Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103426/Gau-13043.inp" -scrdir="/home/scan-user-1/run/103426/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13044. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 11-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8431317.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integral=grid=u ltrafine ---------------------------------------------------------------------- 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 631 opt2_freq_trial_1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ga 0. 0. 0. Br 0. 2.26325 0. Br 1.96004 -1.13163 0. Br -1.96004 -1.13163 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 2.263254 0.000000 3 35 0 1.960035 -1.131627 0.000000 4 35 0 -1.960035 -1.131627 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.263254 0.000000 3 Br 2.263254 3.920071 0.000000 4 Br 2.263254 3.920071 3.920070 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 2.263254 0.000000 3 35 0 -1.960035 -1.131627 0.000000 4 35 0 1.960035 -1.131627 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8334536 0.8334536 0.4167268 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 1257.1545363578 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) = -9638.24600753 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 0.16256816D+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= 9.82D-01 3.46D-01. 9 vectors produced by pass 3 Test12= 3.93D-14 1.11D-08 XBig12= 4.90D-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= 5.58D-09 2.54D-05. 3 vectors produced by pass 7 Test12= 3.93D-14 1.11D-08 XBig12= 7.43D-12 7.18D-07. 3 vectors produced by pass 8 Test12= 3.93D-14 1.11D-08 XBig12= 2.23D-14 5.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 76.30 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 -- -482.92996-482.92995-482.92995-372.63433 -61.89232 Alpha occ. eigenvalues -- -61.89225 -61.89225 -56.41011 -56.41011 -56.41003 Alpha occ. eigenvalues -- -56.40795 -56.40779 -56.40779 -56.40760 -56.40760 Alpha occ. eigenvalues -- -56.40751 -45.47855 -40.80049 -40.79967 -40.79967 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 -6.54288 -5.48575 -3.87143 -3.86667 Alpha occ. eigenvalues -- -3.86667 -2.66830 -2.66829 -2.66829 -2.66623 Alpha occ. eigenvalues -- -2.66623 -2.66623 -2.66521 -2.66521 -2.66521 Alpha occ. eigenvalues -- -2.65896 -2.65896 -2.65896 -2.65892 -2.65892 Alpha occ. eigenvalues -- -2.65892 -0.92621 -0.92435 -0.92435 -0.92098 Alpha occ. eigenvalues -- -0.92098 -0.78975 -0.77031 -0.77031 -0.47334 Alpha occ. eigenvalues -- -0.37826 -0.37826 -0.34098 -0.31629 -0.31629 Alpha occ. eigenvalues -- -0.31466 -0.31466 -0.30258 Alpha virt. eigenvalues -- -0.08473 -0.06627 0.04820 0.05303 0.05303 Alpha virt. eigenvalues -- 0.14482 0.14482 0.18685 0.19975 0.19975 Alpha virt. eigenvalues -- 0.22630 0.26583 0.26583 0.37585 0.37585 Alpha virt. eigenvalues -- 0.40350 0.42623 0.44222 0.44222 0.44817 Alpha virt. eigenvalues -- 0.44817 0.45474 0.48076 0.48394 0.49276 Alpha virt. eigenvalues -- 0.49276 0.50996 0.53117 0.53117 0.57601 Alpha virt. eigenvalues -- 0.60074 0.61325 0.61325 0.63092 0.67733 Alpha virt. eigenvalues -- 0.67733 0.85938 0.85938 0.88055 0.88055 Alpha virt. eigenvalues -- 0.95875 1.66176 1.67763 1.67763 4.20460 Alpha virt. eigenvalues -- 8.71832 8.72331 8.72331 19.92332 75.44995 Alpha virt. eigenvalues -- 75.44995 75.65413 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 29.363595 0.429634 0.429634 0.429634 2 Br 0.429634 34.715762 -0.014781 -0.014781 3 Br 0.429634 -0.014781 34.715762 -0.014781 4 Br 0.429634 -0.014781 -0.014781 34.715762 Mulliken charges: 1 1 Ga 0.347504 2 Br -0.115835 3 Br -0.115835 4 Br -0.115835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.347504 2 Br -0.115835 