Entering Link 1 = C:\G09W\l1.exe PID= 3216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\md308\Desktop\Comp. Lab\Mod2\TlBr3\TlBr3Freq.chk -------------------------------------- # freq b3lyp/lanl2dz geom=connectivity -------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 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 -1.82603 2.26428 0. Br -3.17103 4.59388 0. Br 0.86397 2.26428 0. Br -3.17103 -0.06533 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -1.826029 2.264276 0.000000 2 35 0 -3.171029 4.593885 0.000000 3 35 0 0.863971 2.264276 0.000000 4 35 0 -3.171029 -0.065332 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.690000 0.000000 3 Br 2.690000 4.659217 0.000000 4 Br 2.690000 4.659217 4.659217 0.000000 Stoichiometry Br3Tl Framework group D3H[O(Tl),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 2.690000 0.000000 3 35 0 -2.329608 -1.345000 0.000000 4 35 0 2.329608 -1.345000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5899884 0.5899884 0.2949942 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 70.4003369406 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 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=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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 81. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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") (A2') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (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 ints in memory in canonical form, NReq=1427276. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2175013136 A.U. after 9 cycles Convg = 0.4841D-09 -V/T = 2.9667 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=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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 81. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 81. Keep R1 ints in memory in canonical form, NReq=1311615. Defaulting to unpruned grid for atomic number 81. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 4.72D-15 1.11D-08 XBig12= 3.52D+02 1.49D+01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.72D-15 1.11D-08 XBig12= 4.26D+01 2.08D+00. 9 vectors produced by pass 2 Test12= 4.72D-15 1.11D-08 XBig12= 7.97D-01 3.28D-01. 9 vectors produced by pass 3 Test12= 4.72D-15 1.11D-08 XBig12= 9.71D-03 3.44D-02. 9 vectors produced by pass 4 Test12= 4.72D-15 1.11D-08 XBig12= 2.49D-05 2.39D-03. 7 vectors produced by pass 5 Test12= 4.72D-15 1.11D-08 XBig12= 2.98D-08 7.55D-05. 3 vectors produced by pass 6 Test12= 4.72D-15 1.11D-08 XBig12= 5.59D-11 2.85D-06. 2 vectors produced by pass 7 Test12= 4.72D-15 1.11D-08 XBig12= 3.53D-14 6.63D-08. Inverted reduced A of dimension 57 with in-core refinement. Isotropic polarizability for W= 0.000000 90.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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") (A2') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.86283 -0.86283 -0.85960 -0.85353 -0.85353 Alpha occ. eigenvalues -- -0.76710 -0.75789 -0.75789 -0.46721 -0.35393 Alpha occ. eigenvalues -- -0.35393 -0.32579 -0.31413 -0.31413 -0.31401 Alpha occ. eigenvalues -- -0.31401 -0.31034 Alpha virt. eigenvalues -- -0.19523 -0.09100 -0.00622 -0.00622 0.13274 Alpha virt. eigenvalues -- 0.14116 0.14116 0.48252 0.48252 0.51633 Alpha virt. eigenvalues -- 0.52147 0.52147 0.53667 0.53817 0.53817 Alpha virt. eigenvalues -- 0.56175 1.27879 1.27879 1.28868 1.31809 Alpha virt. eigenvalues -- 1.31809 8.41359 17.67071 18.22816 18.22816 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.539541 0.227572 0.227572 0.227572 2 Br 0.227572 7.045134 -0.006730 -0.006730 3 Br 0.227572 -0.006730 7.045134 -0.006730 4 Br 0.227572 -0.006730 -0.006730 7.045134 Mulliken atomic charges: 1 1 Tl 0.777742 2 Br -0.259247 3 Br -0.259247 4 Br -0.259247 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.777742 2 Br -0.259247 3 Br -0.259247 4 Br -0.259247 