Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134129/Gau-126910.inp" -scrdir="/scratch/webmo-1704971/134129/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 126911. 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). 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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 24-Apr-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------ CCl3Br ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Br 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Variables: B1 1.97066 B2 1.78827 B3 1.78827 B4 1.78827 A1 109.06391 A2 109.06392 A3 109.06392 D1 -120.00001 D2 120.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 1.970659 3 17 0 1.690188 0.000000 -0.584088 4 17 0 -0.845094 1.463745 -0.584088 5 17 0 -0.845094 -1.463745 -0.584088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Br 1.970659 0.000000 3 Cl 1.788266 3.063245 0.000000 4 Cl 1.788265 3.063244 2.927491 0.000000 5 Cl 1.788265 3.063244 2.927491 2.927490 0.000000 Stoichiometry CBrCl3 Framework group C3[C3(CBr),X(Cl3)] 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 -0.425919 2 35 0 0.000000 0.000000 1.544740 3 17 0 0.000000 1.690188 -1.010007 4 17 0 -1.463746 -0.845094 -1.010007 5 17 0 1.463746 -0.845094 -1.010007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6863376 1.1312214 1.1312214 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 267 primitive gaussians, 102 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 612.0211185944 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= 102 RedAO= T EigKep= 7.47D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) Virtual (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=14820918. 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) = -3990.36406555 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (?A) (?A) (?A) (A) (A) (E) (E) (A) (?A) (?A) (?A) (A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -482.94222-101.58519-101.58519-101.58519 -61.90465 Alpha occ. eigenvalues -- -56.42564 -56.42108 -56.42108 -10.42643 -9.50214 Alpha occ. eigenvalues -- -9.50214 -9.50212 -8.61627 -7.26716 -7.26714 Alpha occ. eigenvalues -- -7.26714 -7.25554 -7.25554 -7.25554 -7.25553 Alpha occ. eigenvalues -- -7.25552 -7.25552 -6.57172 -6.55634 -6.55634 Alpha occ. eigenvalues -- -2.68700 -2.68274 -2.68274 -2.67047 -2.67047 Alpha occ. eigenvalues -- -0.96882 -0.85902 -0.85902 -0.80293 -0.63090 Alpha occ. eigenvalues -- -0.50016 -0.50016 -0.48612 -0.37304 -0.37304 Alpha occ. eigenvalues -- -0.34856 -0.34856 -0.34370 -0.32357 -0.30416 Alpha occ. eigenvalues -- -0.30416 Alpha virt. eigenvalues -- -0.08696 -0.03354 -0.01470 -0.01470 0.21404 Alpha virt. eigenvalues -- 0.30104 0.33051 0.33051 0.36101 0.36101 Alpha virt. eigenvalues -- 0.39812 0.39911 0.39911 0.40544 0.43015 Alpha virt. eigenvalues -- 0.43015 0.44012 0.47341 0.47342 0.49534 Alpha virt. eigenvalues -- 0.49562 0.49562 0.54948 0.60029 0.60029 Alpha virt. eigenvalues -- 0.61802 0.61802 0.74177 0.80619 0.80619 Alpha virt. eigenvalues -- 0.83084 0.84397 0.84397 0.85531 0.85531 Alpha virt. eigenvalues -- 0.87302 0.91574 1.00490 1.03531 1.03531 Alpha virt. eigenvalues -- 1.15889 1.15889 1.18892 1.36543 1.58693 Alpha virt. eigenvalues -- 1.71369 1.71369 2.01699 2.06686 2.06686 Alpha virt. eigenvalues -- 3.92306 4.24844 4.24844 4.27921 8.59794 Alpha virt. eigenvalues -- 73.23058 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.94222-101.58519-101.58519-101.58519 -61.90465 1 1 C 1S 0.00004 0.00000 0.00001 -0.00003 0.00035 2 2S 0.00019 -0.00000 -0.00001 0.00004 0.00170 3 2PX 0.00000 -0.00007 0.00000 -0.00000 -0.00000 4 2PY -0.00000 0.00000 0.00007 0.00002 -0.00000 5 2PZ -0.00021 0.00000 0.00001 -0.00004 -0.00186 6 3S -0.00073 -0.00000 -0.00011 0.00047 -0.00624 7 3PX -0.00000 -0.00002 0.00000 -0.00000 0.00000 8 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 9 3PZ 0.00018 -0.00000 -0.00000 0.00001 0.00158 10 4XX 0.00003 0.00000 0.00004 -0.00008 0.00023 11 4YY 0.00003 0.00000 0.00000 -0.00009 0.00023 12 4ZZ -0.00010 0.00000 0.00001 -0.00006 -0.00090 13 4XY -0.00000 -0.00002 0.00000 -0.00000 0.00000 14 4XZ 0.00000 -0.00002 0.00000 -0.00000 -0.00000 15 4YZ -0.00000 0.00000 0.00002 0.00000 -0.00000 16 2 Br 1S 0.99477 -0.00000 -0.00000 0.00001 -0.42159 17 2S 0.03195 -0.00000 -0.00001 0.00003 1.16598 18 3S -0.04222 0.00000 0.00002 -0.00008 -0.27551 19 4S -0.04242 0.00000 0.00003 -0.00011 -0.39740 20 5S -0.02417 -0.00000 -0.00001 0.00005 -0.20994 21 6S -0.01869 0.00000 0.00008 -0.00034 -0.16266 22 7PX -0.00000 0.00000 -0.00000 0.00000 0.00000 23 7PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 24 7PZ -0.00002 -0.00000 -0.00000 0.00000 -0.00090 25 8PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 26 8PY -0.00000 0.00000 0.00000 0.00000 0.00000 27 8PZ 0.00007 0.00000 0.00000 -0.00001 0.00055 28 9PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 29 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 9PZ -0.00032 -0.00000 -0.00001 0.00003 -0.00278 31 10PX 0.00000 0.00005 -0.00000 0.00000 0.00000 32 10PY 0.00000 -0.00000 -0.00005 -0.00001 0.00000 33 10PZ 0.00051 -0.00000 -0.00003 0.00012 0.00448 34 11XX 0.04037 -0.00000 -0.00002 0.00010 0.35663 35 11YY 0.04037 -0.00000 -0.00002 0.00010 0.35663 36 11ZZ 0.04037 -0.00000 -0.00002 0.00010 0.35672 37 11XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 38 11XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 39 11YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 40 12XX 0.01040 -0.00000 -0.00001 0.00008 0.09034 41 12YY 0.01040 -0.00000 -0.00002 0.00007 0.09034 42 12ZZ 0.01042 -0.00000 -0.00000 0.00001 0.09043 43 12XY 0.00000 -0.00001 0.00000 -0.00000 -0.00000 44 12XZ -0.00000 -0.00003 0.00000 -0.00000 0.00000 45 12YZ -0.00000 0.00000 0.00003 0.00001 -0.00000 46 3 Cl 1S -0.00000 0.00000 0.65920 0.74664 -0.00003 47 2S -0.00003 0.00000 0.01004 0.01137 -0.00023 48 2PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 