Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/103397/Gau-22830.inp" -scrdir="/scratch/webmo-13362/103397/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22831. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------- CH3Br methyl bromide -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Br 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 1.96509 B2 1.08837 B3 1.08837 B4 1.08837 A1 107.71441 A2 107.71441 A3 107.71441 D1 120. D2 -120. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.965092 3 1 0 1.036764 0.000000 -0.331161 4 1 0 -0.518382 -0.897864 -0.331161 5 1 0 -0.518382 0.897864 -0.331161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.965092 0.000000 3 H 1.088369 2.519456 0.000000 4 H 1.088369 2.519456 1.795728 0.000000 5 H 1.088369 2.519456 1.795728 1.795728 0.000000 Stoichiometry CH3Br Framework group C3V[C3(CBr),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 -1.540562 2 35 0 0.000000 0.000000 0.424530 3 1 0 0.000000 1.036764 -1.871723 4 1 0 0.897864 -0.518382 -1.871723 5 1 0 -0.897864 -0.518382 -1.871723 --------------------------------------------------------------------- Rotational constants (GHZ): 155.5073717 9.3609088 9.3609088 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 123 primitive gaussians, 51 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 88.2403164596 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= 51 RedAO= T EigKep= 1.07D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (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=1905251. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2611.61664685 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.89630 -61.85916 -56.38010 -56.37626 -56.37626 Alpha occ. eigenvalues -- -10.24106 -8.57127 -6.52556 -6.51227 -6.51227 Alpha occ. eigenvalues -- -2.64114 -2.63740 -2.63740 -2.62680 -2.62680 Alpha occ. eigenvalues -- -0.79603 -0.66916 -0.44638 -0.44638 -0.38188 Alpha occ. eigenvalues -- -0.27220 -0.27220 Alpha virt. eigenvalues -- 0.00278 0.10394 0.14474 0.14474 0.28472 Alpha virt. eigenvalues -- 0.42948 0.42948 0.45267 0.48341 0.48341 Alpha virt. eigenvalues -- 0.51443 0.51443 0.53722 0.66902 0.66902 Alpha virt. eigenvalues -- 0.77905 0.87035 0.87035 0.96205 1.22533 Alpha virt. eigenvalues -- 1.55619 1.69505 1.69505 2.08701 2.21028 Alpha virt. eigenvalues -- 2.21028 4.12616 8.60192 72.53667 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -482.89630 -61.85916 -56.38010 -56.37626 -56.37626 1 1 C 1S 0.00000 -0.00001 0.00017 0.00000 0.00000 2 2S 0.00001 0.00012 0.00194 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00006 4 2PY 0.00000 0.00000 0.00000 0.00006 0.00000 5 2PZ -0.00032 -0.00278 -0.00044 0.00000 0.00000 6 3S -0.00005 -0.00041 -0.00236 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00078 8 3PY 0.00000 0.00000 0.00000 -0.00078 0.00000 9 3PZ 0.00055 0.00486 0.00071 0.00000 0.00000 10 4XX -0.00003 -0.00029 0.00061 0.00006 0.00000 11 4YY -0.00003 -0.00029 0.00061 -0.00006 0.00000 12 4ZZ -0.00014 -0.00127 -0.00194 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00007 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 2 Br 1S 0.99474 -0.42173 -0.00034 0.00000 0.00000 17 2S 0.03179 1.16512 0.00183 0.00000 0.00000 18 3S -0.04172 -0.27267 -0.00243 0.00000 0.00000 19 4S -0.04189 -0.39536 -0.00159 0.00000 0.00000 20 5S -0.02408 -0.21038 0.00081 0.00000 0.00000 21 6S -0.01776 -0.15538 -0.00855 0.00000 0.00000 22 7PX 0.00000 0.00000 0.00000 0.00000 0.97714 23 7PY 0.00000 0.00000 0.00000 0.97714 0.00000 24 7PZ -0.00002 -0.00108 0.97704 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00000 0.00000 0.06113 26 8PY 0.00000 0.00000 0.00000 0.06113 0.00000 27 8PZ 0.00004 0.00025 0.06143 0.00000 0.00000 28 9PX 0.00000 0.00000 0.00000 0.00000 -0.01789 29 9PY 0.00000 0.00000 0.00000 -0.01789 0.00000 30 9PZ -0.00017 -0.00144 -0.01890 