Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ya2012\Desktop\3rdYearLab\10.12.14\GaBr3_day3\FREQ\GAB R3_FREQ_YA.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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; ------------- GaBr3_ya_freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ga 0. 0. 0. Br 0. 2.26348 0. Br 1.96023 -1.13174 0. Br -1.96023 -1.13174 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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.263484 0.000000 3 35 0 1.960235 -1.131742 0.000000 4 35 0 -1.960235 -1.131742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.263484 0.000000 3 Br 2.263484 3.920469 0.000000 4 Br 2.263484 3.920469 3.920469 0.000000 Stoichiometry Br3Ga Framework group D3H[O(Ga),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 31 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.263484 0.000000 3 35 0 1.960235 -1.131742 0.000000 4 35 0 -1.960235 -1.131742 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8332842 0.8332842 0.4166421 Standard basis: 6-31G(d,p) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 332 primitive gaussians, 120 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1257.0267927805 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 6.97D-04 NBF= 54 12 34 20 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 54 12 34 20 ExpMin= 6.13D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A1') (E") (E") (E') (E') (A1") (A1') (E') (E') (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2") (A1') (E") (E") (E') (E') (A1') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33390430. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -9638.24600758 A.U. after 12 cycles NFock= 12 Conv=0.69D-09 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 120 NOA= 68 NOB= 68 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.16256773D+02 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33329538. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.93D-14 1.11D-08 XBig12= 1.03D+02 5.27D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.93D-14 1.11D-08 XBig12= 1.13D+01 9.71D-01. 9 vectors produced by pass 2 Test12= 3.93D-14 1.11D-08 XBig12= 9.83D-01 3.46D-01. 9 vectors produced by pass 3 Test12= 3.93D-14 1.11D-08 XBig12= 4.91D-02 6.19D-02. 9 vectors produced by pass 4 Test12= 3.93D-14 1.11D-08 XBig12= 5.70D-04 6.04D-03. 8 vectors produced by pass 5 Test12= 3.93D-14 1.11D-08 XBig12= 2.35D-06 5.49D-04. 6 vectors produced by pass 6 Test12= 3.93D-14 1.11D-08 XBig12= 5.59D-09 2.54D-05. 3 vectors produced by pass 7 Test12= 3.93D-14 1.11D-08 XBig12= 7.44D-12 7.18D-07. 3 vectors produced by pass 8 Test12= 3.93D-14 1.11D-08 XBig12= 2.23D-14 5.47D-08. InvSVY: IOpt=1 It= 1 EMax= 8.21D-16 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 76.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1") (A1') (A2") (E") (E") (A1') (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.92996-482.92996-482.92996-372.63435 -61.89232 Alpha occ. eigenvalues -- -61.89225 -61.89225 -56.41011 -56.41011 -56.41003 Alpha occ. eigenvalues -- -56.40796 -56.40779 -56.40779 -56.40760 -56.40760 Alpha occ. eigenvalues -- -56.40751 -45.47857 -40.80051 -40.79969 -40.79969 Alpha occ. eigenvalues -- -8.60170 -8.60170 -8.60170 -6.55203 -6.55203 Alpha occ. eigenvalues -- -6.55202 -6.54418 -6.54417 -6.54417 -6.54289 Alpha occ. eigenvalues -- -6.54289 -6.54289 -5.48576 -3.87145 -3.86668 Alpha occ. eigenvalues -- -3.86668 -2.66831 -2.66829 -2.66829 -2.66623 Alpha occ. eigenvalues -- -2.66623 -2.66623 -2.66522 -2.66522 -2.66521 Alpha occ. eigenvalues -- -2.65896 -2.65896 -2.65896 -2.65893 -2.65893 Alpha occ. eigenvalues -- -2.65893 -0.92622 -0.92436 -0.92436 -0.92099 Alpha occ. eigenvalues -- -0.92099 -0.78973 -0.77030 -0.77030 -0.47333 Alpha occ. eigenvalues -- -0.37824 -0.37824 -0.34096 -0.31628 -0.31628 Alpha occ. eigenvalues -- -0.31466 -0.31466 -0.30258 Alpha virt. eigenvalues -- -0.08481 -0.06630 0.04820 0.05299 0.05299 Alpha virt. eigenvalues -- 0.14482 0.14482 0.18686 0.19974 0.19974 Alpha virt. eigenvalues -- 0.22631 0.26582 0.26582 0.37584 0.37584 Alpha virt. eigenvalues -- 0.40348 0.42624 0.44224 0.44224 0.44818 Alpha virt. eigenvalues -- 0.44818 