Entering Link 1 = C:\G03W\l1.exe PID= 3096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 07-Feb-2011 ****************************************** %chk=tlbr3_opt2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo) ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- tlbr3 freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Tl Br 1 B1 Br 1 B2 2 A1 Br 1 B3 3 A2 2 D1 0 Variables: B1 2.65096 B2 2.65096 B3 2.65096 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.651 calculate D2E/DX2 analytically ! ! B2 2.651 calculate D2E/DX2 analytically ! ! B3 2.651 calculate D2E/DX2 analytically ! ! A1 120.0 calculate D2E/DX2 analytically ! ! A2 120.0 calculate D2E/DX2 analytically ! ! D1 180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.650964 3 35 0 2.295802 0.000000 -1.325482 4 35 0 -2.295802 0.000000 -1.325482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.650964 0.000000 3 Br 2.650964 4.591604 0.000000 4 Br 2.650964 4.591604 4.591604 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),3C2(Br)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 81 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.650964 0.000000 3 35 0 -2.295802 -1.325482 0.000000 4 35 0 2.295802 -1.325482 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074917 0.6074917 0.3037459 Standard basis: LANL2DZ (5D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 66 primitive gaussians, 44 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.4369967528 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 42 RedAO= T NBF= 18 4 12 8 NBsUse= 42 1.00D-06 NBFU= 18 4 12 8 Defaulting to unpruned grid for atomic number 81. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.44D-02 ExpMax= 8.65D+00 ExpMxC= 8.65D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 81. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E") (E") (E') (E') (A1') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. 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. Keep R1 integrals in memory in canonical form, NReq= 2246874. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB+HF-LYP) = -91.2181285074 A.U. after 11 cycles Convg = 0.5387D-09 -V/T = 2.9656 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 81. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1311044. Defaulting to unpruned grid for atomic number 81. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 7 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 87.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.86511 -0.86511 -0.86089 -0.85379 -0.85379 Alpha occ. eigenvalues -- -0.76896 -0.75847 -0.75847 -0.46888 -0.35597 Alpha occ. eigenvalues -- -0.35597 -0.32778 -0.31487 -0.31487 -0.31482 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18786 -0.08859 -0.00120 -0.00120 0.13191 Alpha virt. eigenvalues -- 0.14340 0.14340 0.48263 0.48263 0.51710 Alpha virt. eigenvalues -- 0.51710 0.51920 0.53229 0.54091 0.54091 Alpha virt. eigenvalues -- 0.56384 1.27974 1.27974 1.28964 1.31982 Alpha virt. eigenvalues -- 1.31982 8.40911 17.75946 18.29788 18.29788 Molecular Orbital Coefficients 1 2 3 4 5 (E')--O (E')--O (A1')--O (E")--O (E")--O EIGENVALUES -- -0.86511 -0.86511 -0.86089 -0.85379 -0.85379 1 1 Tl 1S 0.00000 0.00000 -0.01203 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01042 0.00000 0.00000 3 3PX -0.01444 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 -0.01444 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.01388 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 0.01388 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 5D 0 0.00000 0.00000 0.61912 0.00000 0.00000 10 5D+1 0.00000 0.00000 0.00000 0.00000 0.64520 11 5D-1 0.00000 0.00000 0.00000 0.64520 0.00000 12 5D+2 0.00000 0.61321 0.00000 0.00000 0.00000 13 5D-2 0.61321 0.00000 0.00000 0.00000 0.00000 14 6D 0 0.00000 0.00000 0.46285 0.00000 0.00000 15 6D+1 0.00000 0.00000 0.00000 0.00000 0.47836 16 6D-1 0.00000 0.00000 0.00000 0.47836 0.00000 17 6D+2 0.00000 0.46072 0.00000 0.00000 0.00000 18 6D-2 0.46072 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S 0.00000 -0.05644 -0.03699 0.00000 0.00000 20 2S 0.00000 -0.15314 -0.09814 0.00000 0.00000 21 3PX 0.00552 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.03920 0.02449 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00517 0.00000 24 4PX 0.01274 0.00000 0.00000 0.00000 0.00000 25 4PY 0.00000 0.02251 0.01602 0.00000 0.00000 26 4PZ 0.00000 0.00000 0.00000 0.01745 0.00000 27 3 Br 1S 0.04888 0.02822 -0.03699 0.00000 0.00000 28 2S 0.13263 0.07657 -0.09814 0.00000 0.00000 29 3PX 0.03078 0.01458 -0.02121 0.00000 0.00000 30 3PY 0.01458 0.01394 -0.01224 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 -0.00259 -0.00448 32 4PX 0.02006 0.00423 -0.01387 0.00000 0.00000 33 4PY 0.00423 0.01518 -0.00801 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 -0.00872 -0.01511 35 4 Br 1S -0.04888 0.02822 -0.03699 0.00000 0.00000 36 2S -0.13263 0.07657 -0.09814 0.00000 0.00000 37 3PX 0.03078 -0.01458 0.02121 0.00000 0.00000 38 3PY -0.01458 0.01394 -0.01224 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00259 0.00448 40 4PX 0.02006 -0.00423 0.01387 0.00000 0.00000 41 4PY -0.00423 0.01518 -0.00801 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 -0.00872 0.01511 6 7 8 9 10 (A1')--O (E')--O (E')--O (A1')--O (E')--O EIGENVALUES -- -0.76896 -0.75847 -0.75847 -0.46888 -0.35597 1 1 Tl 1S 0.05603 0.00000 0.00000 0.24918 0.00000 2 2S 0.10243 0.00000 0.00000 0.53574 0.00000 3 3PX 0.00000 0.00000 -0.05018 0.00000 0.00000 4 3PY 0.00000 0.05018 0.00000 0.00000 -0.25125 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 -0.00138 0.00000 0.00000 7 4PY 0.00000 0.00138 0.00000 0.00000 -0.00440 