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Tl 1.402923 2 Br -0.467635 3 Br -0.467640 4 Br -0.467640 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 1.402923 2 Br -0.467635 3 Br -0.467640 4 Br -0.467640 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 708.0297 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= -78.0328 YY= -78.0328 ZZ= -66.3727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8867 YY= -3.8867 ZZ= 7.7734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.9983 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.9983 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1127.8065 YYYY= -1127.8065 ZZZZ= -95.5005 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -375.9355 XXZZ= -207.4925 YYZZ= -207.4925 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.040033694058D+01 E-N=-3.419812273325D+02 KE= 4.638022700877D+01 Symmetry A1 KE= 1.813327827330D+01 Symmetry A2 KE= 7.877675124220D+00 Symmetry B1 KE= 1.132527591830D+01 Symmetry B2 KE= 9.043997692954D+00 Exact polarizability: 121.962 0.000 121.961 0.000 0.000 27.927 Approx polarizability: 242.453 0.000 242.453 0.000 0.000 34.929 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 387. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 81. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0004 -0.0003 18.6824 19.5014 19.5014 Low frequencies --- 49.9765 49.9768 57.4606 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 -- 49.9765 49.9768 57.4606 Red. masses -- 88.2805 88.2805 117.7209 Frc consts -- 0.1299 0.1299 0.2290 IR Inten -- 3.4600 3.4600 5.8147 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.27 0.00 -0.27 0.00 0.00 0.00 0.00 0.55 2 35 0.00 0.27 0.00 0.74 0.00 0.00 0.00 0.00 -0.48 3 35 0.44 -0.49 0.00 -0.02 -0.44 0.00 0.00 0.00 -0.48 4 35 -0.44 -0.49 0.00 -0.02 0.44 0.00 0.00 0.00 -0.48 4 5 6 A1' E' E' Frequencies -- 150.7696 195.0124 195.0126 Red. masses -- 78.9183 101.6419 101.6419 Frc consts -- 1.0570 2.2774 2.2774 IR Inten -- 0.0000 23.6823 23.6845 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.00 0.00 0.00 0.42 0.00 0.42 0.00 0.00 2 35 0.00 0.58 0.00 0.00 -0.74 0.00 0.00 0.00 0.00 3 35 -0.50 -0.29 0.00 -0.32 -0.18 0.00 -0.55 -0.32 0.00 4 35 0.50 -0.29 0.00 0.32 -0.18 0.00 -0.55 0.32 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 -- 3058.943663058.943666117.88733 X -0.24188 0.97031 0.00000 Y 0.97031 0.24188 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) 0.02831 0.02831 0.01416 Rotational constants (GHZ): 0.58999 0.58999 0.29499 Zero-point vibrational energy 4176.2 (Joules/Mol) 0.99814 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.90 71.91 82.67 216.92 280.58 (Kelvin) 280.58 Zero-point correction= 0.001591 (Hartree/Particle) Thermal correction to Energy= 0.008691 Thermal correction to Enthalpy= 0.009636 Thermal correction to Gibbs Free Energy= -0.035123 Sum of electronic and zero-point Energies= -91.215911 Sum of electronic and thermal Energies= -91.208810 Sum of electronic and thermal Enthalpies= -91.207866 Sum of electronic and thermal Free Energies= -91.252624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.454 17.487 94.202 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.146 Rotational 0.889 2.981 28.854 Vibrational 3.677 11.525 21.201 Vibration 1 0.595 1.978 4.818 Vibration 2 0.595 1.978 4.818 Vibration 3 0.596 1.975 4.543 Vibration 4 0.618 1.902 2.662 Vibration 5 0.636 1.847 2.180 Vibration 6 0.636 1.847 2.180 Q Log10(Q) Ln(Q) Total Bot 0.142961D+17 16.155216 37.198760 Total V=0 0.770649D+17 16.886856 38.883424 Vib (Bot) 0.867879D+02 1.938459 4.463467 Vib (Bot) 1 0.413641D+01 0.616624 1.419829 Vib (Bot) 2 0.413639D+01 0.616622 1.419824 Vib (Bot) 3 0.359486D+01 0.555681 1.279504 Vib (Bot) 4 0.134459D+01 0.128591 0.296092 Vib (Bot) 5 0.102440D+01 0.010471 0.024110 Vib (Bot) 6 0.102440D+01 0.010470 0.024108 Vib (V=0) 0.467842D+03 2.670099 6.148131 Vib (V=0) 1 0.466652D+01 0.668993 1.540414 Vib (V=0) 2 