Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72395/Gau-3073.inp -scrdir=/home/scan-user-1/run/72395/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3074. 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. 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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: EM64L-G09RevC.01 23-Sep-2011 21-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3871483.cx1b/rwf -------------------------------------- # 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; ---------------- Chris TlBr3 freq ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Tl 0. 0. -0.00039 Br 0. 2.29519 1.32612 Br 0. -2.29519 1.32612 Br 0. 0. -2.65132 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 0.000000 0.000000 -0.000394 2 35 0 0.000000 2.295191 1.326117 3 35 0 0.000000 -2.295191 1.326117 4 35 0 0.000000 0.000000 -2.651324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Tl 0.000000 2 Br 2.650949 0.000000 3 Br 2.650949 4.590382 0.000000 4 Br 2.650930 4.592161 4.592161 0.000000 Stoichiometry Br3Tl Framework group C2V[C2(TlBr),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.000394 2 35 0 0.000000 2.295191 -1.326117 3 35 0 0.000000 -2.295191 -1.326117 4 35 0 0.000000 0.000000 2.651324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6078153 0.6071878 0.3037507 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 8 symmetry adapted basis functions of B1 symmetry. There are 12 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 71.4375644197 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 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 8 12 NBsUse= 42 1.00D-06 NBFU= 18 4 8 12 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. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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 (B2) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) 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=1431269. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. SCF Done: E(RB3LYP) = -91.2181283570 A.U. after 10 cycles Convg = 0.2966D-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 4 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. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. 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=1312124. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 3.54D-15 8.33D-09 XBig12= 3.06D+02 1.36D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.54D-15 8.33D-09 XBig12= 3.21D+01 1.97D+00. 12 vectors produced by pass 2 Test12= 3.54D-15 8.33D-09 XBig12= 5.23D-01 2.98D-01. 12 vectors produced by pass 3 Test12= 3.54D-15 8.33D-09 XBig12= 4.44D-03 2.62D-02. 12 vectors produced by pass 4 Test12= 3.54D-15 8.33D-09 XBig12= 6.81D-06 9.49D-04. 7 vectors produced by pass 5 Test12= 3.54D-15 8.33D-09 XBig12= 4.60D-09 2.89D-05. 3 vectors produced by pass 6 Test12= 3.54D-15 8.33D-09 XBig12= 2.28D-12 5.57D-07. 2 vectors produced by pass 7 Test12= 3.54D-15 8.33D-09 XBig12= 1.52D-15 1.95D-08. Inverted reduced A of dimension 72 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. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.86512 -0.86510 -0.86089 -0.85380 -0.85379 Alpha occ. eigenvalues -- -0.76896 -0.75849 -0.75845 -0.46888 -0.35599 Alpha occ. eigenvalues -- -0.35595 -0.32778 -0.31489 -0.31486 -0.31483 Alpha occ. eigenvalues -- -0.31482 -0.31093 Alpha virt. eigenvalues -- -0.18786 -0.08859 -0.00124 -0.00115 0.13191 Alpha virt. eigenvalues -- 0.14340 0.14341 0.48261 0.48266 0.51704 Alpha virt. eigenvalues -- 0.51717 0.51921 0.53229 0.54085 0.54099 Alpha virt. eigenvalues -- 0.56384 1.27973 1.27976 1.28964 1.31980 Alpha virt. eigenvalues -- 1.31985 8.40911 17.75951 18.29695 18.29889 Condensed to atoms (all electrons): 1 2 3 4 1 Tl 11.521253 0.235053 0.235053 0.235061 2 Br 0.235053 7.038111 -0.007656 -0.007627 3 Br 0.235053 -0.007656 7.038111 -0.007627 4 Br 0.235061 -0.007627 -0.007627 7.038009 Mulliken atomic charges: 1 1 Tl 0.773581 2 Br -0.257882 3 Br -0.257882 4 Br -0.257817 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Tl 0.773581 2 Br -0.257882 3 Br -0.257882 4 Br -0.257817 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Tl 1.442957 2 Br -0.481015 3 Br -0.481015 4 Br -0.480926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Tl 1.442957 2 Br -0.481015 3 Br -0.481015 4 Br -0.480926 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 691.