49. RY*( 14)Cl 2 0.00000 0.36786 50. RY*( 15)Cl 2 0.00000 6.45587 51. RY*( 16)Cl 2 0.00000 22.13211 52. RY*( 17)Cl 2 0.00000 0.53003 53. RY*( 18)Cl 2 0.00000 2.32300 54. RY*( 19)Cl 2 0.00000 1.58553 55. RY*( 20)Cl 2 0.00000 2.48209 56. RY*( 21)Cl 2 0.00000 14.23943 57. RY*( 22)Cl 2 0.00000 2.48181 58. RY*( 23)Cl 2 0.00000 0.53532 59. RY*( 24)Cl 2 0.00000 2.32305 60. RY*( 25)Cl 2 0.00000 210.27723 61. RY*( 26)Cl 2 0.00000 2.45493 62. RY*( 1) H 3 0.00092 0.61536 63. RY*( 2) H 3 0.00011 2.16401 64. RY*( 3) H 3 0.00009 2.12226 65. RY*( 4) H 3 0.00007 1.74731 66. RY*( 5) H 3 0.00000 2.22246 67. RY*( 1) H 4 0.00092 0.61536 68. RY*( 2) H 4 0.00011 2.16401 69. RY*( 3) H 4 0.00009 2.12226 70. RY*( 4) H 4 0.00007 1.74731 71. RY*( 5) H 4 0.00000 2.22246 72. RY*( 1) H 5 0.00092 0.61536 73. RY*( 2) H 5 0.00011 2.16401 74. RY*( 3) H 5 0.00009 2.12226 75. RY*( 4) H 5 0.00007 1.74731 76. RY*( 5) H 5 0.00000 2.22246 77. BD*( 1) C 1 -Cl 2 0.00273 0.10129 78. BD*( 1) C 1 - H 3 0.01353 0.37083 79. BD*( 1) C 1 - H 4 0.01353 0.37083 80. BD*( 1) C 1 - H 5 0.01353 0.37083 ------------------------------- Total Lewis 25.94051 ( 99.7712%) Valence non-Lewis 0.04333 ( 0.1666%) Rydberg non-Lewis 0.01616 ( 0.0622%) ------------------------------- Total unit 1 26.00000 (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)\C1H3Cl1\ESSELMAN\07-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH3Cl chl oromethane\\0,1\C\Cl,1,1.80574\H,1,1.085893103,2,108.1121355\H,1,1.085 892404,2,108.1121475,3,119.9999915,0\H,1,1.085892404,2,108.1121475,3,- 119.9999915,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-500.1545938\RMSD =8.967e-09\Dipole=-0.0000002,0.,-0.7930256\Quadrupole=-0.4920883,-0.49 20881,0.9841764,0.,-0.0000004,0.\PG=C03 [C3(C1Cl1),X(H3)]\\@ The archive entry for this job was punched. 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 1 minutes 14.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 17:48:33 2026.