Entering Link 1 = C:\G09W\l1.exe PID= 4796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 13-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ts3210\3rdYearCompLabs\TTLBRFreqInputAttempt2.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Br 0. 2.65073 0. Br 2.2956 -1.32536 0. Br -2.2956 -1.32536 0. Tl 0. 0. 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 35 0 0.000000 2.650728 0.000000 2 35 0 2.295598 -1.325364 0.000000 3 35 0 -2.295598 -1.325364 0.000000 4 81 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 Br 4.591196 0.000000 3 Br 4.591196 4.591196 0.000000 4 Tl 2.650728 2.650728 2.650728 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 35 0 0.000000 2.650728 0.000000 2 35 0 2.295598 -1.325364 0.000000 3 35 0 -2.295598 -1.325364 0.000000 4 81 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6075999 0.6075999 0.3037999 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 131072 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 71.4433569600 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 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= 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. 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") (E') (E') (A2') (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=1431413. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2181284830 A.U. after 9 cycles Convg = 0.4462D-09 -V/T = 2.9656 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=1312300. 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= 3.05D+02 1.35D+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= 3.59D+01 1.98D+00. 9 vectors produced by pass 2 Test12= 4.72D-15 1.11D-08 XBig12= 6.33D-01 2.95D-01. 9 vectors produced by pass 3 Test12= 4.72D-15 1.11D-08 XBig12= 7.73D-03 3.22D-02. 9 vectors produced by pass 4 Test12= 4.72D-15 1.11D-08 XBig12= 2.00D-05 1.93D-03. 8 vectors produced by pass 5 Test12= 4.72D-15 1.11D-08 XBig12= 2.36D-08 6.21D-05. 3 vectors produced by pass 6 Test12= 4.72D-15 1.11D-08 XBig12= 4.91D-11 2.52D-06. 2 vectors produced by pass 7 Test12= 4.72D-15 1.11D-08 XBig12= 3.48D-14 6.85D-08. Inverted reduced A of dimension 58 with in-core refinement. Isotropic polarizability for W= 0.000000 87.03 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") (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 -- -0.86512 -0.86512 -0.86090 -0.85380 -0.85380 Alpha occ. eigenvalues -- -0.76897 -0.75848 -0.75848 -0.46889 -0.35598 Alpha occ. eigenvalues -- -0.35598 -0.32780 -0.31488 -0.31488 -0.31483 Alpha occ. eigenvalues -- -0.31483 -0.31094 Alpha virt. eigenvalues -- -0.18782 -0.08858 -0.00117 -0.00117 0.13191 Alpha virt. eigenvalues -- 0.14342 0.14342 0.48263 0.48263 0.51707 Alpha virt. eigenvalues -- 0.51707 0.51921 0.53226 0.54093 0.54093 Alpha virt. eigenvalues -- 0.56385 1.27975 1.27975 1.28965 1.31984 Alpha virt. eigenvalues -- 1.31984 8.40907 17.76001 18.29830 18.29830 Condensed to atoms (all electrons): 1 2 3 4 1 Br 7.038040 -0.007642 -0.007642 0.235096 2 Br -0.007642 7.038040 -0.007642 0.235096 3 Br -0.007642 -0.007642 7.038040 0.235096 4 Tl 0.235096 0.235096 0.235096 11.521152 Mulliken atomic charges: 1 1 Br -0.257853 2 Br -0.257853 3 Br -0.257853 4 Tl 0.773559 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.257853 2 Br -0.257853 3 Br -0.257853 4 Tl 0.773559 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Br -0.481055 2 Br -0.481066 3 Br -0.481066 4 Tl 1.443207 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Br -0.481055 2 Br -0.481066 3 Br -0.481066 4 Tl 1.443207 Sum of APT charges= 0.00002 Electronic spatial extent (au): = 691.8276 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= -77.7482 YY= -77.7482 ZZ= -66.3056 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8142 YY= -3.8142 ZZ= 7.6284 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.7914 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.7914 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1096.9227 YYYY= -1096.9227 ZZZZ= -95.3054 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -365.6409 XXZZ= -202.1371 YYZZ= -202.1371 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.144335695999D+01 E-N=-3.440471781184D+02 KE= 4.640829296332D+01 Symmetry A1 KE= 1.815324403975D+01 Symmetry A2 KE= 7.879043499988D+00 Symmetry B1 KE= 1.133710757039D+01 Symmetry B2 KE= 9.038897853189D+00 Exact polarizability: 116.648 0.000 116.651 0.000 0.000 27.798 Approx polarizability: 223.168 0.000 223.168 0.000 0.000 34.694 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 387 LenC2= 172 LenP2D= 378. 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 --- -3.7412 -0.0028 -0.0004 0.0014 3.6276 3.6276 Low frequencies --- 46.4049 46.4051 52.1083 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 -- 46.4049 46.4051 52.1083 Red. masses -- 88.4623 88.4623 117.7209 Frc consts -- 0.1122 0.1122 0.1883 IR Inten -- 3.6879 3.6880 5.8467 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.26 0.00 0.74 0.00 0.00 0.00 0.00 0.48 2 35 0.43 0.49 0.00 -0.01 0.43 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 81 0.00 -0.28 0.00 -0.28 0.00 0.00 0.00 0.00 -0.55 4 5 6 A1' E' E' Frequencies -- 165.3542 210.7883 210.7883 Red. masses -- 78.9183 101.4019 101.4019 Frc consts -- 1.2713 2.6545 2.6545 IR Inten -- 0.0000 25.4932 25.4899 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.58 0.00 -0.01 0.00 0.00 0.00 0.74 0.00 2 35 0.50 -0.29 0.00 0.55 -0.32 0.00 -0.32 0.18 0.00 3 35 -0.50 -0.29 0.00 0.55 0.32 0.00 0.32 0.18 0.00 4 81 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 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 81 and mass 204.97450 Molecular mass: 441.72951 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2970.279022970.279025940.55805 X -0.21440 0.97675 0.00000 Y 0.97675 0.21440 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) 0.02916 0.02916 0.01458 Rotational constants (GHZ): 0.60760 0.60760 0.30380 Zero-point vibrational energy 4377.4 (Joules/Mol) 1.04623 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.77 66.77 74.97 237.91 303.28 (Kelvin) 303.28 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= -91.216461 Sum of electronic and thermal Energies= -91.209408 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 3.695 11.468 21.227 Vibration 1 0.595 1.979 4.965 Vibration 2 0.595 1.979 4.965 Vibration 3 0.596 1.977 4.736 Vibration 4 0.624 1.885 2.488 Vibration 5 0.643 1.824 2.037 Vibration 6 0.643 1.824 2.037 Q Log10(Q) Ln(Q) Total Bot 0.134448D+17 16.128554 37.137369 Total V=0 0.786042D+17 16.895446 38.903202 Vib (Bot) 0.853019D+02 1.930958 4.446196 Vib (Bot) 1 0.445627D+01 0.648971 1.494312 Vib (Bot) 2 0.445624D+01 0.648969 1.494306 Vib (Bot) 3 0.396635D+01 0.598391 1.377846 Vib (Bot) 4 0.122058D+01 0.086565 0.199324 Vib (Bot) 5 0.941957D+00 -0.025969 -0.059796 Vib (Bot) 6 0.941957D+00 -0.025969 -0.059796 Vib (V=0) 0.498712D+03 2.697850 6.212029 Vib (V=0) 1 0.498423D+01 0.697598 1.606279 Vib (V=0) 2 0.498420D+01 0.697596 