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0039 Tot= 0.0039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3060 YY= -77.7465 ZZ= -77.7527 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6291 YY= -3.8115 ZZ= -3.8176 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.7699 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.8002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3067 YYYY= -1096.6184 ZZZZ= -1097.5851 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.0795 XXZZ= -202.2528 YYZZ= -365.6829 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.143756441972D+01 E-N=-3.440357473208D+02 KE= 4.640814553119D+01 Symmetry A1 KE= 1.815303325140D+01 Symmetry A2 KE= 7.879009131178D+00 Symmetry B1 KE= 9.038934291539D+00 Symmetry B2 KE= 1.133716885707D+01 Exact polarizability: 27.798 0.000 116.632 0.000 0.000 116.724 Approx polarizability: 34.695 0.000 223.169 0.000 0.000 223.368 4 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. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Defaulting to unpruned grid for atomic number 81. Full mass-weighted force constant matrix: Low frequencies --- -2.7241 0.0000 0.0001 0.0001 1.2608 4.1461 Low frequencies --- 46.4595 46.5459 52.0275 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 A1 B2 B1 Frequencies -- 46.4595 46.5458 52.0270 Red. masses -- 88.4582 88.4609 117.7209 Frc consts -- 0.1125 0.1129 0.1877 IR Inten -- 3.6871 3.6829 5.8463 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.00 0.28 0.00 0.28 0.00 0.55 0.00 0.00 2 35 0.00 -0.43 -0.49 0.00 0.01 -0.43 -0.48 0.00 0.00 3 35 0.00 0.43 -0.49 0.00 0.01 0.43 -0.48 0.00 0.00 4 35 0.00 0.00 0.26 0.00 -0.74 0.00 -0.48 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 165.2548 210.6735 210.6922 Red. masses -- 78.9183 101.4074 101.4037 Frc consts -- 1.2698 2.6518 2.6522 IR Inten -- 0.0000 25.4781 25.4878 Atom AN X Y Z X Y Z X Y Z 1 81 0.00 0.00 0.00 0.00 0.00 0.42 0.00 0.42 0.00 2 35 0.00 -0.50 0.29 0.00 0.32 -0.18 0.00 -0.55 0.32 3 35 0.00 0.50 0.29 0.00 -0.32 -0.18 0.00 -0.55 -0.32 4 35 0.00 0.00 -0.58 0.00 0.00 -0.74 0.00 0.01 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 -- 2969.226432972.295065941.52149 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02917 0.02914 0.01458 Rotational constants (GHZ): 0.60782 0.60719 0.30375 Zero-point vibrational energy 4376.3 (Joules/Mol) 1.04595 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.84 66.97 74.86 237.76 303.11 (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= -0.036101 Sum of electronic and zero-point Energies= -91.216462 Sum of electronic and thermal Energies= -91.209408 Sum of electronic and thermal Enthalpies= -91.208464 Sum of electronic and thermal Free Energies= -91.254230 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.472 17.430 96.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.146 Rotational 0.889 2.981 30.950 Vibrational 3.694 11.469 21.225 Vibration 1 0.595 1.979 4.963 Vibration 2 0.595 1.979 4.959 Vibration 3 0.596 1.977 4.739 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 0.403066D+17 16.605376 38.235291 Total V=0 0.235539D+18 17.372062 40.000651 Vib (Bot) 0.852223D+02 1.930553 4.445263 Vib (Bot) 1 0.445100D+01 0.648458 1.493129 Vib (Bot) 2 0.444272D+01 0.647649 1.491266 Vib (Bot) 3 0.397259D+01 0.599073 1.379417 Vib (Bot) 4 0.122135D+01 0.086840 0.199957 Vib (Bot) 5 0.942514D+00 -0.025712 -0.059205 Vib (Bot) 6 0.942422D+00 -0.025754 -0.059302 Vib (V=0) 0.498011D+03 