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00000 0.00000 0.00775 32 10PY 0.00000 0.00000 0.00000 0.00775 0.00000 33 10PZ 0.00051 0.00451 0.00894 0.00000 0.00000 34 11XX 0.03981 0.35382 0.00235 0.00000 0.00000 35 11YY 0.03981 0.35382 0.00235 0.00000 0.00000 36 11ZZ 0.03981 0.35395 0.00229 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 39 11YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 40 12XX 0.01001 0.08742 0.00291 -0.00001 0.00000 41 12YY 0.01001 0.08742 0.00291 0.00001 0.00000 42 12ZZ 0.00992 0.08654 0.00292 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00000 0.00000 -0.00002 44 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 45 12YZ 0.00000 0.00000 0.00000 -0.00025 0.00000 46 3 H 1S 0.00002 0.00014 -0.00021 0.00030 0.00000 47 2S 0.00037 0.00323 0.00174 -0.00052 0.00000 48 4 H 1S 0.00002 0.00014 -0.00021 -0.00015 0.00026 49 2S 0.00037 0.00323 0.00174 0.00026 -0.00045 50 5 H 1S 0.00002 0.00014 -0.00021 -0.00015 -0.00026 51 2S 0.00037 0.00323 0.00174 0.00026 0.00045 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -10.24106 -8.57127 -6.52556 -6.51227 -6.51227 1 1 C 1S 0.99293 -0.00001 -0.00009 0.00000 0.00000 2 2S 0.04959 -0.00017 -0.00129 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00005 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 5 2PZ 0.00051 0.00397 0.00039 0.00000 0.00000 6 3S -0.01513 0.00006 0.00152 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00055 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00055 9 3PZ -0.00096 -0.00725 -0.00065 0.00000 0.00000 10 4XX -0.00906 0.00036 -0.00035 0.00000 -0.00003 11 4YY -0.00906 0.00036 -0.00035 0.00000 0.00003 12 4ZZ -0.00946 0.00207 0.00125 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00003 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 16 2 Br 1S 0.00000 0.16793 0.00106 0.00000 0.00000 17 2S -0.00005 -0.93912 -0.00645 0.00000 0.00000 18 3S 0.00016 0.86207 0.00718 0.00000 0.00000 19 4S -0.00009 1.24528 0.00755 0.00000 0.00000 20 5S -0.00131 0.30460 0.00031 0.00000 0.00000 21 6S 0.00500 0.22835 0.00728 0.00000 0.00000 22 7PX 0.00000 0.00000 0.00000 -0.43173 0.00000 23 7PY 0.00000 0.00000 0.00000 0.00000 -0.43173 24 7PZ 0.00000 0.00280 -0.43157 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00000 1.05963 0.00000 26 8PY 0.00000 0.00000 0.00000 0.00000 1.05963 27 8PZ 0.00000 -0.00693 1.05902 0.00000 0.00000 28 9PX 0.00000 0.00000 0.00000 0.02634 0.00000 29 9PY 0.00000 0.00000 0.00000 0.00000 0.02634 30 9PZ -0.00012 0.00175 0.02810 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00000 -0.00635 0.00000 32 10PY 0.00000 0.00000 0.00000 0.00000 -0.00635 33 10PZ -0.00197 -0.00676 -0.00764 0.00000 0.00000 34 11XX -0.00008 -0.43691 -0.00215 0.00000 -0.00001 35 11YY -0.00008 -0.43691 -0.00215 0.00000 0.00001 36 11ZZ -0.00010 -0.43444 -0.00626 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00000 -0.00001 0.00000 38 11XZ 0.00000 0.00000 0.00000 -0.00258 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00258 40 12XX -0.00091 -0.12684 -0.00257 0.00000 0.00001 41 12YY -0.00091 -0.12684 -0.00257 0.00000 -0.00001 42 12ZZ -0.00032 -0.12535 -0.00267 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00000 0.00001 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00014 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00014 46 3 H 1S -0.00010 -0.00014 0.00009 0.00000 -0.00019 47 2S 0.00253 -0.00475 -0.00131 0.00000 0.00040 48 4 H 1S -0.00010 -0.00014 0.00009 -0.00016 0.00009 49 2S 0.00253 -0.00475 -0.00131 0.00035 -0.00020 50 5 H 1S -0.00010 -0.00014 0.00009 0.00016 0.00009 51 2S 0.00253 -0.00475 -0.00131 -0.00035 -0.00020 11 12 13 14 15 (A1)--O (E)--O (E)--O (E)--O (E)--O Eigenvalues -- -2.64114 -2.63740 -2.63740 -2.62680 -2.62680 1 1 C 1S -0.00060 0.00000 0.00000 0.00000 0.00000 2 2S 0.00085 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00044 