49 2PY 0.00001 -0.00000 -0.00003 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0.32887 0.00000 0.00000 78 5XX 0.00000 0.00000 0.00000 -0.00708 0.00000 79 5YY 0.00000 0.00000 0.00000 -0.00294 0.00000 80 5ZZ 0.00000 0.00000 0.00000 -0.00183 0.00000 81 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 5 Cl 1S -0.00000 0.00000 0.00000 -0.00000 -0.00001 85 2S 0.00000 0.00000 0.00000 0.00001 0.00019 86 2PX 0.00000 0.00000 0.00000 0.00005 0.00044 87 2PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00031 -0.00000 0.00000 0.00015 -0.00268 90 3PX -0.00238 -0.00000 0.00000 -0.00171 -0.01674 91 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 93 4S -0.00171 -0.00000 0.00000 0.00094 -0.00190 94 4PX -0.01674 -0.00000 0.00000 -0.00190 -0.02675 95 4PY 0.00000 0.00027 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 97 5XX 0.00006 -0.00000 0.00000 -0.00028 0.00001 98 5YY -0.00001 -0.00000 0.00000 0.00005 -0.00015 99 5ZZ -0.00000 -0.00000 0.00000 0.00003 -0.00008 100 5XY -0.00000 0.00000 0.00000 -0.00000 -0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 76 77 78 79 80 76 4PY 0.24610 77 4PZ 0.00000 0.27163 78 5XX 0.00000 0.00000 0.00432 79 5YY 0.00000 0.00000 -0.00001 0.00166 80 5ZZ 0.00000 0.00000 -0.00014 0.00021 0.00169 81 5XY 0.00000 0.00000 0.00000 -0.00000 0.00000 82 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 5 Cl 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 86 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 87 2PY -0.00001 0.00000 -0.00000 -0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S -0.00000 0.00000 -0.00001 0.00000 0.00000 90 3PX -0.00000 0.00000 0.00006 -0.00001 -0.00000 91 3PY 0.00027 0.00000 0.00000 0.00000 -0.00000 92 3PZ 0.00000 -0.00023 0.00000 0.00000 0.00000 93 4S -0.00000 0.00000 -0.00028 0.00005 0.00003 94 4PX -0.00000 0.00000 0.00001 -0.00015 -0.00008 95 4PY 0.00132 0.00000 0.00000 -0.00000 -0.00000 96 4PZ 0.00000 -0.00041 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 98 5YY -0.00000 0.00000 -0.00000 0.00000 0.00000 99 5ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 100 5XY 0.00006 0.00000 0.00000 0.00000 -0.00000 101 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 102 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 5XY 0.00324 82 5XZ 0.00000 0.00209 83 5YZ 0.00000 0.00000 0.00082 84 5 Cl 1S 0.00000 0.00000 0.00000 2.16095 85 2S 0.00000 0.00000 0.00000 -0.16531 2.39153 86 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00058 -0.15471 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4S -0.00000 0.00000 0.00000 0.00233 -0.07363 94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 97 5XX -0.00000 0.00000 0.00000 0.00006 -0.00472 98 5YY -0.00000 0.00000 0.00000 0.00006 -0.00411 99 5ZZ 0.00000 0.00000 0.00000 0.00006 -0.00393 100 5XY -0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 86 87 88 89 90 86 2PX 2.08769 87 2PY 0.00000 2.11615 88 2PZ 0.00000 0.00000 2.12338 89 3S 0.00000 0.00000 0.00000 1.25757 90 3PX -0.08409 0.00000 0.00000 0.00000 0.81099 91 3PY 0.00000 -0.10847 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 -0.11475 0.00000 0.00000 93 4S 0.00000 0.00000 0.00000 0.43820 0.00000 94 4PX -0.00994 0.00000 0.00000 0.00000 0.19810 95 4PY 0.00000 -0.01459 0.00000 0.00000 0.00000 96 4PZ 0.00000 0.00000 -0.01574 0.00000 0.00000 97 5XX 0.00000 0.00000 0.00000 -0.00470 0.00000 98 5YY 0.00000 0.00000 0.00000 -0.01139 0.00000 99 5ZZ 0.00000 0.00000 0.00000 -0.01344 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3PY 1.00439 92 3PZ 0.00000 1.05519 93 4S 0.00000 0.00000 0.27539 94 4PX 0.00000 0.00000 0.00000 0.14349 95 4PY 0.30291 0.00000 0.00000 0.00000 0.24610 96 4PZ 0.00000 0.32887 0.00000 0.00000 0.00000 97 5XX 0.00000 0.00000 -0.00708 0.00000 0.00000 98 5YY 0.00000 0.00000 -0.00294 0.00000 0.00000 99 5ZZ 0.00000 0.00000 -0.00183 0.00000 0.00000 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PZ 0.27163 97 5XX 0.00000 0.00432 98 5YY 0.00000 -0.00001 0.00166 99 5ZZ 0.00000 -0.00014 0.00021 0.00169 100 5XY 0.00000 0.00000 0.00000 0.00000 0.00324 101 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 101 5XZ 0.00209 102 5YZ 0.00000 0.00082 Gross orbital populations: 1 1 1 C 1S 1.99243 2 2S 0.70510 3 2PX 0.60009 4 2PY 0.60009 5 2PZ 0.60394 6 3S 0.75384 7 3PX 0.31929 8 3PY 0.31929 9 3PZ 0.34813 10 4XX 0.00871 11 4YY 0.00871 12 4ZZ 0.00172 13 4XY 0.01689 14 4XZ 0.01245 15 4YZ 0.01245 16 2 Br 1S 2.00262 17 2S 2.18400 18 3S 0.74294 19 4S 1.67039 20 5S 1.20395 21 6S 0.80508 22 7PX 1.99746 23 7PY 1.99746 24 7PZ 1.99639 25 8PX 1.99430 26 8PY 1.99430 27 8PZ 1.99054 28 9PX 1.06465 29 9PY 1.06464 30 9PZ 0.68551 31 10PX 0.90443 32 10PY 0.90443 33 10PZ 0.36774 34 11XX 1.05545 35 11YY 1.05545 36 11ZZ 1.05542 37 11XY 1.99104 38 11XZ 1.99062 39 11YZ 1.99062 40 12XX 0.05197 41 12YY 0.05198 42 12ZZ 0.11712 43 12XY 0.00999 44 12XZ 0.01667 45 12YZ 0.01667 46 3 Cl 1S 1.99865 47 2S 1.98805 48 2PX 1.99258 49 2PY 1.98835 50 2PZ 1.99203 51 3S 1.48213 52 3PX 1.33919 53 3PY 0.95258 54 3PZ 1.29174 55 4S 0.50961 56 4PX 0.61048 57 4PY 0.21995 58 4PZ 0.55789 59 5XX -0.02110 60 5YY 0.01217 61 5ZZ -0.01878 62 5XY 0.00372 63 5XZ 0.00046 64 5YZ 0.00798 65 4 Cl 1S 1.99865 66 2S 1.98805 67 2PX 1.98941 68 2PY 1.99152 69 2PZ 1.99203 70 3S 1.48214 71 3PX 1.04924 72 3PY 1.24254 73 3PZ 1.29174 74 4S 0.50961 75 4PX 0.31758 76 4PY 0.51285 77 4PZ 0.55790 78 5XX 0.00088 79 5YY -0.01575 80 5ZZ -0.01878 81 5XY 0.00965 82 5XZ 0.00610 83 5YZ 0.00234 84 5 Cl 1S 1.99865 85 2S 1.98805 86 2PX 1.98941 87 2PY 1.99152 88 2PZ 1.99203 89 3S 1.48214 90 3PX 1.04924 91 3PY 1.24254 92 3PZ 1.29174 93 4S 0.50961 94 4PX 0.31758 95 4PY 0.51285 96 4PZ 0.55790 97 5XX 0.00088 98 5YY -0.01575 99 5ZZ -0.01878 100 5XY 0.00965 101 5XZ 0.00610 102 5YZ 0.00234 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.425899 0.235009 0.214063 0.214066 0.214066 2 Br 0.235009 34.950791 -0.070658 -0.070661 -0.070661 3 Cl 0.214063 -0.070658 16.909998 -0.072857 -0.072857 4 Cl 0.214066 -0.070661 -0.072857 16.910001 -0.072856 5 Cl 0.214066 -0.070661 -0.072857 -0.072856 16.910001 Mulliken charges: 1 1 C -0.303104 2 Br 0.026180 3 Cl 0.092310 4 Cl 0.092307 5 Cl 0.092307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.303104 2 Br 0.026180 3 Cl 0.092310 4 Cl 0.092307 5 Cl 0.092307 Electronic spatial extent (au): = 1142.5063 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.1909 Tot= 0.1909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.6232 YY= -60.6232 ZZ= -59.3965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4089 YY= -0.4089 ZZ= 0.8179 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 4.2053 ZZZ= 46.4345 XYY= -0.0000 XXY= -4.2053 XXZ= 8.9191 XZZ= -0.0000 YZZ= -0.0001 YYZ= 8.9191 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.6159 YYYY= -365.6157 ZZZZ= -526.2279 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -7.9126 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -121.8720 XXZZ= -152.6727 YYZZ= -152.6727 XXYZ= 7.9126 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.120211185944D+02 E-N=-1.072563405607D+04 KE= 3.970166744079D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.942220 583.641670 2 O -101.585189 136.906869 3 O -101.585189 136.906893 4 O -101.585187 136.907298 5 O -61.904651 119.585197 6 O -56.425643 117.124171 7 O -56.421078 117.146477 8 O -56.421078 117.146477 9 O -10.426426 15.897845 10 O -9.502140 21.546805 11 O -9.502139 21.546805 12 O -9.502122 21.547043 13 O -8.616270 27.619771 14 O -7.267163 20.530129 15 O -7.267140 20.532611 16 O -7.267139 20.532610 17 O -7.255545 20.552904 18 O -7.255544 20.552913 19 O -7.255537 20.554531 20 O -7.255528 20.552471 21 O -7.255524 20.554266 22 O -7.255523 20.554253 23 O -6.571719 26.126735 24 O -6.556345 26.149617 25 O -6.556345 26.149617 26 O -2.686998 21.385037 27 O -2.682739 21.396142 28 O -2.682739 21.396143 29 O -2.670467 21.405185 30 O -2.670467 21.405184 31 O -0.968819 2.314627 32 O -0.859016 3.082743 33 O -0.859015 3.082742 34 O -0.802926 3.617767 35 O -0.630895 2.878474 36 O -0.500161 2.111942 37 O -0.500161 2.111938 38 O -0.486115 2.113698 39 O -0.373042 2.270534 40 O -0.373042 2.270535 41 O -0.348557 2.443375 42 O -0.348557 2.443378 43 O -0.343695 2.514442 44 O -0.323569 2.629298 45 O -0.304164 2.672105 46 O -0.304163 2.672105 47 V -0.086965 2.813777 48 V -0.033545 2.373913 49 V -0.014702 2.284849 50 V -0.014702 2.284852 51 V 0.214037 1.848442 52 V 0.301042 2.230085 53 V 0.330512 2.345460 54 V 0.330513 2.345477 55 V 0.361012 2.306194 56 V 0.361013 2.306181 57 V 0.398125 2.583979 58 V 0.399111 2.479859 59 V 0.399113 2.479858 60 V 0.405437 2.617239 61 V 0.430150 2.525108 62 V 0.430150 2.525104 63 V 0.440119 2.713815 64 V 0.473414 2.678994 65 V 0.473416 2.678981 66 V 0.495345 2.574936 67 V 0.495621 2.624363 68 V 0.495622 2.624368 69 V 0.549481 2.629602 70 V 0.600289 2.554298 71 V 0.600291 2.554282 72 V 0.618016 2.636166 73 V 0.618016 2.636162 74 V 0.741768 2.846458 75 V 0.806189 2.668203 76 V 0.806189 2.668202 77 V 0.830843 2.634106 78 V 0.843968 2.661257 79 V 0.843969 2.661255 80 V 0.855307 2.714701 81 V 0.855307 2.714703 82 V 0.873023 2.743893 83 V 0.915736 3.011690 84 V 1.004898 3.139025 85 V 1.035310 3.067763 86 V 1.035311 3.067761 87 V 1.158889 2.955132 88 V 1.158891 2.955136 89 V 1.188921 3.029393 90 V 1.365428 3.060559 91 V 1.586928 6.042767 92 V 1.713691 3.150526 93 V 1.713691 3.150526 94 V 2.016991 3.783789 95 V 2.066859 3.946436 96 V 2.066860 3.946436 97 V 3.923058 11.613106 98 V 4.248437 14.857117 99 V 4.248438 14.857118 100 V 4.279209 13.584756 101 V 8.597942 33.339228 102 V 73.230578 337.730531 Total kinetic energy from orbitals= 3.970166744079D+03 ******************************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: CCl3Br Storage needed: 31884 in NPA, 41977 in NBO ( 104857425 available) GSVD: LWork= 5004 too small for GESVD, short by 5346 words or 5346 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99975 -10.36930 2 C 1 S Val( 2S) 1.22395 -0.57201 3 C 1 S Ryd( 3S) 0.00259 1.15743 4 C 1 S Ryd( 4S) 0.00000 3.71925 5 C 1 px Val( 2p) 0.99800 -0.32335 6 C 1 px Ryd( 3p) 0.01325 0.61744 7 C 1 py Val( 2p) 0.99800 -0.32335 8 C 1 py Ryd( 3p) 0.01325 0.61744 9 C 1 pz Val( 2p) 1.06335 -0.33477 10 C 1 pz Ryd( 3p) 0.01002 0.64489 11 C 1 dxy Ryd( 3d) 0.00330 1.78767 12 C 1 dxz Ryd( 3d) 0.00266 1.69384 13 C 1 dyz Ryd( 3d) 0.00266 1.69384 14 C 1 dx2y2 Ryd( 3d) 0.00330 1.78767 15 C 1 dz2 Ryd( 3d) 0.00328 1.84851 16 Br 2 S Cor( 1S) 2.00000 -476.75634 17 Br 2 S Cor( 2S) 1.99996 -67.12669 18 Br 2 S Cor( 3S) 1.99975 -9.19942 19 Br 2 S Val( 4S) 1.89081 -1.06283 20 Br 2 S Ryd( 5S) 0.00416 0.38168 21 Br 2 S Ryd( 6S) 0.00016 1.63779 22 Br 2 S Ryd( 8S) 0.00000 52.57061 23 Br 2 S Ryd( 7S) 0.00000 29.05610 24 Br 2 px Cor( 2p) 2.00000 -56.36412 25 Br 2 px Cor( 3p) 1.99999 -6.60743 26 Br 2 px Val( 4p) 1.95662 -0.31732 27 Br 2 px Ryd( 5p) 0.00127 0.51690 28 Br 2 py Cor( 2p) 2.00000 -56.36412 29 Br 2 py Cor( 3p) 1.99999 -6.60743 30 Br 2 py Val( 4p) 1.95662 -0.31732 31 Br 2 py Ryd( 5p) 0.00127 0.51690 32 Br 2 pz Cor( 2p) 1.99999 -56.36814 33 Br 2 pz Cor( 3p) 1.99979 -6.61916 34 Br 2 pz Val( 4p) 1.05291 -0.27465 35 Br 2 pz Ryd( 5p) 0.00441 0.50975 36 Br 2 dxy Cor( 3d) 2.00000 -2.67046 37 Br 2 dxy Ryd( 4d) 0.00025 0.47382 38 Br 2 dxz Cor( 3d) 1.99994 -2.68261 39 Br 2 dxz Ryd( 4d) 0.00150 0.61165 40 Br 2 dyz Cor( 3d) 1.99994 -2.68261 41 Br 2 dyz Ryd( 4d) 0.00150 0.61165 42 Br 2 dx2y2 Cor( 3d) 2.00000 -2.67046 43 Br 2 dx2y2 Ryd( 4d) 0.00025 0.47381 44 Br 2 dz2 Cor( 3d) 1.99978 -2.68641 45 Br 2 dz2 Ryd( 4d) 0.00375 0.91208 46 Cl 3 S Cor( 1S) 2.00000 -100.23332 47 Cl 3 S Cor( 2S) 1.99969 -10.51331 48 Cl 3 S Val( 3S) 1.85251 -1.05571 49 Cl 3 S Ryd( 4S) 0.00476 0.49499 50 Cl 3 S Ryd( 5S) 0.00003 4.20066 51 Cl 3 px Cor( 2p) 1.99999 -7.25146 52 Cl 3 px Val( 3p) 1.94360 -0.34906 53 Cl 3 px Ryd( 4p) 0.00212 0.46400 54 Cl 3 py Cor( 2p) 