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 5D 0 0.17649 0.00000 0.00000 0.02905 0.00000 10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 5D+2 0.00000 0.18770 0.00000 0.00000 -0.06132 13 5D-2 0.00000 0.00000 -0.18770 0.00000 0.00000 14 6D 0 0.12111 0.00000 0.00000 0.00810 0.00000 15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 6D+2 0.00000 0.12810 0.00000 0.00000 -0.02299 18 6D-2 0.00000 0.00000 -0.12810 0.00000 0.00000 19 2 Br 1S 0.15414 0.22489 0.00000 -0.05608 0.03528 20 2S 0.40528 0.59771 0.00000 -0.18887 0.11635 21 3PX 0.00000 0.00000 -0.00378 0.00000 0.00000 22 3PY -0.03095 -0.03417 0.00000 -0.16874 0.39275 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 -0.00405 0.00000 0.00000 25 4PY -0.01522 -0.01695 0.00000 -0.11292 0.32767 26 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3 Br 1S 0.15414 -0.11244 0.19476 -0.05608 -0.01764 28 2S 0.40528 -0.29885 0.51763 -0.18887 -0.05818 29 3PX 0.02680 -0.01644 0.02469 0.14613 0.22724 30 3PY 0.01547 -0.00571 0.01644 0.08437 -0.00085 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX 0.01318 -0.00910 0.01170 0.09779 0.19683 33 4PY 0.00761 -0.00120 0.00910 0.05646 -0.01324 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S 0.15414 -0.11244 -0.19476 -0.05608 -0.01764 36 2S 0.40528 -0.29885 -0.51763 -0.18887 -0.05818 37 3PX -0.02680 0.01644 0.02469 -0.14613 -0.22724 38 3PY 0.01547 -0.00571 -0.01644 0.08437 -0.00085 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PX -0.01318 0.00910 0.01170 -0.09779 -0.19683 41 4PY 0.00761 -0.00120 -0.00910 0.05646 -0.01324 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (E')--O (A2")--O (E")--O (E")--O (E')--O EIGENVALUES -- -0.35597 -0.32778 -0.31487 -0.31487 -0.31482 1 1 Tl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX -0.25125 0.00000 0.00000 0.00000 -0.01296 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.14167 0.00000 0.00000 0.00000 6 4PX -0.00440 0.00000 0.00000 0.00000 0.06183 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.08432 0.00000 0.00000 0.00000 9 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 5D+1 0.00000 0.00000 0.00000 0.04926 0.00000 11 5D-1 0.00000 0.00000 -0.04926 0.00000 0.00000 12 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 5D-2 -0.06132 0.00000 0.00000 0.00000 -0.07963 14 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 6D+1 0.00000 0.00000 0.00000 0.01563 0.00000 16 6D-1 0.00000 0.00000 -0.01563 0.00000 0.00000 17 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D-2 -0.02299 0.00000 0.00000 0.00000 -0.02830 19 2 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 3PX -0.13204 0.00000 0.00000 0.00000 0.41962 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.30082 0.44637 0.00000 0.00000 24 4PX -0.12688 0.00000 0.00000 0.00000 0.40380 25 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 4PZ 0.00000 0.27862 0.44499 0.00000 0.00000 27 3 Br 1S -0.03056 0.00000 0.00000 0.00000 -0.00097 28 2S -0.10076 0.00000 0.00000 0.00000 0.01010 29 3PX 0.26155 0.00000 0.00000 0.00000 0.22402 30 3PY 0.22724 0.00000 0.00000 0.00000 -0.11293 31 3PZ 0.00000 0.30082 -0.22318 0.38657 0.00000 32 4PX 0.21403 0.00000 0.00000 0.00000 0.21819 33 4PY 0.19683 0.00000 0.00000 0.00000 -0.10716 34 4PZ 0.00000 0.27862 -0.22250 0.38538 0.00000 35 4 Br 1S 0.03056 0.00000 0.00000 0.00000 0.00097 36 2S 0.10076 0.00000 0.00000 0.00000 -0.01010 37 3PX 0.26155 0.00000 0.00000 0.00000 0.22402 38 3PY -0.22724 0.00000 0.00000 0.00000 0.11293 39 3PZ 0.00000 0.30082 -0.22318 -0.38657 0.00000 40 4PX 0.21403 0.00000 0.00000 0.00000 0.21819 41 4PY -0.19683 0.00000 0.00000 0.00000 0.10716 42 4PZ 0.00000 0.27862 -0.22250 -0.38538 0.00000 16 17 18 19 20 (E')--O (A2')--O (A1')--V (A2")--V (E')--V EIGENVALUES -- -0.31482 -0.31093 -0.18786 -0.08859 -0.00120 1 1 Tl 1S 0.00000 0.00000 0.23675 0.00000 0.00000 2 2S 0.00000 0.00000 0.76251 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.49932 4 3PY -0.01296 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.60322 0.00000 6 4PX 0.00000 0.00000 0.00000 0.00000 0.96224 7 4PY 0.06183 0.00000 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.54213 0.00000 9 5D 0 0.00000 0.00000 -0.08338 0.00000 0.00000 10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 5D+2 -0.07963 0.00000 0.00000 0.00000 0.00000 13 5D-2 0.00000 0.00000 0.00000 0.00000 -0.06759 14 6D 0 0.00000 0.00000 -0.03320 0.00000 0.00000 15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 6D+2 -0.02830 0.00000 0.00000 0.00000 0.00000 18 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01476 19 2 Br 1S 0.00112 0.00000 -0.03034 0.00000 0.00000 20 2S -0.01166 0.00000 -0.13537 0.00000 0.00000 21 3PX 0.00000 0.32145 0.00000 0.00000 -0.15395 22 3PY 0.15882 0.00000 0.29063 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 -0.13751 0.00000 24 4PX 0.00000 0.31216 0.00000 0.00000 -0.19839 25 4PY 0.15632 0.00000 0.35097 0.00000 0.00000 26 4PZ 0.00000 0.00000 0.00000 -0.18556 0.00000 27 3 Br 1S -0.00056 0.00000 -0.03034 0.00000 0.07633 28 2S 0.00583 0.00000 -0.13537 0.00000 0.43820 29 3PX -0.11293 -0.16073 -0.25169 0.00000 0.07705 30 3PY 0.35442 0.27839 -0.14531 0.00000 0.13336 31 3PZ 0.00000 0.00000 0.00000 -0.13751 0.00000 32 4PX -0.10716 -0.15608 -0.30395 0.00000 0.20638 33 4PY 0.34193 0.27034 -0.17548 0.00000 0.23369 34 4PZ 0.00000 0.00000 0.00000 -0.18556 0.00000 35 4 Br 1S -0.00056 0.00000 -0.03034 0.00000 -0.07633 36 2S 0.00583 0.00000 -0.13537 0.00000 -0.43820 37 3PX 0.11293 -0.16073 0.25169 0.00000 0.07705 38 3PY 0.35442 -0.27839 -0.14531 0.00000 -0.13336 39 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-0.08033 38 3PY -0.02423 0.08336 0.00000 -0.02517 0.09116 39 3PZ 0.00000 0.00000 -0.01828 0.00000 0.00000 40 4PX 