3 Br -0.115835 4 Br -0.115835 APT charges: 1 1 Ga 1.375158 2 Br -0.458388 3 Br -0.458387 4 Br -0.458387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ga 1.375158 2 Br -0.458388 3 Br -0.458387 4 Br -0.458387 Electronic spatial extent (au): = 2078.3298 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= -71.6054 YY= -71.6054 ZZ= -68.8419 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9212 YY= -0.9212 ZZ= 1.8423 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.3134 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.3134 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.0036 YYYY= -880.0036 ZZZZ= -79.8951 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -293.3345 XXZZ= -167.4534 YYZZ= -167.4534 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.257154536358D+03 E-N=-2.550752099605D+04 KE= 9.582288042244D+03 Symmetry A1 KE= 5.431167335197D+03 Symmetry A2 KE= 4.457116000599D+02 Symmetry B1 KE= 2.754778500746D+03 Symmetry B2 KE= 9.506306062407D+02 Exact polarizability: 89.517 0.000 89.519 0.000 0.000 49.875 Approx polarizability: 145.353 0.000 145.353 0.000 0.000 82.576 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 --- -3.3718 -3.3718 -2.7645 -0.0135 -0.0115 0.0139 Low frequencies --- 86.9447 86.9448 119.6983 Diagonal vibrational polarizability: 20.2135595 20.2131139 8.1242366 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 -- 86.9447 86.9448 119.6983 Red. masses -- 77.3764 77.3764 70.9513 Frc consts -- 0.3446 0.3446 0.5989 IR Inten -- 2.1435 2.1435 4.3254 Atom AN X Y Z X Y Z X Y Z 1 31 -0.39 0.03 0.00 0.03 0.39 0.00 0.00 0.00 0.89 2 35 0.63 0.03 0.00 -0.04 0.40 0.00 0.00 0.00 -0.26 3 35 -0.11 -0.47 0.00 0.46 -0.34 0.00 0.00 0.00 -0.26 4 35 -0.17 0.42 0.00 -0.44 -0.40 0.00 0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 235.4534 365.0143 365.0150 Red. masses -- 78.9183 72.2457 72.2457 Frc consts -- 2.5777 5.6713 5.6713 IR Inten -- 0.0000 62.2939 62.2960 Atom AN X Y Z X Y Z X Y Z 1 31 0.00 0.00 0.00 -0.01 0.82 0.00 0.82 0.01 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 -0.20 -0.12 0.00 -0.36 -0.20 0.00 4 35 -0.50 0.29 0.00 0.21 -0.13 0.00 -0.35 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 -- 2165.376952165.376954330.75391 X -0.32511 0.94567 0.00000 Y 0.94567 0.32511 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) 0.04000 0.04000 0.02000 Rotational constants (GHZ): 0.83345 0.83345 0.41673 Zero-point vibrational energy 7530.9 (Joules/Mol) 1.79993 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.09 125.09 172.22 338.76 525.17 (Kelvin) 525.17 Zero-point correction= 0.002868 (Hartree/Particle) Thermal correction to Energy= 0.009116 Thermal correction to Enthalpy= 0.010060 Thermal correction to Gibbs Free Energy= -0.030551 Sum of electronic and zero-point Energies= -9638.243139 Sum of electronic and thermal Energies= -9638.236892 Sum of electronic and thermal Enthalpies= -9638.235948 Sum of electronic and thermal Free Energies= -9638.276558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.720 16.686 85.472 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.049 Rotational 0.889 2.981 27.825 Vibrational 3.943 10.725 14.599 Vibration 1 0.601 1.958 3.728 Vibration 2 0.601 1.958 3.728 Vibration 3 0.609 1.933 3.105 Vibration 4 0.655 1.787 1.837 Vibration 5 0.738 1.544 1.101 Vibration 6 0.738 1.544 1.101 Q Log10(Q) Ln(Q) Total Bot 0.112823D+15 14.052400 32.356846 Total V=0 0.235373D+16 15.371757 35.394778 Vib (Bot) 0.199771D+01 0.300532 0.692001 Vib (Bot) 1 0.236602D+01 0.374018 0.861209 Vib (Bot) 2 0.236602D+01 0.374018 0.861207 Vib (Bot) 3 0.170739D+01 0.232333 0.534966 Vib (Bot) 4 0.834491D+00 -0.078578 -0.180933 Vib (Bot) 5 0.500462D+00 -0.300629 -0.692223 Vib (Bot) 6 0.500461D+00 -0.300630 -0.692225 Vib (V=0) 0.416763D+02 