1.99987 -7.25985 55 Cl 3 py Val( 3p) 1.25282 -0.31429 56 Cl 3 py Ryd( 4p) 0.00465 0.44520 57 Cl 3 pz Cor( 2p) 1.99997 -7.25250 58 Cl 3 pz Val( 3p) 1.85759 -0.34494 59 Cl 3 pz Ryd( 4p) 0.00291 0.46036 60 Cl 3 dxy Ryd( 3d) 0.00130 0.91086 61 Cl 3 dxz Ryd( 3d) 0.00016 0.85575 62 Cl 3 dyz Ryd( 3d) 0.00250 0.96968 63 Cl 3 dx2y2 Ryd( 3d) 0.00360 1.00737 64 Cl 3 dz2 Ryd( 3d) 0.00127 0.89372 65 Cl 4 S Cor( 1S) 2.00000 -100.23332 66 Cl 4 S Cor( 2S) 1.99969 -10.51331 67 Cl 4 S Val( 3S) 1.85251 -1.05571 68 Cl 4 S Ryd( 4S) 0.00476 0.49499 69 Cl 4 S Ryd( 5S) 0.00003 4.20066 70 Cl 4 px Cor( 2p) 1.99990 -7.25775 71 Cl 4 px Val( 3p) 1.42552 -0.32298 72 Cl 4 px Ryd( 4p) 0.00402 0.44990 73 Cl 4 py Cor( 2p) 1.99996 -7.25356 74 Cl 4 py Val( 3p) 1.77090 -0.34037 75 Cl 4 py Ryd( 4p) 0.00275 0.45930 76 Cl 4 pz Cor( 2p) 1.99997 -7.25250 77 Cl 4 pz Val( 3p) 1.85759 -0.34494 78 Cl 4 pz Ryd( 4p) 0.00291 0.46036 79 Cl 4 dxy Ryd( 3d) 0.00303 0.98325 80 Cl 4 dxz Ryd( 3d) 0.00191 0.94120 81 Cl 4 dyz Ryd( 3d) 0.00074 0.88424 82 Cl 4 dx2y2 Ryd( 3d) 0.00188 0.93499 83 Cl 4 dz2 Ryd( 3d) 0.00127 0.89372 84 Cl 5 S Cor( 1S) 2.00000 -100.23332 85 Cl 5 S Cor( 2S) 1.99969 -10.51331 86 Cl 5 S Val( 3S) 1.85251 -1.05571 87 Cl 5 S Ryd( 4S) 0.00476 0.49499 88 Cl 5 S Ryd( 5S) 0.00003 4.20066 89 Cl 5 px Cor( 2p) 1.99990 -7.25775 90 Cl 5 px Val( 3p) 1.42552 -0.32298 91 Cl 5 px Ryd( 4p) 0.00402 0.44990 92 Cl 5 py Cor( 2p) 1.99996 -7.25356 93 Cl 5 py Val( 3p) 1.77090 -0.34037 94 Cl 5 py Ryd( 4p) 0.00275 0.45930 95 Cl 5 pz Cor( 2p) 1.99997 -7.25250 96 Cl 5 pz Val( 3p) 1.85759 -0.34494 97 Cl 5 pz Ryd( 4p) 0.00291 0.46036 98 Cl 5 dxy Ryd( 3d) 0.00303 0.98325 99 Cl 5 dxz Ryd( 3d) 0.00191 0.94120 100 Cl 5 dyz Ryd( 3d) 0.00074 0.88424 101 Cl 5 dx2y2 Ryd( 3d) 0.00188 0.93499 102 Cl 5 dz2 Ryd( 3d) 0.00127 0.89372 WARNING: Population inversion found on atom Br 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33739 1.99975 4.28331 0.05432 6.33739 Br 2 0.12540 27.99912 6.85695 0.01853 34.87460 Cl 3 0.07067 9.99952 6.90652 0.02329 16.92933 Cl 4 0.07066 9.99952 6.90652 0.02329 16.92934 Cl 5 0.07066 9.99952 6.90652 0.02329 16.92934 ======================================================================= * Total * 0.00000 59.99745 31.85982 0.14274 92.00000 Natural Population -------------------------------------------------------- Core 59.99745 ( 99.9957% of 60) Valence 31.85982 ( 99.5619% of 32) Natural Minimal Basis 91.85726 ( 99.8448% of 92) Natural Rydberg Basis 0.14274 ( 0.1552% of 92) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.22)2p( 3.06)3p( 0.04)3d( 0.02) Br 2 [core]4S( 1.89)4p( 4.97)4d( 0.01)5p( 0.01) Cl 3 [core]3S( 1.85)3p( 5.05)3d( 0.01)4p( 0.01) Cl 4 [core]3S( 1.85)3p( 5.05)3d( 0.01)4p( 0.01) Cl 5 [core]3S( 1.85)3p( 5.05)3d( 0.01)4p( 0.01) 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 91.48881 0.51119 30 4 0 12 0 4 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 59.99744 ( 99.996% of 60) Valence Lewis 31.49137 ( 98.411% of 32) ================== ============================ Total Lewis 91.48881 ( 99.444% of 92) ----------------------------------------------------- Valence non-Lewis 0.42691 ( 0.464% of 92) Rydberg non-Lewis 0.08428 ( 0.092% of 92) ================== ============================ Total non-Lewis 0.51119 ( 0.556% of 92) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98573) BD ( 1) C 1 -Br 2 ( 54.80%) 0.7403* C 1 s( 23.71%)p 3.21( 76.17%)d 0.01( 0.12%) 0.0002 0.4866 0.0195 0.0007 -0.0000 0.0000 0.0000 -0.0000 0.8727 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0347 ( 45.20%) 0.6723*Br 2 s( 10.14%)p 8.83( 89.52%)d 0.03( 0.34%) -0.0000 0.0001 0.0001 0.3119 -0.0645 0.0013 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.9438 -0.0674 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0581 2. (1.98966) BD ( 1) C 1 -Cl 3 ( 50.10%) 0.7078* C 1 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) 0.0001 0.5043 -0.0051 -0.0003 -0.0000 0.0000 0.8151 0.0248 -0.2805 -0.0084 0.0000 -0.0000 -0.0247 -0.0330 -0.0140 ( 49.90%) 0.7064*Cl 3 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.54%) -0.0000 0.0001 0.3786 -0.0620 0.0016 0.0000 0.0000 0.0000 -0.0001 -0.8669 0.0606 0.0000 0.3029 -0.0209 0.0000 0.0000 -0.0396 -0.0571 -0.0249 3. (1.98966) BD ( 1) C 1 -Cl 4 ( 50.10%) 0.7078* C 1 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) 0.0001 0.5043 -0.0051 -0.0003 -0.7059 -0.0215 -0.4075 -0.0124 -0.2805 -0.0084 0.0286 0.0214 0.0123 0.0165 -0.0140 ( 49.90%) 0.7064*Cl 4 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.54%) -0.0000 0.0001 0.3786 -0.0620 0.0016 0.0001 0.7507 -0.0524 0.0000 0.4334 -0.0303 0.0000 0.3029 -0.0209 0.0495 0.0343 0.0198 0.0286 -0.0249 4. (1.98966) BD ( 1) C 1 -Cl 5 ( 50.10%) 0.7078* C 1 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) 0.0001 0.5043 -0.0051 -0.0003 0.7059 0.0215 -0.4075 -0.0124 -0.2805 -0.0084 -0.0286 -0.0214 0.0123 0.0165 -0.0140 ( 49.90%) 0.7064*Cl 5 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.54%) -0.0000 0.0001 0.3786 -0.0620 0.0016 -0.0001 -0.7507 0.0524 0.0000 0.4334 -0.0303 0.0000 0.3029 -0.0209 -0.0495 -0.0343 0.0198 0.0286 -0.0249 5. (1.99975) CR ( 1) C 1 s(100.00%) 1.0000 -0.0003 -0.0000 -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)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 7. (1.99996) CR ( 2)Br 2 s(100.00%)p 0.00( 0.00%) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 8. (1.99975) CR ( 3)Br 2 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -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 ( 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 10. (1.99999) 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 0.0001 -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 11. (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 12. (1.99999) 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 0.0001 -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 13. (1.99999) 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 