0.45474 0.48078 0.48391 0.49275 Alpha virt. eigenvalues -- 0.49275 0.50994 0.53112 0.53112 0.57596 Alpha virt. eigenvalues -- 0.60069 0.61320 0.61320 0.63088 0.67728 Alpha virt. eigenvalues -- 0.67728 0.85932 0.85932 0.88045 0.88045 Alpha virt. eigenvalues -- 0.95868 1.66173 1.67760 1.67760 4.20450 Alpha virt. eigenvalues -- 8.71826 8.72328 8.72328 19.92269 75.44934 Alpha virt. eigenvalues -- 75.44934 75.65285 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 29.363687 0.429565 0.429565 0.429565 2 Br 0.429565 34.715847 -0.014770 -0.014770 3 Br 0.429565 -0.014770 34.715847 -0.014770 4 Br 0.429565 -0.014770 -0.014770 34.715847 Mulliken charges: 1 1 Ga 0.347618 2 Br -0.115873 3 Br -0.115873 4 Br -0.115873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.347618 2 Br -0.115873 3 Br -0.115873 4 Br -0.115873 APT charges: 1 1 Ga 1.375184 2 Br -0.458397 3 Br -0.458395 4 Br -0.458395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ga 1.375184 2 Br -0.458397 3 Br -0.458395 4 Br -0.458395 Electronic spatial extent (au): = 2078.7228 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= -71.6068 YY= -71.6068 ZZ= -68.8425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9214 YY= -0.9214 ZZ= 1.8429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.3141 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.3141 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.1706 YYYY= -880.1706 ZZZZ= -79.8970 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -293.3902 XXZZ= -167.4843 YYZZ= -167.4843 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.257026792781D+03 E-N=-2.550726473627D+04 KE= 9.582287537435D+03 Symmetry A1 KE= 5.431167101222D+03 Symmetry A2 KE= 4.457115747829D+02 Symmetry B1 KE= 2.754778153025D+03 Symmetry B2 KE= 9.506307084057D+02 Exact polarizability: 89.534 0.000 89.535 0.000 0.000 49.877 Approx polarizability: 145.389 0.000 145.389 0.000 0.000 82.577 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3851 -2.3851 -1.4169 0.0058 0.0082 0.0269 Low frequencies --- 86.9740 86.9741 119.7677 Diagonal vibrational polarizability: 20.2158872 20.2154433 8.1169715 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 -- 86.9740 86.9741 119.7677 Red. masses -- 77.3769 77.3768 70.9513 Frc consts -- 0.3449 0.3449 0.5996 IR Inten -- 2.1420 2.1420 4.3265 Atom AN X Y Z X Y Z X Y Z 1 31 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 0.00 0.89 2 35 0.63 0.00 0.00 0.00 0.40 0.00 0.00 0.00 -0.26 3 35 -0.14 0.45 0.00 -0.45 -0.37 0.00 0.00 0.00 -0.26 4 35 -0.15 -0.45 0.00 0.45 -0.38 0.00 0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 235.3305 364.8337 364.8344 Red. masses -- 78.9183 72.2453 72.2453 Frc consts -- 2.5750 5.6656 5.6657 IR Inten -- 0.0000 62.2957 62.2978 Atom AN X Y Z X Y Z X Y Z 1 31 0.00 0.00 0.00 -0.02 0.82 0.00 0.82 0.02 0.00 2 35 0.00 0.58 0.00 0.00 -0.47 0.00 -0.01 -0.01 0.00 3 35 0.50 -0.29 0.00 0.21 -0.13 0.00 -0.35 0.20 0.00 4 35 -0.50 -0.29 0.00 -0.19 -0.12 0.00 -0.36 -0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 31 and mass 68.92558 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: 305.68059 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2165.817082165.817084331.63417 X 0.70711 0.70711 0.00000 Y -0.70711 0.70711 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) 0.03999 0.03999 0.02000 Rotational constants (GHZ): 0.83328 0.83328 0.41664 Zero-point vibrational energy 7528.8 (Joules/Mol) 1.79942 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.14 125.14 172.32 338.59 524.91 (Kelvin) 524.91 Zero-point correction= 0.002868 (Hartree/Particle) Thermal correction to Energy= 0.009115 Thermal correction to Enthalpy= 0.010059 Thermal correction to Gibbs Free Energy= -0.030552 Sum of electronic and zero-point Energies= -9638.243140 Sum of electronic and thermal Energies= -9638.236892 Sum of electronic and thermal Enthalpies= -9638.235948 Sum of electronic and thermal Free Energies= -9638.276559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.720 16.687 85.