0.02638 -0.08703 0.00000 0.02487 -0.07306 41 4PY -0.03187 0.07956 0.00000 -0.03232 0.08571 42 4PZ 0.00000 0.00000 -0.03109 0.00000 0.00000 26 27 28 29 30 26 4PZ 0.55191 27 3 Br 1S 0.00000 0.16656 28 2S 0.00000 0.44769 1.20788 29 3PX 0.00000 -0.01373 -0.05948 0.46676 30 3PY 0.00000 -0.00793 -0.03434 -0.07334 0.55145 31 3PZ -0.03109 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 -0.01741 -0.06289 0.40566 -0.09676 33 4PY 0.00000 -0.01005 -0.03631 -0.09676 0.51739 34 4PZ -0.04306 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S 0.00000 0.00154 0.00623 -0.00613 0.00375 36 2S 0.00000 0.00623 0.02473 -0.03055 0.02004 37 3PX 0.00000 0.00613 0.03055 0.11717 0.03433 38 3PY 0.00000 0.00375 0.02004 -0.03433 -0.01805 39 3PZ -0.03109 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00343 0.02030 0.11775 0.02089 41 4PY 0.00000 0.00568 0.02628 -0.03428 -0.01181 42 4PZ -0.04306 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.57953 32 4PX 0.00000 0.35715 33 4PY 0.00000 -0.11340 0.48808 34 4PZ 0.56508 0.00000 0.00000 0.55191 35 4 Br 1S 0.00000 -0.00343 0.00568 0.00000 0.16656 36 2S 0.00000 -0.02030 0.02628 0.00000 0.44769 37 3PX 0.00000 0.11775 0.03428 0.00000 0.01373 38 3PY 0.00000 -0.02089 -0.01181 0.00000 -0.00793 39 3PZ -0.01828 0.00000 0.00000 -0.03109 0.00000 40 4PX 0.00000 0.11613 0.02037 0.00000 0.01741 41 4PY 0.00000 -0.02037 -0.00555 0.00000 -0.01005 42 4PZ -0.03109 0.00000 0.00000 -0.04306 0.00000 36 37 38 39 40 36 2S 1.20788 37 3PX 0.05948 0.46676 38 3PY -0.03434 0.07334 0.55145 39 3PZ 0.00000 0.00000 0.00000 0.57953 40 4PX 0.06289 0.40566 0.09676 0.00000 0.35715 41 4PY -0.03631 0.09676 0.51739 0.00000 0.11340 42 4PZ 0.00000 0.00000 0.00000 0.56508 0.00000 41 42 41 4PY 0.48808 42 4PZ 0.00000 0.55191 Full Mulliken population analysis: 1 2 3 4 5 1 1 Tl 1S 0.13075 2 2S 0.20735 0.59523 3 3PX 0.00000 0.00000 0.13204 4 3PY 0.00000 0.00000 0.00000 0.13204 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.04014 6 4PX 0.00000 0.00000 0.00023 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00023 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.01586 9 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S -0.00022 -0.00271 0.00000 0.00088 0.00000 20 2S -0.00398 -0.02449 0.00000 0.00170 0.00000 21 3PX 0.00000 0.00000 0.00256 0.00000 0.00000 22 3PY 0.00561 0.02183 0.00000 0.04343 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00392 24 4PX 0.00000 0.00000 0.00912 0.00000 0.00000 25 4PY 0.01570 0.04523 0.00000 0.07486 0.00000 26 4PZ 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-0.00198 0.00319 0.00000 0.00008 0.00000 33 4PY 0.00319 0.00730 0.00000 0.00003 0.00000 34 4PZ 0.00000 0.00000 0.01383 0.00000 -0.00018 35 4 Br 1S -0.00022 -0.00007 0.00000 0.00000 0.00000 36 2S -0.00182 -0.00061 0.00000 -0.00005 0.00000 37 3PX -0.00126 0.00128 0.00000 0.00001 0.00000 38 3PY 0.00128 0.00204 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00474 0.00000 -0.00001 40 4PX -0.00198 0.00319 0.00000 0.00008 0.00000 41 4PY 0.00319 0.00730 0.00000 0.00003 0.00000 42 4PZ 0.00000 0.00000 0.01383 0.00000 -0.00018 11 12 13 14 15 11 5D-1 0.83742 12 5D+2 0.00000 0.84273 13 5D-2 0.00000 0.00000 0.84273 14 6D 0 0.00000 0.00000 0.00000 0.45792 15 6D+1 0.00000 0.00000 0.00000 0.00000 0.45814 16 6D-1 0.35273 0.00000 0.00000 0.00000 0.00000 17 6D+2 0.00000 0.35367 0.00000 0.00000 0.00000 18 6D-2 0.00000 0.00000 0.35367 0.00000 0.00000 19 2 Br 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 20 2S 0.00000 -0.00018 0.00000 -0.00015 0.00000 21 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 22 3PY 0.00000 -0.00012 0.00000 0.00043 0.00000 23 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 -0.00035 0.00000 0.00000 25 4PY 0.00000 -0.00103 0.00000 0.00066 0.00000 26 4PZ -0.00023 0.00000 0.00000 0.00000 0.00000 27 3 Br 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 28 2S 0.00000 -0.00005 -0.00014 -0.00015 0.00000 29 3PX 0.00000 0.00000 -0.00009 0.00032 0.00000 30 3PY 0.00000 -0.00004 0.00000 0.00011 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 32 4PX 0.00000 -0.00003 -0.00083 0.00050 0.00000 33 4PY 0.00000 -0.00049 -0.00003 0.00017 0.00000 34 4PZ -0.00006 0.00000 0.00000 0.00000 0.00016 35 4 Br 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 36 2S 0.00000 -0.00005 -0.00014 -0.00015 0.00000 37 3PX 0.00000 0.00000 -0.00009 0.00032 0.00000 38 3PY 0.00000 -0.00004 0.00000 0.00011 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 40 4PX 0.00000 -0.00003 -0.00083 0.00050 0.00000 41 4PY 0.00000 -0.00049 -0.00003 0.00017 0.00000 42 4PZ -0.00006 0.00000 0.00000 0.00000 0.00016 16 17 18 19 20 16 6D-1 0.45814 17 6D+2 0.00000 0.46000 18 6D-2 0.00000 0.00000 0.46000 19 2 Br 1S 0.00000 -0.00008 0.00000 0.16656 20 2S 0.00000 -0.00046 0.00000 0.32307 1.20788 21 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 22 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 23 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 -0.00032 0.00000 0.00000 25 4PY 0.00000 -0.00093 0.00000 0.00000 0.00000 26 4PZ 0.00021 0.00000 0.00000 0.00000 0.00000 27 3 Br 1S 0.00000 -0.00002 -0.00006 0.00000 0.00000 28 2S 0.00000 -0.00011 -0.00034 0.00000 0.00002 29 3PX 0.00000 0.00011 -0.00013 0.00000 0.00000 30 3PY 0.00000 -0.00022 0.00011 0.00000 0.00000 31 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 -0.00003 -0.00075 0.00000 0.00006 33 4PY 0.00000 -0.00044 -0.00003 -0.00001 -0.00024 34 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S 0.00000 -0.00002 -0.00006 0.00000 0.00000 36 2S 0.00000 -0.00011 -0.00034 0.00000 0.00002 37 3PX 0.00000 0.00011 -0.00013 0.00000 0.00000 38 3PY 0.00000 -0.00022 0.00011 0.00000 0.00000 39 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 -0.00003 -0.00075 0.00000 0.00006 41 4PY 0.00000 -0.00044 -0.00003 -0.00001 -0.00024 42 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PX 0.59379 22 3PY 0.00000 0.42442 23 3PZ 0.00000 0.00000 0.57953 24 4PX 0.38958 0.00000 0.00000 0.55355 25 4PY 0.00000 0.23772 0.00000 0.00000 0.29168 26 4PZ 0.00000 0.00000 0.38402 0.00000 0.00000 27 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 2S 0.00000 0.00000 0.00000 -0.00015 -0.00003 29 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00014 30 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00025 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX -0.00002 -0.00015 0.00000 -0.00022 -0.00184 33 4PY -0.00006 -0.00022 0.00000 -0.00081 -0.00326 34 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 -0.00015 -0.00003 37 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00014 38 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00025 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PX -0.00002 -0.00015 0.00000 -0.00022 -0.00184 41 4PY -0.00006 -0.00022 0.00000 -0.00081 -0.00326 42 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 26 27 28 29 30 26 4PZ 0.55191 27 3 Br 1S 0.00000 0.16656 28 2S 0.00000 0.32307 1.20788 29 3PX 0.00000 0.00000 0.00000 0.46676 30 3PY 0.00000 0.00000 0.00000 0.00000 0.55145 31 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.27568 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.35161 34 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00002 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00000 -0.00018 -0.00044 0.00000 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.57953 32 4PX 0.00000 0.35715 33 4PY 0.00000 0.00000 0.48808 34 4PZ 0.38402 0.00000 0.00000 0.55191 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.16656 36 2S 0.00000 -0.00018 0.00000 0.00000 0.32307 37 3PX 0.00000 -0.00044 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 4PX 0.00000 -0.00610 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 42 4PZ -0.00001 0.00000 0.00000 -0.00024 0.00000 36 37 38 39 40 36 2S 1.20788 37 3PX 0.00000 0.46676 38 3PY 0.00000 0.00000 0.55145 39 3PZ 0.00000 0.00000 0.00000 0.57953 40 4PX 0.00000 0.27568 0.00000 0.00000 0.35715 41 4PY 0.00000 0.00000 0.35161 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.38402 0.00000 41 42 41 4PY 0.48808 42 4PZ 0.00000 0.55191 Gross orbital populations: 1 1 1 Tl 1S 0.38945 2 2S 0.92216 3 3PX 0.33110 4 3PY 0.33110 5 3PZ 0.10825 6 4PX 0.02676 7 4PY 0.02676 8 4PZ 0.08579 9 5D 0 1.18216 10 5D+1 1.18978 11 5D-1 1.18978 12 5D+2 1.19384 13 5D-2 1.19384 14 6D 0 0.81200 15 6D+1 0.81101 16 6D-1 0.81101 17 6D+2 0.81080 18 6D-2 0.81080 19 2 Br 1S 0.48717 20 2S 1.50057 21 3PX 0.99058 22 3PY 0.73098 23 3PZ 0.97206 24 4PX 0.96424 25 4PY 0.64953 26 4PZ 0.96274 27 3 Br 1S 0.48717 28 2S 1.50057 29 3PX 0.79588 30 3PY 0.92568 31 3PZ 0.97206 32 4PX 0.72821 33 4PY 0.88556 34 4PZ 0.96274 35 4 Br 1S 0.48717 36 2S 1.50057 37 3PX 0.79588 38 3PY 0.92568 39 3PZ 0.97206 40 4PX 0.72821 41 4PY 0.88556 42 4PZ 0.96274 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521259 0.235051 0.235051 0.235051 2 Br 0.235051 7.038083 -0.007636 -0.007636 3 Br 0.235051 -0.007636 7.038083 -0.007636 4 Br 0.235051 -0.007636 -0.007636 7.038083 Mulliken atomic charges: 1 1 Tl 0.773587 2 Br -0.257862 3 Br -0.257862 4 Br -0.257862 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773587 2 Br -0.257862 3 Br -0.257862 4 Br -0.257862 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Tl 1.442973 2 Br -0.480977 3 Br -0.480988 4 Br -0.480988 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 1.442973 2 Br -0.480977 3 Br -0.480988 4 Br -0.480988 Sum of APT charges= 0.00002 Electronic spatial extent (au): = 691.9243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.7499 YY= -77.7499 ZZ= -66.3060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8146 YY= -3.8146 ZZ= 7.6292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.7926 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.7926 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1097.1067 YYYY= -1097.1067 ZZZZ= -95.3067 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.7022 XXZZ= -202.1691 YYZZ= -202.1691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143699675281D+01 E-N=-3.440345857171D+02 KE= 4.640811585928D+01 Symmetry A1 KE= 1.815312072590D+01 Symmetry A2 KE= 7.879034569956D+00 Symmetry B1 KE= 1.133703254622D+01 Symmetry B2 KE= 9.038928017215D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -0.86511 3.00957 2 (E')--O -0.86511 3.00957 3 (A1')--O -0.86089 3.05509 4 (E")--O -0.85379 3.27813 5 (E")--O -0.85379 3.27813 6 (A1')--O -0.76896 0.64218 7 (E')--O -0.75847 0.70367 8 (E')--O -0.75847 0.70367 9 (A1')--O -0.46888 0.37355 10 (E')--O -0.35597 0.61142 11 (E')--O -0.35597 0.61142 12 (A2")--O -0.32778 0.57995 13 (E")--O -0.31487 0.66139 14 (E")--O -0.31487 0.66139 15 (E')--O -0.31482 0.68109 16 (E')--O -0.31482 0.68109 17 (A2')--O -0.31093 0.66278 18 (A1')--V -0.18786 0.75792 19 (A2")--V -0.08859 0.35899 20 (E')--V -0.00120 0.47130 21 (E')--V -0.00120 0.47130 22 (A2")--V 0.13191 0.37196 23 (E')--V 0.14340 0.52692 24 (E')--V 0.14340 0.52692 25 (E")--V 0.48263 1.20465 26 (E")--V 0.48263 1.20465 27 (E')--V 0.51710 1.16407 28 (E')--V 0.51710 1.16407 29 (A2')--V 0.51920 1.19480 30 (A1')--V 0.53229 1.19588 31 (E')--V 0.54091 1.23463 32 (E')--V 0.54091 1.23463 33 (A2")--V 0.56384 1.21321 34 (E")--V 1.27974 4.15802 35 (E")--V 1.27974 4.15802 36 (A1')--V 1.28964 4.19127 37 (E')--V 1.31982 4.20390 38 (E')--V 1.31982 4.20390 39 (A1')--V 8.40911 1.83217 40 (A1')--V 17.75946 4.23071 41 (E')--V 18.29788 4.30193 42 (E')--V 18.29788 4.30193 Total kinetic energy from orbitals= 