14. (1.99979) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0003 0.0000 -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 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 15. (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 16. (1.99994) 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 -0.0004 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 17. (1.99994) 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 -0.0004 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 18. (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 19. (1.99978) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -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 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 20. (2.00000) CR ( 1)Cl 3 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 21. (1.99969) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 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 23. (1.99987) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -1.0000 0.0002 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 24. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cl 4 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 26. (1.99969) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 27. (1.99990) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0002 0.0000 -0.0000 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 28. (1.99996) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 29. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 30. (2.00000) CR ( 1)Cl 5 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 31. (1.99969) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 32. (1.99990) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0002 0.0000 -0.0000 -1.0000 0.0001 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 33. (1.99996) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 34. (1.99997) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 35. (1.99178) LP ( 1)Br 2 s( 90.21%)p 0.11( 9.79%)d 0.00( 0.00%) -0.0000 -0.0001 0.0002 0.9498 0.0089 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0003 0.3128 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0010 36. (1.95776) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0017 0.0004 -0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.95776) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 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 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0192 -0.0000 0.0017 -0.0000 -0.0000 38. (1.98881) LP ( 1)Cl 3 s( 85.60%)p 0.17( 14.40%)d 0.00( 0.01%) -0.0000 -0.0004 0.9251 0.0113 -0.0006 0.0000 0.0000 0.0000 0.0003 0.3607 -0.0128 -0.0001 -0.1171 0.0045 0.0000 0.0000 0.0041 0.0062 0.0027 39. (1.94472) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 0.0068 0.0000 0.0000 0.0000 40. (1.94293) LP ( 3)Cl 3 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0000 0.0078 0.0002 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.3267 -0.0052 0.0000 -0.9448 -0.0159 -0.0000 -0.0000 0.0147 -0.0063 -0.0089 41. (1.98881) LP ( 1)Cl 4 s( 85.60%)p 0.17( 14.40%)d 0.00( 0.01%) -0.0000 -0.0004 0.9251 0.0113 -0.0006 -0.0002 -0.3123 0.0111 -0.0001 -0.1803 0.0064 -0.0001 -0.1171 0.0045 -0.0054 -0.0036 -0.0021 -0.0031 0.0027 42. (1.94472) LP ( 2)Cl 4 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 -0.4998 -0.0079 -0.0000 0.8658 0.0136 0.0000 -0.0001 -0.0000 0.0084 -0.0034 0.0059 -0.0146 -0.0000 43. (1.94293) LP ( 3)Cl 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0000 0.0078 0.0002 0.0001 -0.0000 0.2830 0.0045 -0.0000 0.1633 0.0026 0.0000 -0.9448 -0.0159 0.0054 -0.0127 -0.0073 0.0031 -0.0089 44. (1.98881) LP ( 1)Cl 5 s( 85.60%)p 0.17( 14.40%)d 0.00( 0.01%) -0.0000 -0.0004 0.9251 0.0113 -0.0006 0.0002 0.3123 -0.0111 -0.0001 -0.1803 0.0064 -0.0001 -0.1171 0.0045 0.0054 0.0036 -0.0021 -0.0031 0.0027 45. (1.94472) LP ( 2)Cl 5 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 0.4998 0.0079 -0.0000 0.8658 0.0136 0.0000 -0.0001 -0.0000 -0.0084 0.0034 0.0059 -0.0146 -0.0000 46. (1.94293) LP ( 3)Cl 5 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0000 0.0078 0.0002 0.0001 0.0000 -0.2830 -0.0045 -0.0000 0.1633 0.0026 0.0000 -0.9448 -0.0159 -0.0054 0.0127 -0.0073 0.0031 -0.0089 47. (0.01501) RY*( 1) C 1 s( 0.00%)p 1.00( 90.83%)d 0.10( 9.17%) -0.0000 0.0000 -0.0000 -0.0000 -0.0443 0.9520 -0.0000 0.0000 -0.0000 -0.0000 -0.2473 -0.1748 0.0000 -0.0000 -0.0000 48. (0.01501) RY*( 2) C 1 s( 0.00%)p 1.00( 90.83%)d 0.10( 9.17%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0443 0.9520 0.0000 -0.0000 -0.0000 -0.0000 -0.1748 -0.2473 -0.0000 49. (0.01151) RY*( 3) C 1 s( 2.29%)p37.47( 85.69%)d 5.26( 12.02%) -0.0000 0.0131 0.1506 -0.0040 0.0000 0.0000 -0.0000 0.0000 -0.0242 0.9254 -0.0000 -0.0000 -0.0000 -0.0000 0.3468 50. (0.00228) RY*( 4) C 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0051 -0.0501 0.0000 -0.0000 0.0000 0.0000 -0.6972 0.7151 -0.0000 -0.0000 0.0000 51. (0.00228) RY*( 5) C 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0051 0.0501 0.0000 0.0000 -0.0000 -0.0000 -0.7151 0.6972 0.0000 52. (0.00202) RY*( 6) C 1 s( 97.67%)p 0.02( 2.18%)d 0.00( 0.16%) -0.0000 -0.0037 0.9882 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.1464 -0.0000 -0.0000 0.0000 0.0000 -0.0398 53. (0.00125) RY*( 7) C 1 s( 0.02%)p99.99( 12.34%)d99.99( 87.64%) 0.0000 0.0004 0.0147 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 0.0368 0.3494 -0.0000 0.0000 -0.0000 -0.0000 -0.9361 54. (0.00112) RY*( 8) C 1 s( 0.00%)p 1.00( 9.17%)d 9.90( 90.83%) 0.0000 -0.0000 0.0000 0.0000 0.0386 0.3004 0.0000 0.0000 0.0000 -0.0000 0.6716 0.6762 -0.0000 0.0000 -0.0000 55. (0.00112) RY*( 9) C 1 s( 0.00%)p 1.00( 9.17%)d 9.90( 90.83%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0386 0.3004 0.0000 0.0000 -0.0000 -0.0000 0.6762 0.6716 -0.0000 56. (0.00000) RY*(10) C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 57. (0.00226) RY*( 1)Br 2 s( 49.36%)p 0.99( 48.87%)d 0.04( 1.77%) 0.0000 -0.0000 0.0000 0.0157 0.6711 0.2072 -0.0082 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0817 0.6942 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1330 58. (0.00129) RY*( 2)Br 2 s( 0.00%)p 1.00( 41.67%)d 1.40( 58.