0.00010 0.00000 4 2PY 0.00000 -0.00044 0.00000 0.00000 0.00010 5 2PZ 0.00149 0.00000 0.00000 0.00000 0.00000 6 3S -0.00730 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00233 -0.00064 0.00000 8 3PY 0.00000 0.00233 0.00000 0.00000 -0.00064 9 3PZ -0.00329 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00014 -0.00013 0.00000 0.00000 -0.00004 11 4YY 0.00014 0.00013 0.00000 0.00000 0.00004 12 4ZZ 0.00204 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00015 -0.00005 0.00000 14 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 15 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 16 2 Br 1S -0.00052 0.00000 0.00000 0.00000 0.00000 17 2S 0.00327 0.00000 0.00000 0.00000 0.00000 18 3S -0.00388 0.00000 0.00000 0.00000 0.00000 19 4S -0.00514 0.00000 0.00000 0.00000 0.00000 20 5S -0.00178 0.00000 0.00000 0.00000 0.00000 21 6S 0.01215 0.00000 0.00000 0.00000 0.00000 22 7PX 0.00000 0.00000 -0.00119 0.00000 0.00000 23 7PY 0.00000 -0.00119 0.00000 0.00000 0.00000 24 7PZ -0.00131 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00315 0.00001 0.00000 26 8PY 0.00000 0.00315 0.00000 0.00000 0.00001 27 8PZ 0.00343 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 -0.00083 -0.00001 0.00000 29 9PY 0.00000 -0.00083 0.00000 0.00000 -0.00001 30 9PZ -0.00038 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 -0.00058 0.00006 0.00000 32 10PY 0.00000 -0.00058 0.00000 0.00000 0.00006 33 10PZ -0.00490 0.00000 0.00000 0.00000 0.00000 34 11XX -0.49592 0.00028 0.00000 0.00000 0.86231 35 11YY -0.49592 -0.00028 0.00000 0.00000 -0.86231 36 11ZZ 0.99691 0.00000 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00032 0.99572 0.00000 38 11XZ 0.00000 0.00000 0.99551 -0.00031 0.00000 39 11YZ 0.00000 0.99551 0.00000 0.00000 -0.00031 40 12XX -0.01409 -0.00001 0.00000 0.00000 0.01815 41 12YY -0.01409 0.00001 0.00000 0.00000 -0.01815 42 12ZZ 0.02149 0.00000 0.00000 0.00000 0.00000 43 12XY 0.00000 0.00000 -0.00001 0.02096 0.00000 44 12XZ 0.00000 0.00000 0.02205 -0.00006 0.00000 45 12YZ 0.00000 0.02205 0.00000 0.00000 -0.00006 46 3 H 1S 0.00053 -0.00037 0.00000 0.00000 -0.00006 47 2S 0.00020 -0.00083 0.00000 0.00000 0.00073 48 4 H 1S 0.00053 0.00019 -0.00032 -0.00005 0.00003 49 2S 0.00020 0.00041 -0.00072 0.00063 -0.00036 50 5 H 1S 0.00053 0.00019 0.00032 0.00005 0.00003 51 2S 0.00020 0.00041 0.00072 -0.00063 -0.00036 16 17 18 19 20 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -0.79603 -0.66916 -0.44638 -0.44638 -0.38188 1 1 C 1S 0.13055 -0.15027 0.00000 0.00000 0.00658 2 2S -0.25333 0.29989 0.00000 0.00000 -0.01089 3 2PX 0.00000 0.00000 0.45288 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.45288 0.00000 5 2PZ -0.05158 -0.10923 0.00000 0.00000 -0.36994 6 3S -0.22219 0.30211 0.00000 0.00000 -0.05791 7 3PX 0.00000 0.00000 0.20557 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20557 0.00000 9 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-0.00001 47 2S 0.00014 0.00000 0.00000 -0.00001 0.00002 48 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 49 2S 0.00014 0.00000 -0.00001 0.00000 0.00014 50 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 51 2S 0.00014 0.00000 -0.00001 0.00000 0.00014 41 42 43 44 45 41 12YY 0.05359 42 12ZZ 0.01756 0.06775 43 12XY 0.00000 0.00000 0.00089 44 12XZ 0.00000 0.00000 0.00000 0.00258 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00258 46 3 H 1S -0.00001 -0.00005 0.00000 0.00000 0.00031 47 2S 0.00019 -0.00090 0.00000 0.00000 0.00071 48 4 H 1S -0.00001 -0.00005 0.00001 0.00023 0.00008 49 2S 0.00005 -0.00090 0.00002 0.00053 0.00018 50 5 H 1S -0.00001 -0.00005 0.00001 0.00023 0.00008 51 2S 0.00005 -0.00090 0.00002 0.00053 0.00018 46 47 48 49 50 46 3 H 1S 0.21217 47 2S 0.09671 0.11639 48 4 H 1S -0.00045 -0.00617 0.21217 49 2S -0.00617 -0.01570 0.09671 0.11639 50 5 H 1S -0.00045 -0.00617 -0.00045 -0.00617 0.21217 51 2S -0.00617 -0.01570 -0.00617 -0.01570 0.09671 51 51 2S 0.11639 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.69089 3 2PX 0.75978 4 2PY 0.75978 5 2PZ 0.53768 6 3S 0.68141 7 3PX 0.35825 8 3PY 0.35825 9 3PZ 0.29210 10 4XX 0.00849 11 4YY 0.00849 12 4ZZ -0.00433 13 4XY 0.00703 14 4XZ 0.00608 15 4YZ 0.00608 16 2 Br 1S 2.00257 17 2S 2.18231 18 3S 0.74366 19 4S 1.67354 20 5S 1.18046 21 6S 0.84286 22 7PX 1.99747 23 7PY 1.99747 24 7PZ 1.99658 25 8PX 1.99424 26 8PY 1.99424 27 8PZ 1.99105 28 9PX 1.04499 29 9PY 1.04499 30 9PZ 0.72960 31 10PX 0.94722 32 10PY 0.94722 33 10PZ 0.44337 34 11XX 1.05459 35 11YY 1.05459 36 11ZZ 1.05426 37 11XY 1.99101 38 11XZ 1.99067 39 11YZ 1.99067 40 12XX 0.04667 41 12YY 0.04667 42 12ZZ 0.10918 43 12XY 0.00906 44 12XZ 0.01756 45 12YZ 0.01756 46 3 H 1S 0.52474 47 2S 0.27589 48 4 H 1S 0.52474 49 2S 0.27589 50 5 H 1S 0.52474 51 2S 0.27589 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091805 0.251787 0.372746 0.372746 0.372746 2 Br 0.251787 34.995850 -0.037116 -0.037116 -0.037116 3 H 0.372746 -0.037116 0.521980 -0.028492 -0.028492 4 H 0.372746 -0.037116 -0.028492 0.521980 -0.028492 5 H 0.372746 -0.037116 -0.028492 -0.028492 0.521980 Mulliken charges: 1 1 C -0.461830 2 Br -0.136289 3 H 0.199373 4 H 0.199373 5 H 0.199373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.136289 2 Br -0.136289 Electronic spatial extent (au): = 176.3865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9382 Tot= 1.9382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4984 YY= -25.4984 ZZ= -21.5830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3051 YY= -1.3051 ZZ= 2.6102 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7749 ZZZ= 10.7188 XYY= 0.0000 XXY= -0.7749 XXZ= 2.4418 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4418 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3284 YYYY= -34.3284 ZZZZ= -153.9559 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.4327 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4428 XXZZ= -30.6780 YYZZ= -30.6780 XXYZ= 1.4327 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.824031645958D+01 E-N=-6.402698112681D+03 KE= 2.595568445987D+03 Symmetry A' KE= 2.216464393880D+03 Symmetry A" KE= 3.791040521070D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.896304 583.622253 2 (A1)--O -61.859161 119.621386 3 (A1)--O -56.380102 117.132326 4 (E)--O -56.376259 117.148875 5 (E)--O -56.376259 117.148875 6 (A1)--O -10.241058 15.883736 7 (A1)--O -8.571275 27.626018 8 (A1)--O -6.525558 26.132263 9 (E)--O -6.512274 26.150968 10 (E)--O -6.512274 26.150968 11 (A1)--O -2.641140 21.385981 12 (E)--O -2.637402 21.397100 13 (E)--O -2.637402 21.397100 14 (E)--O -2.626803 21.404745 15 (E)--O -2.626803 21.404745 16 (A1)--O -0.796034 2.690770 17 (A1)--O -0.669161 2.486799 18 (E)--O -0.446380 1.037247 19 (E)--O -0.446380 1.037247 20 (A1)--O -0.381881 2.098639 21 (E)--O -0.272196 2.413091 22 (E)--O -0.272196 2.413091 23 (A1)--V 0.002776 2.270797 24 (A1)--V 0.103942 1.048640 25 (E)--V 0.144741 0.885336 26 (E)--V 0.144741 0.885336 27 (A1)--V 0.284721 1.561326 28 (E)--V 0.429482 1.902479 29 (E)--V 0.429482 1.902479 30 (A1)--V 0.452668 2.316310 31 (E)--V 0.483409 2.123132 32 (E)--V 0.483409 2.123132 33 (E)--V 0.514430 3.317744 34 (E)--V 0.514430 3.317744 35 (A1)--V 0.537215 2.654096 36 (E)--V 0.669024 2.068960 37 (E)--V 0.669024 2.068960 38 (A1)--V 0.779054 2.919350 39 (E)--V 0.870349 2.584932 40 (E)--V 0.870349 2.584932 41 (A1)--V 0.962055 2.822221 42 (A1)--V 1.225334 2.195606 43 (A1)--V 1.556194 6.477669 44 (E)--V 1.695052 2.936408 45 (E)--V 1.695052 2.936408 46 (A1)--V 2.087010 3.623655 47 (E)--V 2.210281 3.602567 48 (E)--V 2.210281 3.602567 49 (A1)--V 4.126156 10.126409 50 (A1)--V 8.601919 33.221045 51 (A1)--V 72.536673 334.852658 Total kinetic energy from orbitals= 2.595568445987D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/103397/Gau-22831.EIn" output file "/scratch/webmo-13362/103397/Gau-22831.EOu" message file "/scratch/webmo-13362/103397/Gau-22831.EMs" fchk file "/scratch/webmo-13362/103397/Gau-22831.EFC" mat. el file "/scratch/webmo-13362/103397/Gau-22831.EUF" Writing Wrt12E file "/scratch/webmo-13362/103397/Gau-22831.