1.619889 3.729933 Vib (V=0) 1 0.291827D+01 0.465126 1.070992 Vib (V=0) 2 0.291827D+01 0.465125 1.070991 Vib (V=0) 3 0.227910D+01 0.357763 0.823779 Vib (V=0) 4 0.147282D+01 0.168149 0.387178 Vib (V=0) 5 0.120743D+01 0.081863 0.188497 Vib (V=0) 6 0.120743D+01 0.081863 0.188497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210067D+09 8.322357 19.162935 Rotational 0.268850D+06 5.429510 12.501910 ***** 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 0.000071740 0.000000000 3 35 0.000062128 -0.000035870 0.000000000 4 35 -0.000062128 -0.000035870 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071740 RMS 0.000035870 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 0.22411 Y1 0.00000 0.22411 Z1 0.00000 0.00000 0.02895 X2 -0.00661 0.00000 0.00000 0.00923 Y2 0.00000 -0.14280 0.00000 0.00000 0.15522 Z2 0.00000 0.00000 -0.00965 0.00000 0.00000 X3 -0.10875 0.05897 0.00000 -0.00131 0.00239 Y3 0.05897 -0.04066 0.00000 0.00610 -0.00621 Z3 0.00000 0.00000 -0.00965 0.00000 0.00000 X4 -0.10875 -0.05897 0.00000 -0.00131 -0.00239 Y4 -0.05897 -0.04066 0.00000 -0.00610 -0.00621 Z4 0.00000 0.00000 -0.00965 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00319 X3 0.00000 0.11872 Y3 0.00000 -0.06322 0.04572 Z3 0.00323 0.00000 0.00000 0.00319 X4 0.00000 -0.00866 -0.00185 0.00000 0.11872 Y4 0.00000 0.00185 0.00114 0.00000 0.06322 Z4 0.00323 0.00000 0.00000 0.00323 0.00000 Y4 Z4 Y4 0.04572 Z4 0.00000 0.00319 ITU= 0 Eigenvalues --- 0.02214 0.02214 0.03857 0.16557 0.36566 Eigenvalues --- 0.36566 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.07D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.79D-15 for atom 4. 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 4.27693 0.00007 0.00000 0.00043 0.00043 4.27736 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.70393 0.00006 0.00000 0.00038 0.00038 3.70431 Y3 -2.13846 -0.00004 0.00000 -0.00022 -0.00022 -2.13868 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.70393 -0.00006 0.00000 -0.00038 -0.00038 -3.70431 Y4 -2.13847 -0.00004 0.00000 -0.00022 -0.00022 -2.13868 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-4.662619D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\6-31G(d,p)\Br3Ga1\SCAN-USER-1\11-Dec- 2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integra l=grid=ultrafine\\GaBr3 631 opt2_freq_trial_1\\0,1\Ga,0.,0.,0.\Br,-0.0 000002296,2.263254,0.\Br,1.960035574,-1.1316268012,0.\Br,-1.9600353444 ,-1.1316271988,0.\\Version=ES64L-G09RevD.01\State=1-A1'\HF=-9638.24600 75\RMSD=6.913e-10\RMSF=3.587e-05\ZeroPoint=0.0028684\Thermal=0.0091156 \Dipole=0.,0.,0.\DipoleDeriv=1.8194142,0.,0.,0.,1.8193816,0.,0.,0.,0.4 866795,-0.2784024,0.,0.,0.,-0.9345347,0.,0.,0.,-0.1622267,-0.7705038,0 .2841081,0.,0.2841232,-0.4424294,0.,0.,0.,-0.1622266,-0.7705037,-0.284 1082,0.,-0.2841233,-0.4424295,0.,0.,0.,-0.1622266\Polar=89.5173313,0., 89.518777,0.,0.,49.8747621\PG=D03H [O(Ga1),3C2(Br1)]\NImag=0\\0.224109 89,-0.00000002,0.22410859,0.,0.,0.02894543,-0.00660790,0.00000001,0.,0 .00922572,0.00000001,-0.14279825,0.,-0.00000001,0.15521685,0.,0.,-0.00 964843,0.,0.,0.00319351,-0.10875084,0.05897205,0.,-0.00130901,0.002391 98,0.,0.11871909,0.05897250,-0.04065532,0.,0.00609541,-0.00620920,0.,- 0.06321602,0.04572350,0.,0.,-0.00964846,0.,0.,0.00322746,0.,0.,0.00319 351,-0.10875082,-0.05897204,0.,-0.00130901,-0.00239198,0.,-0.00865930, -0.00185171,0.,0.11871907,-0.05897249,-0.04065533,0.,-0.00609541,-0.00 620921,0.,0.00185171,0.00114109,0.,0.06321601,0.04572352,0.,0.,-0.0096 4846,0.,0.,0.00322746,0.,0.,0.00322746,0.,0.,0.00319351\\0.,0.,0.,0.,- 0.00007174,0.,-0.00006213,0.00003587,0.,0.00006213,0.00003587,0.\\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 1 minutes 1.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 11 21:17:34 2014.