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.049 Rotational 0.889 2.981 27.825 Vibrational 3.942 10.725 14.599 Vibration 1 0.601 1.958 3.727 Vibration 2 0.601 1.958 3.727 Vibration 3 0.609 1.933 3.104 Vibration 4 0.655 1.787 1.838 Vibration 5 0.738 1.545 1.101 Vibration 6 0.738 1.545 1.101 Q Log10(Q) Ln(Q) Total Bot 0.112918D+15 14.052762 32.357680 Total V=0 0.235367D+16 15.371746 35.394754 Vib (Bot) 0.199877D+01 0.300762 0.692530 Vib (Bot) 1 0.236521D+01 0.373869 0.860866 Vib (Bot) 2 0.236520D+01 0.373869 0.860865 Vib (Bot) 3 0.170637D+01 0.232074 0.534371 Vib (Bot) 4 0.834973D+00 -0.078328 -0.180356 Vib (Bot) 5 0.500771D+00 -0.300361 -0.691606 Vib (Bot) 6 0.500770D+00 -0.300362 -0.691609 Vib (V=0) 0.416626D+02 1.619746 3.729604 Vib (V=0) 1 0.291748D+01 0.465008 1.070720 Vib (V=0) 2 0.291748D+01 0.465007 1.070719 Vib (V=0) 3 0.227812D+01 0.357577 0.823351 Vib (V=0) 4 0.147323D+01 0.168271 0.387458 Vib (V=0) 5 0.120765D+01 0.081942 0.188678 Vib (V=0) 6 0.120765D+01 0.081942 0.188677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210067D+09 8.322357 19.162935 Rotational 0.268932D+06 5.429643 12.502215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 31 0.000000000 0.000000000 0.000000000 2 35 0.000000000 -0.000000183 0.000000000 3 35 -0.000000159 0.000000092 0.000000000 4 35 0.000000159 0.000000092 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000183 RMS 0.000000092 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 0.22391 Y1 0.00000 0.22391 Z1 0.00000 0.00000 0.02898 X2 -0.00662 0.00000 0.00000 0.00924 Y2 0.00000 -0.14265 0.00000 0.00000 0.15506 Z2 0.00000 0.00000 -0.00966 0.00000 0.00000 X3 -0.10864 0.05890 0.00000 -0.00131 0.00239 Y3 0.05890 -0.04063 0.00000 0.00609 -0.00620 Z3 0.00000 0.00000 -0.00966 0.00000 0.00000 X4 -0.10864 -0.05890 0.00000 -0.00131 -0.00239 Y4 -0.05890 -0.04063 0.00000 -0.00609 -0.00620 Z4 0.00000 0.00000 -0.00966 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00321 X3 0.00000 0.11860 Y3 0.00000 -0.06314 0.04569 Z3 0.00323 0.00000 0.00000 0.00321 X4 0.00000 -0.00865 -0.00185 0.00000 0.11860 Y4 0.00000 0.00185 0.00114 0.00000 0.06314 Z4 0.00323 0.00000 0.00000 0.00323 0.00000 Y4 Z4 Y4 0.04569 Z4 0.00000 0.00321 ITU= 0 Eigenvalues --- 0.02216 0.02216 0.03861 0.16540 0.36529 Eigenvalues --- 0.36529 Angle between quadratic step and forces= 90.00 degrees. ClnCor: largest displacement from symmetrization is 2.29D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 4.27736 0.00000 0.00000 0.00000 0.00000 4.27736 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.70431 0.00000 0.00000 0.00000 0.00000 3.70431 Y3 -2.13868 0.00000 0.00000 0.00000 0.00000 -2.13868 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.70431 0.00000 0.00000 0.00000 0.00000 -3.70431 Y4 -2.13868 0.00000 0.00000 0.00000 0.00000 -2.13868 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.053295D-13 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RB3LYP|6-31G(d,p)|Br3Ga1|YA2012|16 -Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9||GaBr3_ya_freq||0,1|Ga,0.,0.,0.|Br,0.0000000025, 2.263484,0.|Br,1.9602346438,-1.1317420021,0.|Br,-1.9602346463,-1.13174 19979,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-9638.2460076|RMSD=6 .919e-010|RMSF=9.174e-008|ZeroPoint=0.0028676|Thermal=0.0091151|Dipole =0.,0.,0.|DipoleDeriv=1.8194208,0.,0.,0.,1.8193882,0.,0.,0.,0.4867438, -0.2784103,0.,0.,0.,-0.9345312,0.,0.,0.,-0.1622482,-0.7705031,0.284103 3,0.,0.2841183,-0.4424345,0.,0.,0.,-0.162248,-0.7705031,-0.2841033,0., -0.2841183,-0.4424345,0.,0.,0.,-0.162248|Polar=89.5339215,0.,89.535368 3,0.,0.,49.8770388|PG=D03H [O(Ga1),3C2(Br1)]|NImag=0||0.22390638,0.000 00002,0.22390505,0.,0.,0.02897900,-0.00662233,0.,0.,0.00923773,0.,-0.1 4264813,0.,0.,0.15505597,0.,0.,-0.00965962,0.,0.,0.00320855,-0.1086418 4,0.05890078,0.,-0.00130780,0.00238824,0.,0.11860142,0.05890124,-0.040 62862,0.,0.00609193,-0.00620383,0.,-0.06314115,0.04569229,0.,0.,-0.009 65965,0.,0.,0.00322554,0.,0.,0.00320855,-0.10864188,-0.05890080,0.,-0. 00130780,-0.00238824,0.,-0.00865184,-0.00185184,0.,0.11860145,-0.05890 126,-0.04062863,0.,-0.00609193,-0.00620383,0.,0.00185184,0.00114021,0. ,0.06314116,0.04569230,0.,0.,-0.00965965,0.,0.,0.00322554,0.,0.,0.0032 2554,0.,0.,0.00320855||0.,0.,0.,0.,0.00000018,0.,0.00000016,-0.0000000 9,0.,-0.00000016,-0.00000009,0.|||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 14:06:14 2014.