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0033 0.6455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.3184 0.0000 -0.6942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (0.00129) RY*( 3)Br 2 s( 0.00%)p 1.00( 41.66%)d 1.40( 58.34%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.6455 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6942 -0.0000 -0.3185 0.0000 0.0000 60. (0.00055) RY*( 4)Br 2 s( 0.00%)p 1.00( 57.10%)d 0.75( 42.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0203 0.7554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3994 -0.0000 0.5191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (0.00055) RY*( 5)Br 2 s( 0.00%)p 1.00( 57.11%)d 0.75( 42.89%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0203 0.7554 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5191 0.0000 0.3994 -0.0000 -0.0000 62. (0.00024) RY*( 6)Br 2 s( 23.09%)p 0.03( 0.70%)d 3.30( 76.21%) -0.0000 -0.0000 -0.0000 -0.0203 -0.2408 0.4135 0.0394 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0676 -0.0491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8730 63. (0.00007) RY*( 7)Br 2 s( 54.17%)p 0.68( 37.05%)d 0.16( 8.78%) 64. (0.00004) RY*( 8)Br 2 s( 0.00%)p 1.00( 1.27%)d77.99( 98.73%) 65. (0.00004) RY*( 9)Br 2 s( 0.00%)p 1.00( 1.27%)d77.99( 98.73%) 66. (0.00000) RY*(10)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 67. (0.00001) RY*(11)Br 2 s( 73.11%)p 0.19( 14.02%)d 0.18( 12.86%) 68. (0.00000) RY*(12)Br 2 s( 99.91%)p 0.00( 0.05%)d 0.00( 0.04%) 69. (0.00325) RY*( 1)Cl 3 s( 50.64%)p 0.94( 47.85%)d 0.03( 1.52%) 0.0000 0.0000 0.0192 0.7079 0.0699 0.0000 0.0000 0.0000 -0.0000 -0.0890 -0.5662 0.0000 0.0292 0.3862 0.0000 0.0000 0.1103 0.0532 -0.0127 70. (0.00267) RY*( 2)Cl 3 s( 2.42%)p30.09( 72.96%)d10.15( 24.61%) 0.0000 0.0000 0.0035 0.1549 0.0150 -0.0000 -0.0000 -0.0000 -0.0000 -0.0148 -0.3873 0.0000 0.0107 -0.7611 -0.0000 -0.0000 -0.3653 0.1215 0.3130 71. (0.00220) RY*( 3)Cl 3 s( 0.00%)p 1.00( 72.06%)d 0.39( 27.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0039 0.8489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5161 -0.1141 0.0000 0.0000 0.0000 72. (0.00027) RY*( 4)Cl 3 s( 0.17%)p99.99( 20.01%)d99.99( 79.82%) -0.0000 -0.0000 -0.0012 -0.0214 0.0349 -0.0000 -0.0000 -0.0000 0.0000 0.0091 -0.2069 -0.0000 0.0175 -0.3961 -0.0000 -0.0000 0.3364 0.0237 -0.8273 73. (0.00024) RY*( 5)Cl 3 s( 0.00%)p 1.00( 22.72%)d 3.40( 77.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 -0.4762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8404 0.2578 0.0000 0.0000 0.0000 74. (0.00009) RY*( 6)Cl 3 s( 5.69%)p 0.15( 0.85%)d16.43( 93.46%) 75. (0.00002) RY*( 7)Cl 3 s( 0.54%)p10.29( 5.51%)d99.99( 93.95%) 76. (0.00002) RY*( 8)Cl 3 s( 47.57%)p 1.06( 50.38%)d 0.04( 2.05%) 77. (0.00002) RY*( 9)Cl 3 s( 0.00%)p 1.00( 5.25%)d18.04( 94.75%) 78. (0.00000) RY*(10)Cl 3 s( 92.65%)p 0.04( 3.35%)d 0.04( 4.00%) 79. (0.00325) RY*( 1)Cl 4 s( 50.63%)p 0.95( 47.85%)d 0.03( 1.52%) 0.0000 0.0000 0.0192 0.7078 0.0699 -0.0000 0.0770 0.4902 0.0000 0.0445 0.2831 -0.0000 0.0292 0.3864 -0.0461 -0.0956 -0.0552 -0.0266 -0.0127 80. (0.00267) RY*( 2)Cl 4 s( 2.43%)p30.03( 72.96%)d10.13( 24.61%) 0.0000 0.0000 0.0035 0.1551 0.0150 -0.0000 0.0128 0.3355 0.0000 0.0074 0.1937 -0.0000 0.0107 -0.7610 -0.1053 0.3163 0.1826 -0.0608 0.3130 81. (0.00220) RY*( 3)Cl 4 s( 0.00%)p 1.00( 72.06%)d 0.39( 27.94%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0020 -0.4245 0.0000 -0.0034 0.7352 0.0000 -0.0000 -0.0000 -0.2580 0.0571 -0.0988 0.4470 0.0000 82. (0.00027) RY*( 4)Cl 4 s( 0.17%)p99.99( 20.01%)d99.99( 79.82%) -0.0000 -0.0000 -0.0012 -0.0214 0.0349 0.0000 -0.0079 0.1792 -0.0000 -0.0046 0.1034 0.0000 0.0175 -0.3961 -0.0206 -0.2913 -0.1682 -0.0118 -0.8273 83. (0.00024) RY*( 5)Cl 4 s( 0.00%)p 1.00( 22.72%)d 3.40( 77.28%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0099 0.2381 -0.0000 0.0172 -0.4124 -0.0000 -0.0000 0.0000 -0.4202 -0.1289 0.2233 0.7279 0.0001 84. (0.00009) RY*( 6)Cl 4 s( 5.69%)p 0.15( 0.85%)d16.43( 93.46%) 85. (0.00002) RY*( 7)Cl 4 s( 0.13%)p40.37( 5.31%)d99.99( 94.56%) 86. (0.00002) RY*( 8)Cl 4 s( 46.90%)p 1.07( 50.05%)d 0.07( 3.05%) 87. (0.00002) RY*( 9)Cl 4 s( 1.08%)p 5.36( 5.78%)d86.41( 93.14%) 88. (0.00000) RY*(10)Cl 4 s( 92.65%)p 0.04( 3.35%)d 0.04( 4.00%) 89. (0.00325) RY*( 1)Cl 5 s( 50.63%)p 0.95( 47.85%)d 0.03( 1.52%) 0.0000 0.0000 0.0192 0.7078 0.0699 -0.0000 -0.0770 -0.4902 -0.0000 0.0445 0.2831 0.0000 0.0292 0.3864 0.0461 0.0956 -0.0552 -0.0266 -0.0127 90. (0.00267) RY*( 2)Cl 5 s( 2.43%)p30.03( 72.96%)d10.13( 24.61%) 0.0000 0.0000 0.0035 0.1551 0.0150 0.0000 -0.0128 -0.3355 -0.0000 0.0074 0.1937 0.0000 0.0107 -0.7610 0.1053 -0.3163 0.1826 -0.0608 0.3130 91. (0.00220) RY*( 3)Cl 5 s( 0.00%)p 1.00( 72.06%)d 0.39( 27.94%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0020 0.4245 -0.0000 -0.0034 0.7352 -0.0000 -0.0000 -0.0000 0.2580 -0.0571 -0.0988 0.4470 0.0000 92. (0.00027) RY*( 4)Cl 5 s( 0.17%)p99.99( 20.01%)d99.99( 79.82%) 0.0000 -0.0000 -0.0012 -0.0214 0.0349 0.0000 0.0079 -0.1792 -0.0000 -0.0046 0.1034 0.0000 0.0175 -0.3961 0.0206 0.2913 -0.1682 -0.0118 -0.8273 93. (0.00024) RY*( 5)Cl 5 s( 0.00%)p 1.00( 22.72%)d 3.40( 77.28%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0099 -0.2381 0.0000 0.0172 -0.4124 0.0000 -0.0000 0.0000 0.4202 0.1289 0.2233 0.7279 0.0001 94. (0.00009) RY*( 6)Cl 5 s( 5.69%)p 0.15( 0.85%)d16.43( 93.46%) 95. (0.00002) RY*( 7)Cl 5 s( 0.13%)p40.37( 5.31%)d99.99( 94.56%) 96. (0.00002) RY*( 8)Cl 5 s( 46.90%)p 1.07( 50.05%)d 0.07( 3.05%) 97. (0.00002) RY*( 9)Cl 5 s( 1.08%)p 5.36( 5.78%)d86.41( 93.14%) 98. (0.00000) RY*(10)Cl 5 s( 92.65%)p 0.04( 3.35%)d 