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1326 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH3Br methyl bromide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.24103 2 C 1 s Val( 2s) 1.21215 -0.29491 3 C 1 s Ryd( 3s) 0.00019 1.08486 4 C 1 s Ryd( 4s) 0.00000 4.08306 5 C 1 px Val( 2p) 1.27274 -0.12499 6 C 1 px Ryd( 3p) 0.00085 0.56691 7 C 1 py Val( 2p) 1.27274 -0.12499 8 C 1 py Ryd( 3p) 0.00085 0.56691 9 C 1 pz Val( 2p) 0.95296 -0.16081 10 C 1 pz Ryd( 3p) 0.00078 0.57254 11 C 1 dxy Ryd( 3d) 0.00119 1.99500 12 C 1 dxz Ryd( 3d) 0.00087 1.77602 13 C 1 dyz Ryd( 3d) 0.00087 1.77602 14 C 1 dx2y2 Ryd( 3d) 0.00119 1.99500 15 C 1 dz2 Ryd( 3d) 0.00189 1.92954 16 Br 2 s Cor( 2s) 2.00000 -51.29648 17 Br 2 s Cor( 1s) 2.00000 -474.96826 18 Br 2 s Cor( 3s) 1.99995 -27.03001 19 Br 2 s Val( 4s) 1.89201 -0.71098 20 Br 2 s Ryd( 5s) 0.00251 0.44489 21 Br 2 s Ryd( 6s) 0.00000 2.38280 22 Br 2 s Ryd( 8s) 0.00000 65.35759 23 Br 2 s Ryd( 7s) 0.00000 14.85411 24 Br 2 px Cor( 2p) 2.00000 -24.07321 25 Br 2 px Cor( 3p) 2.00000 -38.81523 26 Br 2 px Val( 4p) 1.98533 -0.27599 27 Br 2 px Ryd( 5p) 0.00093 0.53460 28 Br 2 py Cor( 2p) 2.00000 -24.07321 29 Br 2 py Cor( 3p) 2.00000 -38.81523 30 Br 2 py Val( 4p) 1.98533 -0.27599 31 Br 2 py Ryd( 5p) 0.00093 0.53460 32 Br 2 pz Cor( 2p) 2.00000 -24.08477 33 Br 2 pz Cor( 3p) 1.99999 -38.82055 34 Br 2 pz Val( 4p) 1.15235 -0.22628 35 Br 2 pz Ryd( 5p) 0.00340 0.55156 36 Br 2 dxy Cor( 3d) 2.00000 -2.62680 37 Br 2 dxy Ryd( 4d) 0.00002 0.49107 38 Br 2 dxz Cor( 3d) 2.00000 -2.63742 39 Br 2 dxz Ryd( 4d) 0.00130 0.59595 40 Br 2 dyz Cor( 3d) 2.00000 -2.63742 41 Br 2 dyz Ryd( 4d) 0.00130 0.59595 42 Br 2 dx2y2 Cor( 3d) 2.00000 -2.62680 43 Br 2 dx2y2 Ryd( 4d) 0.00002 0.49107 44 Br 2 dz2 Cor( 3d) 1.99999 -2.64114 45 Br 2 dz2 Ryd( 4d) 0.00490 0.93340 46 H 3 s Val( 1s) 0.74922 0.08858 47 H 3 s Ryd( 2s) 0.00094 0.59610 48 H 4 s Val( 1s) 0.74922 0.08858 49 H 4 s Ryd( 2s) 0.00094 0.59610 50 H 5 s Val( 1s) 0.74922 0.08858 51 H 5 s Ryd( 2s) 0.00094 0.59610 Population inversion found on atom Br 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.71926 2.00000 4.71058 0.00868 6.71926 Br 2 -0.03024 27.99992 7.01501 0.01530 35.03024 H 3 0.24983 0.00000 0.74922 0.00094 0.75017 H 4 0.24983 0.00000 0.74922 0.00094 0.75017 H 5 0.24983 0.00000 0.74922 0.00094 0.75017 ==================================================================== * Total * 0.00000 29.99992 13.97326 0.02682 44.00000 Natural Population --------------------------------------------------------- Core 29.99992 ( 99.9997% of 30) Valence 13.97326 ( 99.8090% of 14) Natural Minimal Basis 43.97318 ( 99.9390% of 44) Natural Rydberg Basis 0.02682 ( 0.0610% of 44) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.21)2p( 3.50)3d( 0.01) Br 2 [core]4s( 1.89)4p( 5.12)4d( 0.01)5p( 0.01) H 3 1s( 0.75) H 4 1s( 0.75) H 5 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 43.96342 0.03658 15 4 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 29.99992 (100.000% of 30) Valence Lewis 13.96351 ( 99.739% of 14) ================== ============================= Total Lewis 43.96342 ( 99.917% of 44) ----------------------------------------------------- Valence non-Lewis 0.02734 ( 0.062% of 44) Rydberg non-Lewis 0.00924 ( 0.021% of 44) ================== ============================= Total non-Lewis 0.03658 ( 0.083% of 44) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1)Br 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 3. (2.00000) CR ( 2)Br 2 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99995) CR ( 3)Br 