4.640811585928D+01 Exact polarizability: 116.680 0.000 116.682 0.000 0.000 27.798 Approx polarizability: 223.277 0.000 223.277 0.000 0.000 34.695 ******************************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 Analyzing the SCF density Job title: tlbr3 freq Storage needed: 5490 in NPA, 7216 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Tl 1 S Val( 6S) 1.18580 -0.36718 2 Tl 1 S Ryd( 7S) 0.00015 8.38631 3 Tl 1 px Val( 6p) 0.22866 -0.00952 4 Tl 1 px Ryd( 7p) 0.00437 0.19298 5 Tl 1 py Val( 6p) 0.22866 -0.00952 6 Tl 1 py Ryd( 7p) 0.00437 0.19298 7 Tl 1 pz Val( 6p) 0.15632 -0.10447 8 Tl 1 pz Ryd( 7p) 0.00031 0.12942 9 Tl 1 dxy Cor( 5d) 1.99817 -0.85233 10 Tl 1 dxy Ryd( 6d) 0.00052 1.35020 11 Tl 1 dxz Cor( 5d) 1.99991 -0.85274 12 Tl 1 dxz Ryd( 6d) 0.00015 1.27135 13 Tl 1 dyz Cor( 5d) 1.99991 -0.85274 14 Tl 1 dyz Ryd( 6d) 0.00015 1.27135 15 Tl 1 dx2y2 Cor( 5d) 1.99817 -0.85233 16 Tl 1 dx2y2 Ryd( 6d) 0.00052 1.35020 17 Tl 1 dz2 Cor( 5d) 1.99206 -0.85202 18 Tl 1 dz2 Ryd( 6d) 0.00006 1.33239 19 Br 2 S Val( 4S) 1.95484 -0.73769 20 Br 2 S Ryd( 5S) 0.00005 17.93446 21 Br 2 px Val( 4p) 1.96990 -0.31159 22 Br 2 px Ryd( 5p) 0.00006 0.54104 23 Br 2 py Val( 4p) 1.52759 -0.32230 24 Br 2 py Ryd( 5p) 0.00037 0.59511 25 Br 2 pz Val( 4p) 1.94761 -0.31345 26 Br 2 pz Ryd( 5p) 0.00014 0.51499 27 Br 3 S Val( 4S) 1.95484 -0.73769 28 Br 3 S Ryd( 5S) 0.00005 17.93446 29 Br 3 px Val( 4p) 1.63817 -0.31962 30 Br 3 px Ryd( 5p) 0.00029 0.58159 31 Br 3 py Val( 4p) 1.85933 -0.31427 32 Br 3 py Ryd( 5p) 0.00014 0.55456 33 Br 3 pz Val( 4p) 1.94761 -0.31345 34 Br 3 pz Ryd( 5p) 0.00014 0.51499 35 Br 4 S Val( 4S) 1.95484 -0.73769 36 Br 4 S Ryd( 5S) 0.00005 17.93446 37 Br 4 px Val( 4p) 1.63817 -0.31962 38 Br 4 px Ryd( 5p) 0.00029 0.58159 39 Br 4 py Val( 4p) 1.85933 -0.31427 40 Br 4 py Ryd( 5p) 0.00014 0.55456 41 Br 4 pz Val( 4p) 1.94761 -0.31345 42 Br 4 pz Ryd( 5p) 0.00014 0.51499 [152 electrons found in the effective core potential] WARNING: 3 low occupancy (<1.9990e) core orbitals found on Tl 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Tl 1 1.20173 77.98822 1.79945 0.01060 79.79827 Br 2 -0.40058 28.00000 7.39995 0.00063 35.40058 Br 3 -0.40058 28.00000 7.39995 0.00063 35.40058 Br 4 -0.40058 28.00000 7.39995 0.00063 35.40058 ======================================================================= * Total * 0.00000 161.98822 23.99930 0.01248 186.00000 Natural Population -------------------------------------------------------- Effective Core 152.00000 Core 9.98822 ( 99.8822% of 10) Valence 23.99930 ( 99.9971% of 24) Natural Minimal Basis 185.98752 ( 99.9933% of 186) Natural Rydberg Basis 0.01248 ( 0.0067% of 186) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Tl 1 [core]6S( 1.19)6p( 0.61)7p( 0.01) Br 2 [core]4S( 1.95)4p( 5.45) Br 3 [core]4S( 1.95)4p( 5.45) Br 4 [core]4S( 1.95)4p( 5.45) 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) 1.90 184.97390 1.02610 5 2 0 10 3 4 0.69 2(2) 1.90 184.97390 1.02610 5 2 0 10 3 4 0.69 3(1) 1.80 184.97390 1.02610 5 2 0 10 1 4 0.69 4(2) 1.80 184.97390 1.02610 5 2 0 10 1 4 0.69 5(1) 1.70 184.97390 1.02610 5 2 0 10 1 4 0.69 6(2) 1.70 184.97390 1.02610 5 2 0 10 1 4 0.69 7(1) 1.60 184.97390 1.02610 5 2 0 10 1 4 0.69 8(2) 1.60 184.97390 1.02610 5 2 0 10 1 4 0.69 9(1) 1.50 184.18910 1.81090 5 0 0 12 0 4 0.69 10(2) 1.50 184.18910 1.81090 5 0 0 12 0 4 0.69 11(1) 1.90 184.97390 1.02610 5 2 0 10 3 4 0.69 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 3 low occupancy (<1.9990e) core orbitals found on Tl 1 -------------------------------------------------------- Effective Core 152.00000 Core 9.98822 ( 99.882% of 10) Valence Lewis 22.98569 ( 95.774% of 24) ================== ============================ Total Lewis 184.97390 ( 99.448% of 186) ----------------------------------------------------- Valence non-Lewis 1.01381 ( 0.545% of 186) Rydberg non-Lewis 0.01228 ( 0.007% of 186) ================== ============================ Total non-Lewis 1.02610 ( 0.552% of 186) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.89514) BD ( 1)Tl 1 -Br 2 ( 24.59%) 0.4959*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%) -0.6961 0.0004 -0.2446 -0.0215 -0.6714 -0.0591 0.0000 0.0000 0.0000 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0296 0.0000 0.0045 ( 75.41%) 0.8684*Br 2 s( 5.25%)p18.04( 94.75%) -0.2292 -0.0033 0.0000 0.0000 0.9733 0.0152 0.0000 0.0000 2. (1.89514) BD ( 1)Tl 1 -Br 3 ( 24.59%) 0.4959*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%) 0.6961 -0.0004 -0.4591 -0.0404 -0.5475 -0.0482 0.0000 0.0000 0.0000 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.0000 -0.0045 ( 75.41%) 0.8684*Br 3 s( 5.25%)p18.04( 94.75%) 0.2292 0.0033 0.8429 0.0132 0.4866 0.0076 0.0000 0.0000 3. (1.99817) CR ( 1)Tl 1 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99991) CR ( 2)Tl 1 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 3)Tl 1 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99817) CR ( 4)Tl 1 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 1.0000 0.0000 0.0000 0.0000 7. (1.99206) CR ( 5)Tl 1 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 1.0000 0.0000 8. (0.25832) LP*( 1)Tl 1 s( 3.08%)p31.40( 96.86%)d 0.02( 0.05%) 0.1756 0.0003 0.8521 0.0205 -0.4919 -0.0118 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.0000 -0.0009 9. (0.15664) LP*( 2)Tl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.97996) LP ( 1)Br 2 s( 94.74%)p 0.06( 5.26%) 0.9734 -0.0002 0.0000 0.0000 0.2292 -0.0023 0.0000 0.0000 11. (1.96993) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0038 0.0000 0.0000 0.0000 0.0000 12. (1.94766) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0052 13. (1.97996) LP ( 1)Br 3 s( 94.74%)p 0.06( 5.26%) 0.9734 -0.0002 -0.1985 0.0020 -0.1146 0.0012 0.0000 0.0000 14. (1.96993) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.0019 0.8660 -0.0033 0.0000 0.0000 15. (1.94766) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0052 16. (1.97996) LP ( 1)Br 4 s( 94.75%)p 0.06( 5.25%) 0.9734 -0.0002 0.1985 -0.0020 -0.1146 0.0012 0.0000 0.0000 17. (1.96993) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 -0.0019 0.8660 -0.0033 0.0000 0.0000 18. (1.94766) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0052 19. (1.50274) LP ( 4)Br 4 s( 5.25%)p18.04( 94.75%) 0.2292 0.0012 -0.8429 -0.0111 0.4867 0.0064 0.0000 0.0000 20. (0.00570) RY*( 1)Tl 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 0.0000 0.0000 -0.0474 0.4871 -0.0821 0.8437 0.0000 0.0000 0.0000 -0.1025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1775 0.0000 0.0000 21. (0.00462) RY*( 2)Tl 1 s( 0.01%)p99.99( 96.68%)d99.99( 3.31%) 0.0115 0.0015 -0.0260 0.8511 0.0150 -0.4914 0.0000 0.0000 0.0000 -0.1576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0910 0.0000 0.0008 22. (0.00030) RY*( 3)Tl 1 s( 0.00%)p 1.00( 3.63%)d26.58( 96.37%) 0.0013 0.0060 -0.0205 -0.1890 -0.0025 -0.0109 0.0000 0.0000 0.0000 -0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 0.0024 23. (0.00030) RY*( 4)Tl 1 s( 0.00%)p 1.00( 4.14%)d23.17( 95.86%) 0.0007 0.0035 0.0025 0.0112 0.0233 0.2017 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.9791 0.0000 0.0014 24. (0.00016) RY*( 5)Tl 1 s( 91.60%)p 0.00( 0.00%)d 0.09( 8.40%) 0.0022 0.9571 -0.0002 -0.0003 0.0001 0.0002 0.0000 0.0000 0.0000 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.2898 25. (0.00015) RY*( 6)Tl 1 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 1.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00015) RY*( 7)Tl 1 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.00000) RY*( 8)Tl 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 9)Tl 1 s( 8.40%)p 0.00( 0.00%)d10.90( 91.60%) 29. (0.00016) RY*( 1)Br 2 s( 27.17%)p 2.68( 72.83%) -0.0052 0.5212 0.0000 0.0000 0.0139 -0.8533 0.0000 0.0000 30. (0.00009) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 31. (0.00004) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 32. (0.00002) RY*( 4)Br 2 s( 72.84%)p 0.37( 27.16%) 33. (0.00016) RY*( 1)Br 3 s( 27.17%)p 2.68( 72.83%) -0.0052 0.5212 -0.0120 0.7390 -0.0070 0.4267 0.0000 0.0000 34. (0.00009) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 35. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 36. (0.00002) RY*( 4)Br 3 s( 72.84%)p 0.37( 27.16%) 37. (0.00015) RY*( 1)Br 4 s( 25.27%)p 2.96( 74.73%) -0.0045 0.5027 0.0095 -0.7486 -0.0055 0.4322 0.0000 0.0000 38. (0.00009) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 39. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 40. (0.00002) RY*( 4)Br 4 s( 74.73%)p 0.34( 25.27%) 41. (0.29943) BD*( 1)Tl 1 -Br 2 ( 75.41%) 0.8684*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%) -0.6961 0.0004 -0.2446 -0.0215 -0.6714 -0.0591 0.0000 0.0000 0.0000 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0296 0.0000 0.0045 ( 24.59%) -0.4959*Br 2 s( 5.25%)p18.04( 94.75%) -0.2292 -0.0033 0.0000 0.0000 0.9733 0.0152 0.0000 0.0000 42. (0.29943) BD*( 1)Tl 1 -Br 3 ( 75.41%) 0.8684*Tl 1 s( 48.45%)p 1.06( 51.45%)d 0.00( 0.10%) 0.6961 -0.0004 -0.4591 -0.0404 -0.5475 -0.0482 0.0000 0.0000 0.0000 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.0000 -0.0045 ( 24.59%) -0.4959*Br 3 s( 5.25%)p18.04( 94.75%) 0.2292 0.0033 0.8429 0.0132 0.4866 0.0076 0.0000 0.0000 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 ======================================================================================== 1. BD ( 1)Tl 1 -Br 2 90.0 90.0 90.0 70.0 20.0 -- -- -- 2. BD ( 1)Tl 1 -Br 3 90.0 210.0 90.0 230.0 20.0 -- -- -- 8. LP*( 1)Tl 1 -- -- 90.0 330.0 -- -- -- -- 9. LP*( 2)Tl 1 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 2)Br 3 -- -- 90.0 120.0 -- -- -- -- 15. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Br 4 -- -- 90.0 60.0 -- -- -- -- 18. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 4)Br 4 -- -- 90.0 150.0 -- -- -- -- 41. BD*( 1)Tl 1 -Br 2 90.0 90.0 90.0 70.0 20.0 -- -- -- 42. BD*( 1)Tl 1 -Br 3 90.0 210.0 90.0 230.0 20.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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)Tl 1 -Br 2 / 42. BD*( 1)Tl 1 -Br 3 23.52 0.34 0.084 2. BD ( 1)Tl 1 -Br 3 / 41. BD*( 1)Tl 1 -Br 2 23.52 0.34 0.084 3. CR ( 1)Tl 1 / 42. BD*( 1)Tl 1 -Br 3 0.83 0.76 0.024 6. CR ( 4)Tl 1 / 41. BD*( 1)Tl 1 -Br 2 1.23 0.76 0.030 7. CR ( 5)Tl 1 / 41. BD*( 1)Tl 1 -Br 2 0.58 0.76 0.020 7. CR ( 5)Tl 1 / 42. BD*( 1)Tl 1 -Br 3 0.58 0.76 0.020 8. LP*( 1)Tl 1 / 29. RY*( 1)Br 2 0.63 6.22 0.156 8. LP*( 1)Tl 1 / 32. RY*( 4)Br 2 0.58 12.35 0.210 8. LP*( 1)Tl 1 / 33. RY*( 1)Br 3 0.63 6.22 0.156 8. LP*( 1)Tl 1 / 36. RY*( 4)Br 3 0.58 12.35 0.210 10. LP ( 1)Br 2 / 8. LP*( 1)Tl 1 2.44 0.69 0.039 10. LP ( 1)Br 2 / 20. RY*( 1)Tl 1 0.99 0.97 0.028 10. LP ( 1)Br 2 / 41. BD*( 1)Tl 1 -Br 2 0.84 0.61 0.022 10. LP ( 1)Br 2 / 42. BD*( 1)Tl 1 -Br 3 0.81 0.61 0.021 11. LP ( 2)Br 2 / 8. LP*( 1)Tl 1 5.32 0.29 0.037 11. LP ( 2)Br 2 / 42. BD*( 1)Tl 1 -Br 3 1.82 0.21 0.019 12. LP ( 3)Br 2 / 9. LP*( 2)Tl 1 7.96 0.21 0.037 13. LP ( 1)Br 3 / 8. LP*( 1)Tl 1 2.44 0.69 0.039 13. LP ( 1)Br 3 / 20. RY*( 1)Tl 1 0.99 0.97 0.028 13. LP ( 1)Br 3 / 41. BD*( 1)Tl 1 -Br 2 0.81 0.61 0.021 13. LP ( 1)Br 3 / 42. BD*( 1)Tl 1 -Br 3 0.84 0.61 0.022 14. LP ( 2)Br 3 / 8. LP*( 1)Tl 1 5.32 0.29 0.037 14. LP ( 2)Br 3 / 41. BD*( 1)Tl 1 -Br 2 1.82 0.21 0.019 15. LP ( 3)Br 3 / 9. LP*( 2)Tl 1 7.96 0.21 0.037 41. BD*( 1)Tl 1 -Br 2 / 8. LP*( 1)Tl 1 14.69 0.08 0.057 41. BD*( 1)Tl 1 -Br 2 / 24. RY*( 5)Tl 1 0.62 8.07 0.163 41. BD*( 1)Tl 1 -Br 2 / 