1.606274 Vib (V=0) 3 0.449774D+01 0.652994 1.503575 Vib (V=0) 4 0.181902D+01 0.259837 0.598297 Vib (V=0) 5 0.156643D+01 0.194912 0.448802 Vib (V=0) 6 0.156643D+01 0.194912 0.448802 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364913D+09 8.562190 19.715171 Rotational 0.431923D+06 5.635406 12.976002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000036427 0.000000000 2 35 0.000031547 -0.000018214 0.000000000 3 35 -0.000031547 -0.000018214 0.000000000 4 81 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036427 RMS 0.000018214 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 0.00313 Y1 0.00000 0.08418 Z1 0.00000 0.00000 0.00128 X2 -0.00055 -0.00187 0.00000 0.06392 Y2 0.00215 -0.00071 0.00000 -0.03509 0.02339 Z2 0.00000 0.00000 0.00124 0.00000 0.00000 X3 -0.00055 0.00187 0.00000 -0.00079 -0.00201 Y3 -0.00215 -0.00071 0.00000 0.00201 -0.00047 Z3 0.00000 0.00000 0.00124 0.00000 0.00000 X4 -0.00204 0.00000 0.00000 -0.06258 0.03495 Y4 0.00000 -0.08276 0.00000 0.03495 -0.02222 Z4 0.00000 0.00000 -0.00376 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00128 X3 0.00000 0.06392 Y3 0.00000 0.03509 0.02339 Z3 0.00124 0.00000 0.00000 0.00128 X4 0.00000 -0.06258 -0.03495 0.00000 0.12719 Y4 0.00000 -0.03495 -0.02222 0.00000 0.00000 Z4 -0.00376 0.00000 0.00000 -0.00376 0.00000 Y4 Z4 Y4 0.12719 Z4 0.00000 0.01129 ITU= 0 Eigenvalues --- 0.00752 0.00752 0.01475 0.08166 0.20638 Eigenvalues --- 0.20638 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.92D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 5.00915 0.00004 0.00000 0.00045 0.00045 5.00960 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33805 0.00003 0.00000 0.00039 0.00039 4.33844 Y2 -2.50458 -0.00002 0.00000 -0.00022 -0.00022 -2.50480 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -4.33805 -0.00003 0.00000 -0.00039 -0.00039 -4.33844 Y3 -2.50457 -0.00002 0.00000 -0.00022 -0.00022 -2.50480 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.437509D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP83|Freq|RB3LYP|LANL2DZ|Br3Tl1|TS3210|13-Oct-2012|0||# freq b3lyp/lanl2dz geom=connectivity||Title Card Required||0,1|Br,0.0 000001067,2.650728,0.|Br,2.2955977332,-1.3253640924,0.|Br,-2.295597839 9,-1.3253639076,0.|Tl,0.,0.,0.||Version=EM64W-G09RevC.01|State=1-A1'|H F=-91.2181285|RMSD=4.462e-010|RMSF=1.821e-005|ZeroPoint=0.0016673|Ther mal=0.0087202|Dipole=0.,0.,0.|DipoleDeriv=-0.370544,0.,0.,0.,-0.802048 5,0.,0.,0.,-0.2705724,-0.6942045,0.1868422,0.,0.1868712,-0.4784217,0., 0.,0.,-0.2705704,-0.6942045,-0.1868422,0.,-0.1868712,-0.4784217,0.,0., 0.,-0.2705704,1.7590172,0.,0.,0.,1.758895,0.,0.,0.,0.8117092|Polar=116 .6484436,0.,116.6506917,0.,0.,27.7975286|PG=D03H [O(Tl1),3C2(Br1)]|NIm ag=0||0.00313219,0.,0.08417833,0.,0.,0.00128053,-0.00054707,-0.0018652 4,0.,0.06391679,0.00214836,-0.00071053,0.,-0.03509401,0.02339373,0.,0. ,0.00124123,0.,0.,0.00128053,-0.00054707,0.00186524,0.,-0.00079226,-0. 00200680,0.,0.06391680,-0.00214836,-0.00071053,0.,0.00200680,-0.000465 35,0.,0.03509401,0.02339372,0.,0.,0.00124123,0.,0.,0.00124123,0.,0.,0. 00128053,-0.00203803,0.,0.,-0.06257736,0.03495236,0.,-0.06257737,-0.03 495236,0.,0.12719257,0.,-0.08275727,0.,0.03495241,-0.02221773,0.,-0.03 495241,-0.02221773,0.,0.,0.12719251,0.,0.,-0.00376300,0.,0.,-0.0037629 2,0.,0.,-0.00376292,0.,0.,0.01128866||0.,-0.00003643,0.,-0.00003155,0. 00001821,0.,0.00003155,0.00001821,0.,0.,0.,0.|||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 13 19:10:58 2012.