2 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Br 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 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 6. (2.00000) CR ( 5)Br 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 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 7. (2.00000) CR ( 6)Br 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 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 8. (2.00000) CR ( 7)Br 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 0.0000 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. (2.00000) CR ( 8)Br 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 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 10. (1.99999) CR ( 9)Br 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 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 11. (2.00000) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 15. (1.99999) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 16. (1.99799) LP ( 1)Br 2 s( 88.81%)p 0.13( 11.19%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9424 0.0087 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 -0.3344 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 17. (1.98628) LP ( 2)Br 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 0.9998 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 -0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.98628) LP ( 3)Br 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 0.0000 0.9998 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.0000 0.0009 0.0000 0.0000 19. (1.99811) BD ( 1) C 1-Br 2 ( 47.13%) 0.6865* C 1 s( 16.42%)p 5.08( 83.42%)d 0.01( 0.15%) 0.0000 0.4051 0.0103 0.0002 0.0000 0.0000 0.0000 0.0000 0.9133 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0390 ( 52.87%) 0.7271*Br 2 s( 11.36%)p 7.76( 88.18%)d 0.04( 0.46%) 0.0000 0.0000 0.0000 -0.3337 0.0471 -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 -0.9374 -0.0557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0679 20. (1.99828) BD ( 1) C 1- H 3 ( 62.78%) 0.7923* C 1 s( 27.86%)p 2.59( 72.05%)d 0.00( 0.09%) 0.0000 0.5278 -0.0021 -0.0001 0.0000 0.0000 0.8160 0.0027 -0.2336 -0.0049 0.0000 0.0000 -0.0128 -0.0250 -0.0120 ( 37.22%) 0.6101* H 3 s(100.00%) 1.0000 0.0020 21. (1.99828) BD ( 1) C 1- H 4 ( 62.78%) 0.7923* C 1 s( 27.86%)p 2.59( 72.05%)d 0.00( 0.09%) 0.0000 0.5278 -0.0021 -0.0001 0.7067 0.0023 -0.4080 -0.0013 -0.2336 -0.0049 -0.0217 -0.0111 0.0064 0.0125 -0.0120 ( 37.22%) 0.6101* H 4 s(100.00%) 1.0000 0.0020 22. (1.99828) BD ( 1) C 1- H 5 ( 62.78%) 0.7923* C 1 s( 27.86%)p 2.59( 72.05%)d 0.00( 0.09%) 0.0000 0.5278 -0.0021 -0.0001 -0.7067 -0.0023 -0.4080 -0.0013 -0.2336 -0.0049 0.0217 0.0111 0.0064 0.0125 -0.0120 ( 37.22%) 0.6101* H 5 s(100.00%) 1.0000 0.0020 ---------------- non-Lewis ---------------------------------------------------- 23. (0.00108) BD*( 1) C 1-Br 2 ( 52.87%) 0.7271* C 1 s( 16.42%)p 5.08( 83.42%)d 0.01( 0.15%) 0.0000 0.4051 0.0103 0.0002 0.0000 0.0000 0.0000 0.0000 0.9133 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0390 ( 47.13%) -0.6865*Br 2 s( 11.36%)p 7.76( 88.18%)d 0.04( 0.46%) 0.0000 0.0000 0.0000 -0.3337 0.0471 -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 -0.9374 -0.0557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0679 24. (0.00875) BD*( 1) C 1- H 3 ( 37.22%) 0.6101* C 1 s( 27.86%)p 2.59( 72.05%)d 0.00( 0.09%) 0.0000 -0.5278 0.0021 0.0001 0.0000 0.0000 -0.8160 -0.0027 0.2336 0.0049 0.0000 0.0000 0.0128 0.0250 0.0120 ( 62.78%) -0.7923* H 3 s(100.00%) -1.0000 -0.0020 25. (0.00875) BD*( 1) C 1- H 4 ( 37.22%) 0.6101* C 1 s( 27.86%)p 2.59( 72.05%)d 0.00( 0.09%) 0.0000 -0.5278 0.0021 0.0001 -0.7067 -0.0023 0.4080 0.0013 0.2336 0.0049 0.0217 0.0111 -0.0064 -0.0125 0.0120 ( 62.78%) -0.7923* H 4 s(100.00%) -1.0000 -0.0020 26. (0.00875) BD*( 1) C 1- H 5 ( 37.22%) 0.6101* C 1 s( 27.86%)p 2.59( 72.05%)d 0.00( 0.09%) 0.0000 -0.5278 0.0021 0.0001 0.7067 0.0023 0.4080 0.0013 0.2336 0.0049 -0.0217 -0.0111 -0.0064 -0.0125 0.0120 ( 62.78%) -0.7923* H 5 s(100.00%) -1.0000 -0.0020 27. (0.00147) RY ( 1) C 1 s( 0.00%)p 1.00( 57.90%)d 0.73( 42.10%) 0.0000 0.0000 0.0000 0.0000 -0.0152 0.7608 0.0000 0.0000 0.0000 0.0000 -0.0871 -0.6430 0.0000 0.0000 0.0000 28. (0.00147) RY ( 2) C 1 s( 0.00%)p 1.00( 57.90%)d 0.73( 42.