2.697239 6.210623 Vib (V=0) 1 0.497900D+01 0.697142 1.605229 Vib (V=0) 2 0.497076D+01 0.696423 1.603574 Vib (V=0) 3 0.450393D+01 0.653591 1.504950 Vib (V=0) 4 0.181973D+01 0.260008 0.598690 Vib (V=0) 5 0.156693D+01 0.195049 0.449116 Vib (V=0) 6 0.156685D+01 0.195026 0.449065 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364913D+09 8.562190 19.715171 Rotational 0.129608D+07 6.112633 14.074857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 81 0.000000000 0.000000000 -0.000050229 2 35 0.000000000 -0.000008383 0.000023812 3 35 0.000000000 0.000008383 0.000023812 4 35 0.000000000 0.000000000 0.000002604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050229 RMS 0.000017805 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 0.01125 Y1 0.00000 0.12710 Z1 0.00000 0.00000 0.12709 X2 -0.00377 0.00000 0.00000 0.00129 Y2 0.00000 -0.06251 -0.03492 0.00000 0.06386 Z2 0.00000 -0.03492 -0.02222 0.00000 0.03506 X3 -0.00377 0.00000 0.00000 0.00124 0.00000 Y3 0.00000 -0.06251 0.03492 0.00000 -0.00080 Z3 0.00000 0.03492 -0.02222 0.00000 -0.00201 X4 -0.00372 0.00000 0.00000 0.00124 0.00000 Y4 0.00000 -0.00208 0.00000 0.00000 -0.00054 Z4 0.00000 0.00000 -0.08265 0.00000 0.00187 Z2 X3 Y3 Z3 X4 Z2 0.02339 X3 0.00000 0.00129 Y3 0.00201 0.00000 0.06386 Z3 -0.00047 0.00000 -0.03506 0.02339 X4 0.00000 0.00124 0.00000 0.00000 0.00123 Y4 -0.00215 0.00000 -0.00054 0.00215 0.00000 Z4 -0.00070 0.00000 -0.00187 -0.00070 0.00000 Y4 Z4 Y4 0.00317 Z4 0.00000 0.08405 ITU= 0 Eigenvalues --- 0.00754 0.00756 0.01470 0.08156 0.20618 Eigenvalues --- 0.20621 Angle between quadratic step and forces= 42.19 degrees. ClnCor: largest displacement from symmetrization is 2.78D-12 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.02D-28 for atom 1. TrRot= 0.000000 0.000000 -0.000201 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.00074 -0.00005 0.00000 -0.00222 -0.00242 -0.00316 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 4.33728 -0.00001 0.00000 -0.00255 -0.00255 4.33473 Z2 2.50600 0.00002 0.00000 0.00251 0.00231 2.50831 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -4.33728 0.00001 0.00000 0.00255 0.00255 -4.33473 Z3 2.50600 0.00002 0.00000 0.00251 0.00231 2.50831 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 -5.01028 0.00000 0.00000 -0.00199 -0.00220 -5.01247 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002552 0.001800 NO RMS Displacement 0.001692 0.001200 NO Predicted change in Energy=-1.342235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\LANL2DZ\Br3Tl1\SCAN-USER-1\21-Feb-2013 \0\\# freq b3lyp/lanl2dz geom=connectivity\\Chris TlBr3 freq\\0,1\Tl,0 .,0.,-0.000394\Br,0.,2.295191,1.326117\Br,0.,-2.295191,1.326117\Br,0., 0.,-2.651324\\Version=EM64L-G09RevC.01\State=1-A1\HF=-91.2181284\RMSD= 2.966e-10\RMSF=1.781e-05\ZeroPoint=0.0016668\Thermal=0.00872\Dipole=0. ,0.,-0.0015191\DipoleDeriv=0.8116798,0.,0.,0.,1.7586022,0.,0.,0.,1.758 5883,-0.2705889,0.,0.,0.,-0.6941025,-0.1865611,0.,-0.1870041,-0.478354 7,-0.2705889,0.,0.,0.,-0.6941025,0.1865611,0.,0.1870041,-0.4783547,-0. 2705021,0.,0.,0.,-0.3703971,0.,0.,0.,-0.8018788\Polar=27.7983093,0.,11 6.6320553,0.,0.,116.7241895\PG=C02V [C2(Tl1Br1),SGV(Br2)]\NImag=0\\0.0 1125362,0.,0.12710470,0.,0.,0.12708666,-0.00376838,0.,0.,0.00128834,0. ,-0.06251164,-0.03491737,0.,0.06385942,0.,-0.03492459,-0.02221724,0.,0 .03506103,0.02339046,-0.00376838,0.,0.,0.00123700,0.,0.,0.00128834,0., -0.06251164,0.03491737,0.,-0.00080471,0.00201016,0.,0.06385942,0.,0.03 492459,-0.02221724,0.,-0.00201016,-0.00047472,0.,-0.03506103,0.0233904 6,-0.00371685,0.,0.,0.00124304,0.,0.,0.00124304,0.,0.,0.00123077,0.,-0 .00208142,0.,0.,-0.00054307,-0.00214660,0.,-0.00054307,0.00214660,0.,0 .00316757,0.,0.,-0.08265218,0.,0.00186649,-0.00069850,0.,-0.00186649,- 0.00069850,0.,0.,0.08404917\\0.,0.,0.00005023,0.,0.00000838,-0.0000238 1,0.,-0.00000838,-0.00002381,0.,0.,-0.00000260\\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 13:53:18 2013.