29. RY*( 1)Br 2 3.87 6.30 0.360 41. BD*( 1)Tl 1 -Br 2 / 32. RY*( 4)Br 2 3.16 12.42 0.457 42. BD*( 1)Tl 1 -Br 3 / 8. LP*( 1)Tl 1 14.69 0.08 0.057 42. BD*( 1)Tl 1 -Br 3 / 24. RY*( 5)Tl 1 0.62 8.07 0.163 42. BD*( 1)Tl 1 -Br 3 / 33. RY*( 1)Br 3 3.87 6.30 0.360 42. BD*( 1)Tl 1 -Br 3 / 36. RY*( 4)Br 3 3.16 12.42 0.457 from unit 1 to unit 2 1. BD ( 1)Tl 1 -Br 2 / 37. RY*( 1)Br 4 0.12 6.29 0.025 1. BD ( 1)Tl 1 -Br 2 / 40. RY*( 4)Br 4 0.13 13.11 0.038 2. BD ( 1)Tl 1 -Br 3 / 37. RY*( 1)Br 4 0.12 6.29 0.025 2. BD ( 1)Tl 1 -Br 3 / 40. RY*( 4)Br 4 0.13 13.11 0.038 8. LP*( 1)Tl 1 / 37. RY*( 1)Br 4 3.86 5.87 0.374 8. LP*( 1)Tl 1 / 40. RY*( 4)Br 4 3.37 12.69 0.514 10. LP ( 1)Br 2 / 37. RY*( 1)Br 4 0.09 6.56 0.021 10. LP ( 1)Br 2 / 40. RY*( 4)Br 4 0.08 13.38 0.029 11. LP ( 2)Br 2 / 37. RY*( 1)Br 4 0.26 6.17 0.036 11. LP ( 2)Br 2 / 40. RY*( 4)Br 4 0.28 12.99 0.054 13. LP ( 1)Br 3 / 37. RY*( 1)Br 4 0.09 6.56 0.021 13. LP ( 1)Br 3 / 40. RY*( 4)Br 4 0.08 13.38 0.029 14. LP ( 2)Br 3 / 37. RY*( 1)Br 4 0.26 6.17 0.036 14. LP ( 2)Br 3 / 40. RY*( 4)Br 4 0.28 12.99 0.054 41. BD*( 1)Tl 1 -Br 2 / 37. RY*( 1)Br 4 0.07 5.95 0.047 41. BD*( 1)Tl 1 -Br 2 / 39. RY*( 3)Br 4 0.07 0.64 0.015 42. BD*( 1)Tl 1 -Br 3 / 37. RY*( 1)Br 4 0.07 5.95 0.047 42. BD*( 1)Tl 1 -Br 3 / 39. RY*( 3)Br 4 0.07 0.64 0.015 from unit 2 to unit 1 16. LP ( 1)Br 4 / 8. LP*( 1)Tl 1 15.15 0.69 0.097 16. LP ( 1)Br 4 / 21. RY*( 2)Tl 1 0.88 0.95 0.026 16. LP ( 1)Br 4 / 24. RY*( 5)Tl 1 0.42 8.68 0.054 16. LP ( 1)Br 4 / 28. RY*( 9)Tl 1 0.07 2.45 0.012 16. LP ( 1)Br 4 / 29. RY*( 1)Br 2 0.09 6.91 0.022 16. LP ( 1)Br 4 / 32. RY*( 4)Br 2 0.08 13.03 0.028 16. LP ( 1)Br 4 / 33. RY*( 1)Br 3 0.09 6.91 0.022 16. LP ( 1)Br 4 / 36. RY*( 4)Br 3 0.08 13.03 0.028 16. LP ( 1)Br 4 / 41. BD*( 1)Tl 1 -Br 2 0.25 0.61 0.012 16. LP ( 1)Br 4 / 42. BD*( 1)Tl 1 -Br 3 0.25 0.61 0.012 17. LP ( 2)Br 4 / 20. RY*( 1)Tl 1 0.29 0.57 0.011 17. LP ( 2)Br 4 / 23. RY*( 4)Tl 1 0.10 1.60 0.011 17. LP ( 2)Br 4 / 29. RY*( 1)Br 2 0.26 6.51 0.037 17. LP ( 2)Br 4 / 32. RY*( 4)Br 2 0.28 12.64 0.054 17. LP ( 2)Br 4 / 33. RY*( 1)Br 3 0.26 6.51 0.037 17. LP ( 2)Br 4 / 36. RY*( 4)Br 3 0.28 12.64 0.054 17. LP ( 2)Br 4 / 41. BD*( 1)Tl 1 -Br 2 4.00 0.21 0.028 17. LP ( 2)Br 4 / 42. BD*( 1)Tl 1 -Br 3 4.00 0.21 0.028 18. LP ( 3)Br 4 / 9. LP*( 2)Tl 1 7.96 0.21 0.037 18. LP ( 3)Br 4 / 26. RY*( 7)Tl 1 0.07 1.58 0.010 19. LP ( 4)Br 4 / 8. LP*( 1)Tl 1 54.07 0.33 0.127 19. LP ( 4)Br 4 / 21. RY*( 2)Tl 1 0.06 0.60 0.006 19. LP ( 4)Br 4 / 22. RY*( 3)Tl 1 0.08 1.64 0.012 19. LP ( 4)Br 4 / 24. RY*( 5)Tl 1 1.48 8.33 0.114 19. LP ( 4)Br 4 / 28. RY*( 9)Tl 1 0.63 2.09 0.038 19. LP ( 4)Br 4 / 41. BD*( 1)Tl 1 -Br 2 12.88 0.25 0.054 19. LP ( 4)Br 4 / 42. BD*( 1)Tl 1 -Br 3 12.88 0.25 0.054 within unit 2 19. LP ( 4)Br 4 / 37. RY*( 1)Br 4 3.19 6.20 0.145 19. LP ( 4)Br 4 / 40. RY*( 4)Br 4 2.59 13.02 0.189 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (TlBr2) 1. BD ( 1)Tl 1 -Br 2 1.89514 -0.43428 42(g),40(r),37(r) 2. BD ( 1)Tl 1 -Br 3 1.89514 -0.43428 41(g),40(r),37(r) 3. CR ( 1)Tl 1 1.99817 -0.85233 42(g) 4. CR ( 2)Tl 1 1.99991 -0.85274 5. CR ( 3)Tl 1 1.99991 -0.85274 6. CR ( 4)Tl 1 1.99817 -0.85233 41(g) 7. CR ( 5)Tl 1 1.99206 -0.85202 41(g),42(g) 8. LP*( 1)Tl 1 0.25832 -0.02046 41(g),42(g),37(r),40(r) 29(v),33(v),32(v),36(v) 9. LP*( 2)Tl 1 0.15664 -0.10618 10. LP ( 1)Br 2 1.97996 -0.70845 8(v),20(v),41(g),42(v),37(r) 40(r) 11. LP ( 2)Br 2 1.96993 -0.31162 8(v),42(v),40(r),37(r) 12. LP ( 3)Br 2 1.94766 -0.31348 9(v) 13. LP ( 1)Br 3 1.97996 -0.70845 8(v),20(v),42(g),41(v),37(r) 40(r) 14. LP ( 2)Br 3 1.96993 -0.31162 8(v),41(v),40(r),37(r) 15. LP ( 3)Br 3 1.94766 -0.31348 9(v) 20. RY*( 1)Tl 1 0.00570 0.25764 21. RY*( 2)Tl 1 0.00462 0.24605 22. RY*( 3)Tl 1 0.00030 1.29381 23. RY*( 4)Tl 1 0.00030 1.28677 24. RY*( 5)Tl 1 0.00016 7.97501 25. RY*( 6)Tl 1 0.00015 1.27135 26. RY*( 7)Tl 1 0.00015 1.27135 27. RY*( 8)Tl 1 0.00000 0.13113 28. RY*( 9)Tl 1 0.00000 1.74360 29. RY*( 1)Br 2 0.00016 6.20166 30. RY*( 2)Br 2 0.00009 0.51502 31. RY*( 3)Br 2 0.00004 0.54107 32. RY*( 4)Br 2 0.00002 12.32554 33. RY*( 1)Br 3 0.00016 6.20166 34. RY*( 2)Br 3 0.00009 0.51502 35. RY*( 3)Br 3 0.00004 0.54107 36. RY*( 4)Br 3 0.00002 12.32554 41. BD*( 1)Tl 1 -Br 2 0.29943 -0.09666 42(g),8(g),29(g),32(g),24(g) 37(r),39(r) 42. BD*( 1)Tl 1 -Br 3 0.29943 -0.09666 41(g),8(g),33(g),36(g),24(g) 37(r),39(r) ------------------------------- Total Lewis 149.57361 ( 99.3188%) Valence non-Lewis 1.01381 ( 0.6732%) Rydberg non-Lewis 0.01200 ( 0.0080%) ------------------------------- Total unit 1 150.59942 (100.0000%) Charge unit 1 0.40058 Molecular unit 2 (Br) 16. LP ( 1)Br 4 1.97996 -0.70845 8(r),21(r),24(r),41(r),42(r) 29(r),33(r),32(r),36(r) 28(r) 17. LP ( 2)Br 4 1.96993 -0.31162 41(r),42(r),20(r),32(r) 36(r),29(r),33(r),23(r) 18. LP ( 3)Br 4 1.94766 -0.31348 9(r),26(r) 19. LP ( 4)Br 4 1.50274 -0.35043 8(r),41(r),42(r),37(g),40(g) 24(r),28(r),22(r),21(r) 37. RY*( 1)Br 4 0.00015 5.85394 38. RY*( 2)Br 4 0.00009 0.51502 39. RY*( 3)Br 4 0.00004 0.54107 40. RY*( 4)Br 4 0.00002 12.67453 ------------------------------- Total Lewis 35.40029 ( 99.9992%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00028 ( 0.0008%) ------------------------------- Total unit 2 35.40058 (100.0000%) Charge unit 2 -0.40058 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 387. LDataN: DoStor=F MaxTD1= 8 Len= 415 LDataN: DoStor=T MaxTD1= 8 Len= 415 Defaulting to unpruned grid for atomic number 81. Full mass-weighted force constant matrix: Low frequencies --- -3.4046 -0.0026 -0.0004 0.0016 3.9515 3.9515 Low frequencies --- 46.4301 46.4304 52.1468 Diagonal vibrational polarizability: 61.4701402 61.4678206 57.8598874 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A2" Frequencies -- 46.4301 46.4304 52.1468 Red. masses -- 88.4613 88.4613 117.7209 Frc consts -- 0.1124 0.1124 0.1886 IR Inten -- 3.6866 3.6867 5.8465 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.28 0.00 -0.28 0.00 0.00 0.00 0.00 0.55 2 35 0.00 0.26 0.00 0.74 0.00 0.00 0.00 0.00 -0.48 3 35 0.43 -0.49 0.00 -0.01 -0.43 0.00 0.00 0.00 -0.48 4 35 -0.43 -0.49 0.00 -0.01 0.43 0.00 0.00 0.00 -0.48 4 5 6 A1' E' E' Frequencies -- 165.2642 210.6902 210.6902 Red. masses -- 78.9183 101.4033 101.4033 Frc consts -- 1.2699 2.6521 2.6521 IR Inten -- 0.0000 25.4825 25.4792 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.00 0.00 0.42 0.00 0.00 0.00 0.42 0.00 2 35 0.00 -0.58 0.00 0.01 0.00 0.00 0.00 -0.74 0.00 3 35 0.50 0.29 0.00 -0.55 -0.32 0.00 -0.32 -0.18 0.00 4 35 -0.50 0.29 0.00 -0.55 0.32 0.00 0.32 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 81 and mass 204.97450 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 441.72951 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2970.807952970.807955941.61590 X -0.14072 0.99005 0.00000 Y 0.99005 0.14072 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02915 0.02915 0.01458 Rotational constants (GHZ): 0.60749 0.60749 0.30375 Zero-point vibrational energy 4376.2 (Joules/Mol) 1.04595 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.80 66.80 75.03 237.78 303.14 (Kelvin) 303.14 Zero-point correction= 0.001667 (Hartree/Particle) Thermal correction to Energy= 0.008720 Thermal correction to Enthalpy= 0.009664 Thermal correction to Gibbs Free Energy= -0.035065 Sum of electronic and zero-point Energies= -91.216462 Sum of electronic and thermal Energies= -91.209409 Sum of electronic and thermal Enthalpies= -91.208464 Sum of electronic and thermal Free Energies= -91.253193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.472 17.430 94.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.146 Rotational 0.889 2.981 28.767 Vibrational 3.694 11.469 21.226 Vibration 1 0.595 1.979 4.964 Vibration 2 0.595 1.979 4.964 Vibration 3 0.596 1.977 4.734 Vibration 4 0.624 1.885 2.489 Vibration 5 0.643 1.825 2.038 Vibration 6 0.643 1.825 2.038 Q Log10(Q) Ln(Q) Total Bot 0.134450D+17 16.128561 37.137385 Total V=0 0.785681D+17 16.895246 38.902742 Vib (Bot) 0.852804D+02 1.930849 4.445945 Vib (Bot) 1 0.445384D+01 0.648734 1.493766 Vib (Bot) 2 0.445381D+01 0.648731 1.493759 Vib (Bot) 3 0.396341D+01 0.598069 1.377105 Vib (Bot) 4 0.122128D+01 0.086814 0.199897 Vib (Bot) 5 0.942433D+00 -0.025750 -0.059291 Vib (Bot) 6 0.942432D+00 -0.025750 -0.059291 Vib (V=0) 0.498350D+03 2.697534 6.211302 Vib (V=0) 1 0.498181D+01 0.697387 1.605794 Vib (V=0) 2 0.498179D+01 0.697385 1.605788 Vib (V=0) 3 0.449483D+01 0.652713 1.502927 Vib (V=0) 4 0.181967D+01 0.259992 0.598653 Vib (V=0) 5 0.156685D+01 0.195029 0.449070 Vib (V=0) 6 0.156685D+01 0.195029 0.449070 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364913D+09 8.562190 19.715171 Rotational 0.432038D+06 5.635522 12.976269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.000000000 0.000000030 3 35 0.000000026 0.000000000 -0.000000015 4 35 -0.000000026 0.000000000 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000030 RMS 0.000000015 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Tl 2 Br 1 0.000000( 1) 3 Br 1 0.000000( 2) 2 0.000000( 4) 4 Br 1 0.000000( 3) 3 0.000000( 5) 2 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000000030 RMS 0.000000021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 A1 A2 B1 0.08410 B2 -0.00126 0.08410 B3 -0.00126 -0.00126 0.08410 A1 0.00000 0.00775 -0.00775 0.07788 A2 -0.00775 0.00775 0.00000 0.03894 0.07875 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.02423 Eigenvalues --- 0.02423 0.03810 0.08046 0.08157 0.08663 Eigenvalues --- 0.12215 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 5.00960 0.00000 0.00000 0.00000 0.00000 5.00960 B2 5.00960 0.00000 0.00000 0.00000 0.00000 5.00960 B3 5.00960 0.00000 0.00000 0.00000 0.00000 5.00960 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.641659D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.651 -DE/DX = 0.0 ! ! B2 2.651 -DE/DX = 0.0 ! ! B3 2.651 -DE/DX = 0.0 ! ! A1 120.0 -DE/DX = 0.0 ! ! A2 120.0 -DE/DX = 0.0 ! ! D1 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|LANL2DZ|Br3Tl1|PCUSER|07-Feb-2011|1||# freq b 3lyp/lanl2dz geom=connectivity pop=(full,nbo)||tlbr3 freq||0,1|Tl|Br,1 ,B1|Br,1,B2,2,A1|Br,1,B3,3,A2,2,D1,0||B1=2.650964|B2=2.65096385|B3=2.6 5096385|A1=120.00000182|A2=119.99999636|D1=180.||Version=IA32W-G03RevE .01|State=1-A1'|HF=-91.2181285|RMSD=5.387e-010|RMSF=1.494e-008|ZeroPoi nt=0.0016668|Thermal=0.00872|Dipole=0.,0.,0.|DipoleDeriv=1.7586722,0., 0.,0.,0.8116976,0.,0.,0.,1.7585502,-0.3705101,0.,0.,0.,-0.2705686,0.,0 .,0.,-0.8018525,-0.694049,0.,0.186772,0.,-0.2705665,0.,0.186801,0.,-0. 4783473,-0.694049,0.,-0.186772,0.,-0.2705665,0.,-0.186801,0.,-0.478347 3|Polar=116.6796581,0.,27.7983034,0.,0.,116.6818867|PG=D03H [O(Tl1),3C 2(Br1)]|NImag=0||0.12708566,0.,0.01130531,0.,0.,0.12708560,-0.00204510 ,0.,0.,0.00313794,0.,-0.00376855,0.,0.,0.00128727,0.,0.,-0.08267892,0. ,0.,0.08409513,-0.06252037,0.,0.03491542,-0.00054642,0.,-0.00186709,0. 06385584,0.,-0.00376847,0.,0.,0.00124064,0.,0.,0.00128727,0.03491537,0 .,-0.02220344,0.00214715,0.,-0.00070811,-0.03505549,0.,0.02337724,-0.0 6252037,0.,-0.03491543,-0.00054642,0.,0.00186709,-0.00078896,0.,-0.002 00712,0.06385583,0.,-0.00376847,0.,0.,0.00124064,0.,0.,0.00124064,0.,0 .,0.00128727,-0.03491537,0.,-0.02220345,-0.00214715,0.,-0.00070811,0.0 0200712,0.,-0.00046557,0.03505549,0.,0.02337724||0.,0.,0.,0.,0.,-0.000 00003,-0.00000003,0.,0.00000001,0.00000003,0.,0.00000001|||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 07 12:19:58 2011.