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.7608 0.0000 0.0000 0.0000 0.0000 -0.6430 -0.0871 0.0000 29. (0.00067) RY ( 3) C 1 s( 11.13%)p 7.99( 88.87%)d 0.00( 0.00%) 0.0000 -0.0113 0.3330 -0.0160 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.9427 0.0000 0.0000 0.0000 0.0000 -0.0066 30. (0.00001) RY ( 4) C 1 s( 13.14%)p 0.09( 1.24%)d 6.52( 85.62%) 31. (0.00000) RY ( 5) C 1 s( 77.63%)p 0.12( 9.24%)d 0.17( 13.13%) 32. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 33. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 41.81%)d 1.39( 58.19%) 34. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 41.81%)d 1.39( 58.19%) 35. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 36. (0.00000) RY (10) C 1 s( 98.11%)p 0.01( 0.84%)d 0.01( 1.05%) 37. (0.00129) RY ( 1)Br 2 s( 0.00%)p 1.00( 37.49%)d 1.67( 62.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 -0.6122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1066 0.0000 0.7834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00129) RY ( 2)Br 2 s( 0.00%)p 1.00( 37.49%)d 1.67( 62.51%) 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 -0.6122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7834 0.0000 0.1066 0.0000 0.0000 39. (0.00018) RY ( 3)Br 2 s( 30.08%)p 1.43( 43.10%)d 0.89( 26.83%) 0.0000 0.0000 0.0000 0.0225 0.5444 0.0594 0.0152 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0954 -0.6495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5179 40. (0.00001) RY ( 4)Br 2 s( 10.30%)p 4.64( 47.81%)d 4.07( 41.89%) 41. (0.00000) RY ( 5)Br 2 s( 77.78%)p 0.12( 9.65%)d 0.16( 12.57%) 42. (0.00000) RY ( 6)Br 2 s( 0.00%)p 1.00( 1.47%)d67.07( 98.53%) 43. (0.00000) RY ( 7)Br 2 s( 92.19%)p 0.00( 0.05%)d 0.08( 7.77%) 44. (0.00000) RY ( 8)Br 2 s( 0.00%)p 1.00( 61.07%)d 0.64( 38.93%) 45. (0.00000) RY ( 9)Br 2 s( 0.00%)p 1.00( 61.07%)d 0.64( 38.93%) 46. (0.00000) RY (10)Br 2 s( 90.37%)p 0.00( 0.01%)d 0.11( 9.62%) 47. (0.00000) RY (11)Br 2 s( 0.00%)p 1.00( 1.47%)d67.07( 98.53%) 48. (0.00000) RY (12)Br 2 s( 99.12%)p 0.00( 0.00%)d 0.01( 0.88%) 49. (0.00095) RY ( 1) H 3 s(100.00%) -0.0020 1.0000 50. (0.00095) RY ( 1) H 4 s(100.00%) -0.0020 1.0000 51. (0.00095) RY ( 1) H 5 s(100.00%) -0.0020 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 17. LP ( 2)Br 2 -- -- 91.1 179.9 -- -- -- -- 18. LP ( 3)Br 2 -- -- 91.1 270.0 -- -- -- -- 20. BD ( 1) C 1- H 3 107.7 90.0 106.4 90.0 1.4 -- -- -- 21. BD ( 1) C 1- H 4 107.7 330.0 106.4 330.0 1.4 -- -- -- 22. BD ( 1) C 1- H 5 107.7 210.0 106.4 210.0 1.4 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 17. LP ( 2)Br 2 25. BD*( 1) C 1- H 4 1.90 0.73 0.033 17. LP ( 2)Br 2 26. BD*( 1) C 1- H 5 1.90 0.73 0.033 17. LP ( 2)Br 2 27. RY ( 1) C 1 0.66 1.33 0.026 18. LP ( 3)Br 2 24. BD*( 1) C 1- H 3 2.54 0.73 0.038 18. LP ( 3)Br 2 25. BD*( 1) C 1- H 4 0.63 0.73 0.019 18. LP ( 3)Br 2 26. BD*( 1) C 1- H 5 0.63 0.73 0.019 18. LP ( 3)Br 2 28. RY ( 2) C 1 0.66 1.33 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH3Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.24103 2. CR ( 1)Br 2 2.00000 -51.29648 3. CR ( 2)Br 2 2.00000 -474.96826 4. CR ( 3)Br 2 1.99995 -27.03001 5. CR ( 4)Br 2 2.00000 -24.07321 6. CR ( 5)Br 2 2.00000 -38.81523 7. CR ( 6)Br 2 2.00000 -24.07321 8. CR ( 7)Br 2 2.00000 -38.81523 9. CR ( 8)Br 2 2.00000 -24.08477 10. CR ( 9)Br 2 1.99999 -38.82055 11. CR (10)Br 2 2.00000 -2.62680 12. CR (11)Br 2 2.00000 -2.63742 13. CR (12)Br 2 2.00000 -2.63742 14. CR (13)Br 2 2.00000 -2.62680 15. CR (14)Br 2 1.99999 -2.64114 16. LP ( 1)Br 2 1.99799 -0.68453 17. LP ( 2)Br 2 1.98628 -0.27614 25(v),26(v),27(v) 18. LP ( 3)Br 2 1.98628 -0.27614 24(v),28(v),25(v),26(v) 19. BD ( 1) C 1-Br 2 1.99811 -0.51299 20. BD ( 1) C 1- H 3 1.99828 -0.51794 21. BD ( 1) C 1- H 4 1.99828 -0.51794 22. BD ( 1) C 1- H 5 1.99828 -0.51794 ------ non-Lewis ---------------------------------- 23. BD*( 1) C 1-Br 2 0.00108 0.05935 24. BD*( 1) C 1- H 3 0.00875 0.44924 25. BD*( 1) C 1- H 4 0.00875 0.44924 26. BD*( 1) C 1- H 5 0.00875 0.44924 27. RY ( 1) C 1 0.00147 1.05821 28. RY ( 2) C 1 0.00147 1.05821 29. RY ( 3) C 1 0.00067 0.65596 30. RY ( 4) C 1 0.00001 1.87965 31. RY ( 5) C 1 0.00000 1.35240 32. RY ( 6) C 1 0.00000 1.88114 33. RY ( 7) C 1 0.00000 1.39183 34. RY ( 8) C 1 0.00000 1.39183 35. RY ( 9) C 1 0.00000 1.88114 36. RY (10) C 1 0.00000 3.77807 37. RY ( 1)Br 2 0.00129 0.51665 38. RY ( 2)Br 2 0.00129 0.51665 39. RY ( 3)Br 2 0.00018 0.51070 40. RY ( 4)Br 2 0.00001 0.80796 41. RY ( 5)Br 2 0.00000 0.84126 42. RY ( 6)Br 2 0.00000 0.49193 43. RY ( 7)Br 2 0.00000 6.18584 44. RY ( 8)Br 2 0.00000 0.61319 45. RY ( 9)Br 2 0.00000 0.61319 46. RY (10)Br 2 0.00000 5.25659 47. RY (11)Br 2 0.00000 0.49193 48. RY (12)Br 2 0.00000 70.90999 49. RY ( 1) H 3 0.00095 0.59492 50. RY ( 1) H 4 0.00095 0.59492 51. RY ( 1) H 5 0.00095 0.59492 ------------------------------- Total Lewis 43.96342 ( 99.9169%) Valence non-Lewis 0.02734 ( 0.0621%) Rydberg non-Lewis 0.00924 ( 0.0210%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 901353 words of 99980081 available 2 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 2 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.03658, f(w)=0.73224 converged after 6 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.03658 0.00353 0.73224 0.76418 0.76419 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 0 1 1 1 1 2. Br 1 3 0 0 0 3. H 1 0 0 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 98.69 2 0.56 C 1-Br 2, ( C 1- H 3), (Br 2), H 3 3 0.37 C 1-Br 2, ( C 1- H 4), (Br 2), H 4 4 0.37 C 1-Br 2, ( C 1- H 5), (Br 2), H 5 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 1.0131 0.9944 0.9963 0.9963 c --- 0.9426 0.7402 0.7416 0.7416 i --- 0.0706 0.2542 0.2547 0.2547 2. Br t 1.0131 2.9869 0.0000 0.0000 0.0000 c 0.9426 --- 0.0000 0.0000 0.0000 i 0.0706 --- 0.0000 0.0000 0.0000 3. H t 0.9944 0.0000 0.0056 0.0000 0.0000 c 0.7402 0.0000 --- 0.0000 0.0000 i 0.2542 0.0000 --- 0.0000 0.0000 4. H t 0.9963 0.0000 0.0000 0.0037 0.0000 c 0.7416 0.0000 0.0000 --- 0.0000 i 0.2547 0.0000 0.0000 --- 0.0000 5. H t 0.9963 0.0000 0.0000 0.0000 0.0037 c 0.7416 0.0000 0.0000 0.0000 --- i 0.2547 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 3.1659 0.8341 2. Br 1.0131 0.9426 0.0706 3. H 0.9944 0.7402 0.2542 4. H 0.9963 0.7416 0.2547 5. H 0.9963 0.7416 0.2547 $NRTSTR STR ! Wgt = 98.69% LONE 2 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END $END Maximum scratch memory used by NBO was 1124300 words Maximum scratch memory used by G09NBO was 21644 words Read Unf file /scratch/webmo-13362/103397/Gau-22831.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH3Br methyl bromide NAtoms= 5 NBasis= 51 NBsUse= 51 ICharg= 0 Multip= 1 NE= 44 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -2611.61664685 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\C1H3Br1\BESSELMAN\05-Apr-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\CH3Br methyl bromide\\0,1\C\Br,1,1.965092\H,1,1.088369055,2,107.7144 137\H,1,1.088369086,2,107.7144131,3,119.9999989,0\H,1,1.088369086,2,10 7.7144131,3,-119.9999989,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-26 11.6166469\RMSD=3.445e-09\Dipole=0.,0.,-0.7625597\Quadrupole=-0.970312 8,-0.9703128,1.9406256,0.,0.,0.\PG=C03V [C3(C1Br1),3SGV(H1)]\\@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 5 20:57:27 2017.