0.04( 4.00%) 99. (0.11746) BD*( 1) C 1 -Br 2 ( 45.20%) 0.6723* C 1 s( 23.71%)p 3.21( 76.17%)d 0.01( 0.12%) -0.0002 -0.4866 -0.0195 -0.0007 0.0000 -0.0000 -0.0000 0.0000 -0.8727 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0347 ( 54.80%) -0.7403*Br 2 s( 10.14%)p 8.83( 89.52%)d 0.03( 0.34%) 0.0000 -0.0001 -0.0001 -0.3119 0.0645 -0.0013 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.9438 0.0674 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0581 100. (0.10315) BD*( 1) C 1 -Cl 3 ( 49.90%) 0.7064* C 1 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) -0.0001 -0.5043 0.0051 0.0003 0.0000 -0.0000 -0.8151 -0.0248 0.2805 0.0084 -0.0000 0.0000 0.0247 0.0330 0.0140 ( 50.10%) -0.7078*Cl 3 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.54%) 0.0000 -0.0001 -0.3786 0.0620 -0.0016 -0.0000 -0.0000 -0.0000 0.0001 0.8669 -0.0606 -0.0000 -0.3029 0.0209 -0.0000 -0.0000 0.0396 0.0571 0.0249 101. (0.10315) BD*( 1) C 1 -Cl 4 ( 49.90%) 0.7064* C 1 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) -0.0001 -0.5043 0.0051 0.0003 0.7059 0.0215 0.4075 0.0124 0.2805 0.0084 -0.0286 -0.0214 -0.0123 -0.0165 0.0140 ( 50.10%) -0.7078*Cl 4 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.54%) 0.0000 -0.0001 -0.3786 0.0620 -0.0016 -0.0001 -0.7507 0.0524 -0.0000 -0.4334 0.0303 -0.0000 -0.3029 0.0209 -0.0495 -0.0343 -0.0198 -0.0286 0.0249 102. (0.10315) BD*( 1) C 1 -Cl 5 ( 49.90%) 0.7064* C 1 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) -0.0001 -0.5043 0.0051 0.0003 -0.7059 -0.0215 0.4075 0.0124 0.2805 0.0084 0.0286 0.0214 -0.0123 -0.0165 0.0140 ( 50.10%) -0.7078*Cl 5 s( 14.72%)p 5.76( 84.73%)d 0.04( 0.54%) 0.0000 -0.0001 -0.3786 0.0620 -0.0016 0.0001 0.7507 -0.0524 -0.0000 -0.4334 0.0303 -0.0000 -0.3029 0.0209 0.0495 0.0343 -0.0198 -0.0286 0.0249 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 ======================================================================================== 36. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 37. LP ( 3)Br 2 -- -- 90.0 90.0 -- -- -- -- 39. LP ( 2)Cl 3 -- -- 90.0 0.0 -- -- -- -- 40. LP ( 3)Cl 3 -- -- 160.9 270.0 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.0 120.0 -- -- -- -- 43. LP ( 3)Cl 4 -- -- 160.9 30.0 -- -- -- -- 45. LP ( 2)Cl 5 -- -- 90.0 60.0 -- -- -- -- 46. LP ( 3)Cl 5 -- -- 160.9 150.0 -- -- -- -- 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 1. BD ( 1) C 1 -Br 2 / 70. RY*( 2)Cl 3 0.86 1.20 0.029 1. BD ( 1) C 1 -Br 2 / 80. RY*( 2)Cl 4 0.86 1.20 0.029 1. BD ( 1) C 1 -Br 2 / 90. RY*( 2)Cl 5 0.86 1.20 0.029 1. BD ( 1) C 1 -Br 2 / 99. BD*( 1) C 1 -Br 2 0.54 0.65 0.017 2. BD ( 1) C 1 -Cl 3 / 48. RY*( 2) C 1 0.56 1.42 0.025 2. BD ( 1) C 1 -Cl 3 / 81. RY*( 3)Cl 4 0.59 1.30 0.025 2. BD ( 1) C 1 -Cl 3 / 91. RY*( 3)Cl 5 0.59 1.30 0.025 3. BD ( 1) C 1 -Cl 4 / 71. RY*( 3)Cl 3 0.59 1.30 0.025 3. BD ( 1) C 1 -Cl 4 / 91. RY*( 3)Cl 5 0.59 1.30 0.025 4. BD ( 1) C 1 -Cl 5 / 71. RY*( 3)Cl 3 0.59 1.30 0.025 4. BD ( 1) C 1 -Cl 5 / 81. RY*( 3)Cl 4 0.59 1.30 0.025 7. CR ( 2)Br 2 / 49. RY*( 3) C 1 1.31 67.85 0.267 8. CR ( 3)Br 2 / 49. RY*( 3) C 1 2.60 9.93 0.144 21. CR ( 2)Cl 3 / 48. RY*( 2) C 1 3.88 11.17 0.186 21. CR ( 2)Cl 3 / 49. RY*( 3) C 1 0.54 11.24 0.070 26. CR ( 2)Cl 4 / 47. RY*( 1) C 1 2.91 11.17 0.161 26. CR ( 2)Cl 4 / 48. RY*( 2) C 1 0.97 11.17 0.093 26. CR ( 2)Cl 4 / 49. RY*( 3) C 1 0.54 11.24 0.070 31. CR ( 2)Cl 5 / 47. RY*( 1) C 1 2.91 11.17 0.161 31. CR ( 2)Cl 5 / 48. RY*( 2) C 1 0.97 11.17 0.093 31. CR ( 2)Cl 5 / 49. RY*( 3) C 1 0.54 11.24 0.070 35. LP ( 1)Br 2 / 49. RY*( 3) C 1 3.82 1.75 0.073 35. LP ( 1)Br 2 / 52. RY*( 6) C 1 0.90 2.17 0.040 35. LP ( 1)Br 2 / 53. RY*( 7) C 1 0.56 2.79 0.035 36. LP ( 2)Br 2 / 47. RY*( 1) C 1 1.63 0.97 0.036 36. LP ( 2)Br 2 /101. BD*( 1) C 1 -Cl 4 4.26 0.35 0.035 36. LP ( 2)Br 2 /102. BD*( 1) C 1 -Cl 5 4.26 0.35 0.035 37. LP ( 3)Br 2 / 48. RY*( 2) C 1 1.63 0.97 0.036 37. LP ( 3)Br 2 /100. BD*( 1) C 1 -Cl 3 5.68 0.35 0.041 37. LP ( 3)Br 2 /101. BD*( 1) C 1 -Cl 4 1.42 0.35 0.020 37. LP ( 3)Br 2 /102. BD*( 1) C 1 -Cl 5 1.42 0.35 0.020 38. LP ( 1)Cl 3 / 48. RY*( 2) C 1 6.05 1.65 0.089 38. LP ( 1)Cl 3 / 49. RY*( 3) C 1 0.92 1.72 0.035 38. LP ( 1)Cl 3 / 52. RY*( 6) C 1 0.68 2.14 0.034 38. LP ( 1)Cl 3 / 99. BD*( 1) C 1 -Br 2 0.53 0.97 0.021 38. LP ( 1)Cl 3 /101. BD*( 1) C 1 -Cl 4 0.56 1.03 0.022 38. LP ( 1)Cl 3 /102. BD*( 1) C 1 -Cl 5 0.56 1.03 0.022 39. LP ( 2)Cl 3 / 47. RY*( 1) C 1 1.64 1.01 0.037 39. LP ( 2)Cl 3 / 50. RY*( 4) C 1 0.64 1.96 0.032 39. LP ( 2)Cl 3 /101. BD*( 1) C 1 -Cl 4 6.11 0.38 0.044 39. LP ( 2)Cl 3 /102. BD*( 1) C 1 -Cl 5 6.11 0.38 0.044 40. LP ( 3)Cl 3 / 49. RY*( 3) C 1 1.25 1.08 0.033 40. LP ( 3)Cl 3 / 51. RY*( 5) C 1 0.59 1.96 0.031 40. LP ( 3)Cl 3 / 99. BD*( 1) C 1 -Br 2 7.91 0.32 0.046 40. LP ( 3)Cl 3 /101. BD*( 1) C 1 -Cl 4 1.96 0.39 0.025 40. LP ( 3)Cl 3 /102. BD*( 1) C 1 -Cl 5 1.96 0.39 0.025 41. LP ( 1)Cl 4 / 47. RY*( 1) C 1 4.54 1.65 0.077 41. LP ( 1)Cl 4 / 48. RY*( 2) C 1 1.51 1.65 0.045 41. LP ( 1)Cl 4 / 49. RY*( 3) C 1 0.92 1.72 0.035 41. LP ( 1)Cl 4 / 52. RY*( 6) C 1 0.68 2.14 0.034 41. LP ( 1)Cl 4 / 99. BD*( 1) C 1 -Br 2 0.53 0.97 0.021 41. LP ( 1)Cl 4 /100. BD*( 1) C 1 -Cl 3 0.56 1.03 0.022 41. LP ( 1)Cl 4 /102. BD*( 1) C 1 -Cl 5 0.56 1.03 0.022 42. LP ( 2)Cl 4 / 48. RY*( 2) C 1 1.23 1.01 0.032 42. LP ( 2)Cl 4 /100. BD*( 1) C 1 -Cl 3 6.11 0.38 0.044 42. LP ( 2)Cl 4 /102. BD*( 1) C 1 -Cl 5 6.11 0.38 0.044 43. LP ( 3)Cl 4 / 49. RY*( 3) C 1 1.25 1.08 0.033 43. LP ( 3)Cl 4 / 99. BD*( 1) C 1 -Br 2 7.91 0.32 0.046 43. LP ( 3)Cl 4 /100. BD*( 1) C 1 -Cl 3 1.96 0.39 0.025 43. LP ( 3)Cl 4 /102. BD*( 1) C 1 -Cl 5 1.96 0.39 0.025 44. LP ( 1)Cl 5 / 47. RY*( 1) C 1 4.54 1.65 0.077 44. LP ( 1)Cl 5 / 48. RY*( 2) C 1 1.51 1.65 0.045 44. LP ( 1)Cl 5 / 49. RY*( 3) C 1 0.92 1.72 0.035 44. LP ( 1)Cl 5 / 52. RY*( 6) C 1 0.68 2.14 0.034 44. LP ( 1)Cl 5 / 99. BD*( 1) C 1 -Br 2 0.53 0.97 0.021 44. LP ( 1)Cl 5 /100. BD*( 1) C 1 -Cl 3 0.56 1.03 0.022 44. LP ( 1)Cl 5 /101. BD*( 