0.466650D+01 0.668992 1.540410 Vib (V=0) 3 0.412946D+01 0.615893 1.418147 Vib (V=0) 4 0.193455D+01 0.286580 0.659874 Vib (V=0) 5 0.163991D+01 0.214821 0.494643 Vib (V=0) 6 0.163991D+01 0.214820 0.494642 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364913D+09 8.562190 19.715171 Rotational 0.451406D+06 5.654567 13.020123 ***** 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 0.002750027 -0.004763186 0.000000000 3 35 -0.005500053 0.000000000 0.000000000 4 35 0.002750027 0.004763186 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500053 RMS 0.002750027 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: X1 Y1 Z1 X2 Y2 X1 0.11058 Y1 0.00000 0.11058 Z1 0.00000 0.00000 0.01373 X2 -0.01998 0.02924 0.00000 0.02082 Y2 0.02924 -0.05374 0.00000 -0.02914 0.05447 Z2 0.00000 0.00000 -0.00458 0.00000 0.00000 X3 -0.07063 0.00000 0.00000 -0.00033 -0.00216 Y3 0.00000 -0.00309 0.00000 0.00196 -0.00045 Z3 0.00000 0.00000 -0.00458 0.00000 0.00000 X4 -0.01998 -0.02924 0.00000 -0.00051 0.00206 Y4 -0.02924 -0.05374 0.00000 -0.00206 -0.00028 Z4 0.00000 0.00000 -0.00458 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00228 X3 0.00000 0.07130 Y3 0.00000 0.00000 0.00399 Z3 0.00115 0.00000 0.00000 0.00228 X4 0.00000 -0.00033 -0.00196 0.00000 0.02082 Y4 0.00000 0.00216 -0.00045 0.00000 0.02914 Z4 0.00115 0.00000 0.00000 0.00115 0.00000 Y4 Z4 Y4 0.05447 Z4 0.00000 0.00228 ITU= 0 Eigenvalues --- 0.00869 0.00869 0.01793 0.06789 0.17736 Eigenvalues --- 0.17736 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 7.27D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.45070 0.00000 0.00000 0.00000 0.00000 -3.45070 Y1 4.27886 0.00000 0.00000 0.00000 0.00000 4.27886 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -5.99238 0.00275 0.00000 0.04051 0.04051 -5.95187 Y2 8.68118 -0.00476 0.00000 -0.07016 -0.07016 8.61102 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.63267 -0.00550 0.00000 -0.08102 -0.08102 1.55165 Y3 4.27886 0.00000 0.00000 0.00000 0.00000 4.27886 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.99238 0.00275 0.00000 0.04051 0.04051 -5.95187 Y4 -0.12346 0.00476 0.00000 0.07016 0.07016 -0.05330 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005500 0.000450 NO RMS Force 0.002750 0.000300 NO Maximum Displacement 0.081016 0.001800 NO RMS Displacement 0.040508 0.001200 NO Predicted change in Energy=-6.683869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP13|Freq|RB3LYP|LANL2DZ|Br3Tl1|MD308|10-Mar-2011|0||# freq b3lyp/lanl2dz geom=connectivity||TlBr3 Freq||0,1|Tl,-1.8260292538 ,2.2642761919,0.|Br,-3.171029258,4.5938845311,0.|Br,0.863970751,2.2642 761941,0.|Br,-3.1710292543,-0.0653321495,0.||Version=IA32W-G09RevB.01| State=1-A1'|HF=-91.2175013|RMSD=4.841e-010|RMSF=2.750e-003|ZeroPoint=0 .0015906|Thermal=0.0086915|Dipole=0.,0.,0.|DipoleDeriv=1.6996635,0.000 0365,0.,0.0000365,1.6996213,0.,0.,0.,0.8094846,-0.4656399,0.174759,0., 0.174759,-0.6674342,0.,0.,0.,-0.2698312,-0.7683487,-0.0000181,0.,0.000 0048,-0.3647411,0.,0.,0.,-0.269829,-0.4656487,-0.1747591,0.,-0.174782, -0.667441,0.,0.,0.,-0.269829|Polar=121.9613473,0.0004808,121.9607922,0 .,0.,27.9267172|PG=D03H [O(Tl1),3C2(Br1)]|NImag=0||0.11058099,0.000000 43,0.11058049,0.,0.,0.01372675,-0.01997585,0.02924449,0.,0.02081582,0. 02924449,-0.05374448,0.,-0.02914474,0.05446927,0.,0.,-0.00457573,0.,0. ,0.00228244,-0.07062897,-0.00000010,0.,-0.00033361,-0.00215985,0.,0.07 129600,-0.00000005,-0.00309148,0.,0.00196038,-0.00044878,0.,0.,0.00398 910,0.,0.,-0.00457562,0.,0.,0.00114664,0.,0.,0.00228244,-0.01997592,-0 .02924460,0.,-0.00050636,0.00206011,0.,-0.00033361,-0.00196038,0.,0.02 081582,-0.02924465,-0.05374453,0.,-0.00206011,-0.00027603,0.,0.0021598 5,-0.00044878,0.,0.02914474,0.05446927,0.,0.,-0.00457562,0.,0.,0.00114 664,0.,0.,0.00114664,0.,0.,0.00228244||0.,0.,0.,-0.00275003,0.00476319 ,0.,0.00550005,0.,0.,-0.00275003,-0.00476319,0.|||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 15:52:55 2011.