1) C 1 -Cl 4 0.56 1.03 0.022 45. LP ( 2)Cl 5 / 48. RY*( 2) C 1 1.23 1.01 0.032 45. LP ( 2)Cl 5 /100. BD*( 1) C 1 -Cl 3 6.11 0.38 0.044 45. LP ( 2)Cl 5 /101. BD*( 1) C 1 -Cl 4 6.11 0.38 0.044 46. LP ( 3)Cl 5 / 49. RY*( 3) C 1 1.25 1.08 0.033 46. LP ( 3)Cl 5 / 99. BD*( 1) C 1 -Br 2 7.91 0.32 0.046 46. LP ( 3)Cl 5 /100. BD*( 1) C 1 -Cl 3 1.96 0.39 0.025 46. LP ( 3)Cl 5 /101. BD*( 1) C 1 -Cl 4 1.96 0.39 0.025 99. BD*( 1) C 1 -Br 2 / 53. RY*( 7) C 1 0.56 1.79 0.116 99. BD*( 1) C 1 -Br 2 / 57. RY*( 1)Br 2 1.69 0.63 0.119 99. BD*( 1) C 1 -Br 2 /100. BD*( 1) C 1 -Cl 3 0.53 0.06 0.015 99. BD*( 1) C 1 -Br 2 /101. BD*( 1) C 1 -Cl 4 0.53 0.06 0.015 99. BD*( 1) C 1 -Br 2 /102. BD*( 1) C 1 -Cl 5 0.53 0.06 0.015 100. BD*( 1) C 1 -Cl 3 / 55. RY*( 9) C 1 0.63 1.79 0.132 100. BD*( 1) C 1 -Cl 3 / 69. RY*( 1)Cl 3 3.52 0.48 0.159 100. BD*( 1) C 1 -Cl 3 / 74. RY*( 6)Cl 3 0.87 1.14 0.124 101. BD*( 1) C 1 -Cl 4 / 79. RY*( 1)Cl 4 3.52 0.48 0.159 101. BD*( 1) C 1 -Cl 4 / 84. RY*( 6)Cl 4 0.87 1.14 0.124 102. BD*( 1) C 1 -Cl 5 / 89. RY*( 1)Cl 5 3.52 0.48 0.159 102. BD*( 1) C 1 -Cl 5 / 94. RY*( 6)Cl 5 0.87 1.14 0.124 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CCl3Br) 1. BD ( 1) C 1 -Br 2 1.98573 -0.67162 70(v),80(v),90(v),99(g) 2. BD ( 1) C 1 -Cl 3 1.98966 -0.76261 81(v),91(v),48(g) 3. BD ( 1) C 1 -Cl 4 1.98966 -0.76261 71(v),91(v) 4. BD ( 1) C 1 -Cl 5 1.98966 -0.76261 71(v),81(v) 5. CR ( 1) C 1 1.99975 -10.36897 6. CR ( 1)Br 2 2.00000 -476.75634 7. CR ( 2)Br 2 1.99996 -67.12691 49(v) 8. CR ( 3)Br 2 1.99975 -9.20022 49(v) 9. CR ( 4)Br 2 2.00000 -56.36412 10. CR ( 5)Br 2 1.99999 -6.60746 11. CR ( 6)Br 2 2.00000 -56.36412 12. CR ( 7)Br 2 1.99999 -6.60746 13. CR ( 8)Br 2 1.99999 -56.36814 14. CR ( 9)Br 2 1.99979 -6.61908 15. CR ( 10)Br 2 2.00000 -2.67046 16. CR ( 11)Br 2 1.99994 -2.68261 17. CR ( 12)Br 2 1.99994 -2.68261 18. CR ( 13)Br 2 2.00000 -2.67046 19. CR ( 14)Br 2 1.99978 -2.68641 20. CR ( 1)Cl 3 2.00000 -100.23332 21. CR ( 2)Cl 3 1.99969 -10.51451 48(v),49(v) 22. CR ( 3)Cl 3 1.99999 -7.25148 23. CR ( 4)Cl 3 1.99987 -7.25980 24. CR ( 5)Cl 3 1.99997 -7.25251 25. CR ( 1)Cl 4 2.00000 -100.23333 26. CR ( 2)Cl 4 1.99969 -10.51451 47(v),48(v),49(v) 27. CR ( 3)Cl 4 1.99990 -7.25772 28. CR ( 4)Cl 4 1.99996 -7.25356 29. CR ( 5)Cl 4 1.99997 -7.25251 30. CR ( 1)Cl 5 2.00000 -100.23333 31. CR ( 2)Cl 5 1.99969 -10.51451 47(v),48(v),49(v) 32. CR ( 3)Cl 5 1.99990 -7.25772 33. CR ( 4)Cl 5 1.99996 -7.25356 34. CR ( 5)Cl 5 1.99997 -7.25251 35. LP ( 1)Br 2 1.99178 -1.02094 49(v),52(v),53(v) 36. LP ( 2)Br 2 1.95776 -0.31728 101(v),102(v),47(v) 37. LP ( 3)Br 2 1.95776 -0.31728 100(v),48(v),101(v),102(v) 38. LP ( 1)Cl 3 1.98881 -0.99521 48(v),49(v),52(v),101(v) 102(v),99(v) 39. LP ( 2)Cl 3 1.94472 -0.34910 101(v),102(v),47(v),50(v) 40. LP ( 3)Cl 3 1.94293 -0.34936 99(v),101(v),102(v),49(v) 51(v) 41. LP ( 1)Cl 4 1.98881 -0.99521 47(v),48(v),49(v),52(v) 100(v),102(v),99(v) 42. LP ( 2)Cl 4 1.94472 -0.34911 100(v),102(v),48(v) 43. LP ( 3)Cl 4 1.94293 -0.34936 99(v),102(v),100(v),49(v) 44. LP ( 1)Cl 5 1.98881 -0.99521 47(v),48(v),49(v),52(v) 100(v),101(v),99(v) 45. LP ( 2)Cl 5 1.94472 -0.34911 100(v),101(v),48(v) 46. LP ( 3)Cl 5 1.94293 -0.34936 99(v),101(v),100(v),49(v) 47. RY*( 1) C 1 0.01501 0.65625 48. RY*( 2) C 1 0.01501 0.65625 49. RY*( 3) C 1 0.01151 0.72682 50. RY*( 4) C 1 0.00228 1.60976 51. RY*( 5) C 1 0.00228 1.60976 52. RY*( 6) C 1 0.00202 1.14442 53. RY*( 7) C 1 0.00125 1.76608 54. RY*( 8) C 1 0.00112 1.82491 55. RY*( 9) C 1 0.00112 1.82491 56. RY*( 10) C 1 0.00000 3.72781 57. RY*( 1)Br 2 0.00226 0.60458 58. RY*( 2)Br 2 0.00129 0.49091 59. RY*( 3)Br 2 0.00129 0.49092 60. RY*( 4)Br 2 0.00055 0.59545 61. RY*( 5)Br 2 0.00055 0.59544 62. RY*( 6)Br 2 0.00024 0.94467 63. RY*( 7)Br 2 0.00007 0.59022 64. RY*( 8)Br 2 0.00004 0.51599 65. RY*( 9)Br 2 0.00004 0.51599 66. RY*( 10)Br 2 0.00000 29.09637 67. RY*( 11)Br 2 0.00001 1.50907 68. RY*( 12)Br 2 0.00000 52.30786 69. RY*( 1)Cl 3 0.00325 0.51856 70. RY*( 2)Cl 3 0.00267 0.52499 71. RY*( 3)Cl 3 0.00220 0.53315 72. RY*( 4)Cl 3 0.00027 0.85526 73. RY*( 5)Cl 3 0.00024 0.84091 74. RY*( 6)Cl 3 0.00009 1.17717 75. RY*( 7)Cl 3 0.00002 0.87682 76. RY*( 8)Cl 3 0.00002 0.55615 77. RY*( 9)Cl 3 0.00002 0.85661 78. RY*( 10)Cl 3 0.00000 3.94190 79. RY*( 1)Cl 4 0.00325 0.51855 80. RY*( 2)Cl 4 0.00267 0.52500 81. RY*( 3)Cl 4 0.00220 0.53315 82. RY*( 4)Cl 4 0.00027 0.85525 83. RY*( 5)Cl 4 0.00024 0.84091 84. RY*( 6)Cl 4 0.00009 1.17718 85. RY*( 7)Cl 4 0.00002 0.86001 86. RY*( 8)Cl 4 0.00002 0.54849 87. RY*( 9)Cl 4 0.00002 0.88106 88. RY*( 10)Cl 4 0.00000 3.94191 89. RY*( 1)Cl 5 0.00325 0.51855 90. RY*( 2)Cl 5 0.00267 0.52500 91. RY*( 3)Cl 5 0.00220 0.53315 92. RY*( 4)Cl 5 0.00027 0.85525 93. RY*( 5)Cl 5 0.00024 0.84091 94. RY*( 6)Cl 5 0.00009 1.17718 95. RY*( 7)Cl 5 0.00002 0.86001 96. RY*( 8)Cl 5 0.00002 0.54849 97. RY*( 9)Cl 5 0.00002 0.88106 98. RY*( 10)Cl 5 0.00000 3.94191 99. BD*( 1) C 1 -Br 2 0.11746 -0.02524 57(g),53(g) 100. BD*( 1) C 1 -Cl 3 0.10315 0.03579 101(g),102(g),69(g),74(g) 55(g) 101. BD*( 1) C 1 -Cl 4 0.10315 0.03579 102(g),100(g),79(g),84(g) 102. BD*( 1) C 1 -Cl 5 0.10315 0.03579 101(g),100(g),89(g),94(g) ------------------------------- Total Lewis 91.48881 ( 99.4444%) Valence non-Lewis 0.42691 ( 0.4640%) Rydberg non-Lewis 0.08428 ( 0.0916%) ------------------------------- Total unit 1 92.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C1Br1Cl3\BESSELMAN\24-Apr-2024 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \CCl3Br\\0,1\C\Br,1,1.970659\Cl,1,1.788265715,2,109.0639088\Cl,1,1.788 265105,2,109.0639156,3,-120.0000126,0\Cl,1,1.788265105,2,109.0639156,3 ,120.0000126,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-3990.3640655\RM SD=3.807e-09\Dipole=-0.0000076,0.,0.0751166\Quadrupole=-0.3040189,-0.3 040349,0.6080538,0.,0.0000003,0.\PG=C03 [C3(C1Br1),X(Cl3)]\\@ The archive entry for this job was punched. UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 24 08:54:04 2024.