Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/100801/Gau-8896.inp" -scrdir="/home/scan-user-1/run/100801/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8897. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 17-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8113488.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=-5,140=1/1,2,3; 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; --------------- GaBr3 frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ga 0. 0. 0. Br 0. 2.35018 0. Br 2.03532 -1.17509 0. Br -2.03532 -1.17509 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 2.350182 0.000000 3 35 0 2.035317 -1.175091 0.000000 4 35 0 -2.035317 -1.175091 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.350182 0.000000 3 Br 2.350182 4.070634 0.000000 4 Br 2.350182 4.070634 4.070634 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 2.350182 0.000000 3 35 0 -2.035317 -1.175091 0.000000 4 35 0 2.035317 -1.175091 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7729387 0.7729387 0.3864693 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 33.2951630571 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. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 1.35D-01 NBF= 14 2 10 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 10 6 ExpMin= 5.79D-02 ExpMax= 2.69D+00 ExpMxC= 2.69D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (E') (E') (A2") (E') (E') (E") (E") (A1') (A2') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1023964. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -41.7008278270 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 4.0530 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 32 NOA= 12 NOB= 12 NVA= 20 NVB= 20 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 5 Len= 102 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=1001647. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.67D-15 1.11D-08 XBig12= 1.17D+02 6.44D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.67D-15 1.11D-08 XBig12= 1.19D+01 1.18D+00. 9 vectors produced by pass 2 Test12= 2.67D-15 1.11D-08 XBig12= 8.22D-02 1.22D-01. 9 vectors produced by pass 3 Test12= 2.67D-15 1.11D-08 XBig12= 3.64D-04 6.67D-03. 9 vectors produced by pass 4 Test12= 2.67D-15 1.11D-08 XBig12= 6.12D-07 3.30D-04. 7 vectors produced by pass 5 Test12= 2.67D-15 1.11D-08 XBig12= 7.73D-10 8.62D-06. 3 vectors produced by pass 6 Test12= 2.67D-15 1.11D-08 XBig12= 5.02D-13 2.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 63.48 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') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -0.79986 -0.78393 -0.78393 -0.47674 -0.38885 Alpha occ. eigenvalues -- -0.38885 -0.35000 -0.32754 -0.32754 -0.32492 Alpha occ. eigenvalues -- -0.32492 -0.31498 Alpha virt. eigenvalues -- -0.12638 -0.09197 0.02472 0.02472 0.16937 Alpha virt. eigenvalues -- 0.16980 0.16980 0.48476 0.48476 0.48837 Alpha virt. eigenvalues -- 0.48837 0.48876 0.54784 0.56141 0.56141 Alpha virt. eigenvalues -- 0.57294 14.71430 18.48412 18.65681 18.65681 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 1.461925 0.301664 0.301664 0.301664 2 Br 0.301664 6.951799 -0.021218 -0.021218 3 Br 0.301664 -0.021218 6.951799 -0.021218 4 Br 0.301664 -0.021218 -0.021218 6.951799 Mulliken charges: 1 1 Ga 0.633083 2 Br -0.211028 3 Br -0.211028 4 Br -0.211028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.633083 2 Br -0.211028 3 Br -0.211028 4 Br -0.211028 APT charges: 1 1 Ga 1.427485 2 Br -0.475839 3 Br -0.475831 4 Br -0.475831 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 Ga 1.427485 2 Br -0.475839 3 Br -0.475831 4 Br -0.475831 Electronic spatial extent (au): = 548.9538 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= -62.9220 YY= -62.9220 ZZ= -55.3918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5101 YY= -2.5101 ZZ= 5.0201 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5703 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5703 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4188 YYYY= -849.4188 ZZZZ= -85.0336 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -283.1396 XXZZ= -159.3381 YYZZ= -159.3381 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.329516305714D+01 E-N=-1.475671244894D+02 KE= 1.365901526153D+01 Symmetry A1 KE= 5.142942853802D+00 Symmetry A2 KE= 1.306133730692D+00 Symmetry B1 KE= 4.800082097574D+00 Symmetry B2 KE= 2.409856579461D+00 Exact polarizability: 82.677 0.000 82.677 0.000 0.000 25.072 Approx polarizability: 128.072 0.000 128.072 0.000 0.000 27.780 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 305. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -0.5252 -0.5247 -0.0024 -0.0010 0.0235 1.2010 Low frequencies --- 76.3744 76.3753 99.6982 Diagonal vibrational polarizability: 30.7937168 30.7942540 24.9520712 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 -- 76.3744 76.3753 99.6982 Red. masses -- 77.4211 77.4212 70.9513 Frc consts -- 0.2661 0.2661 0.4155 IR Inten -- 3.3447 3.3447 9.2161 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 0.41 0.00 0.00 0.00 -0.26 3 35 -0.15 -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 -0.37 0.00 0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 197.3371 316.1825 316.1863 Red. masses -- 78.9183 72.2067 72.2066 Frc consts -- 1.8107 4.2531 4.2532 IR Inten -- 0.0000 57.0704 57.0746 Atom AN X Y Z X Y Z X Y Z 1 31 0.00 0.00 0.00 0.82 0.00 0.00 0.00 0.82 0.00 2 35 0.00 0.58 0.00 -0.01 0.00 0.00 0.00 -0.47 0.00 3 35 -0.50 -0.29 0.00 -0.35 -0.20 0.00 -0.20 -0.12 0.00 4 35 0.50 -0.29 0.00 -0.35 0.20 0.00 0.20 -0.12 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 -- 2334.908732334.908734669.81745 X 0.08149 0.99667 0.00000 Y 0.99667 -0.08149 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) 0.03710 0.03710 0.01855 Rotational constants (GHZ): 0.77294 0.77294 0.38647 Zero-point vibrational energy 6472.7 (Joules/Mol) 1.54702 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.89 109.89 143.44 283.92 454.92 (Kelvin) 454.92 Zero-point correction= 0.002465 (Hartree/Particle) Thermal correction to Energy= 0.008960 Thermal correction to Enthalpy= 0.009905 Thermal correction to Gibbs Free Energy= -0.031593 Sum of electronic and zero-point Energies= -41.698362 Sum of electronic and thermal Energies= -41.691868 Sum of electronic and thermal Enthalpies= -41.690923 Sum of electronic and thermal Free Energies= -41.732421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.623 16.970 87.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.049 Rotational 0.889 2.981 28.049 Vibrational 3.845 11.008 16.241 Vibration 1 0.599 1.965 3.982 Vibration 2 0.599 1.965 3.982 Vibration 3 0.604 1.949 3.460 Vibration 4 0.637 1.844 2.158 Vibration 5 0.703 1.643 1.330 Vibration 6 0.703 1.643 1.330 Q Log10(Q) Ln(Q) Total Bot 0.340320D+15 14.531888 33.460908 Total V=0 0.463295D+16 15.665857 36.071970 Vib (Bot) 0.538165D+01 0.730916 1.682996 Vib (Bot) 1 0.269798D+01 0.431039 0.992504 Vib (Bot) 2 0.269795D+01 0.431033 0.992491 Vib (Bot) 3 0.205861D+01 0.313574 0.722031 Vib (Bot) 4 0.101145D+01 0.004945 0.011387 Vib (Bot) 5 0.595889D+00 -0.224835 -0.517702 Vib (Bot) 6 0.595880D+00 -0.224841 -0.517716 Vib (V=0) 0.732631D+02 1.864885 4.294057 Vib (V=0) 1 0.324392D+01 0.511070 1.176783 Vib (V=0) 2 0.324389D+01 0.511066 1.176773 Vib (V=0) 3 0.261846D+01 0.418046 0.962586 Vib (V=0) 4 0.162829D+01 0.211731 0.487530 Vib (V=0) 5 0.127787D+01 0.106487 0.245195 Vib (V=0) 6 0.127786D+01 0.106485 0.245190 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210067D+09 8.322357 19.162935 Rotational 0.301034D+06 5.478615 12.614977 ***** 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 0.000000218 0.000000000 3 35 0.000000189 -0.000000109 0.000000000 4 35 -0.000000189 -0.000000109 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000218 RMS 0.000000109 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 0.16921 Y1 0.00000 0.16922 Z1 0.00000 0.00000 0.02008 X2 -0.00600 0.00000 0.00000 0.00715 Y2 0.00000 -0.10681 0.00000 0.00000 0.11312 Z2 0.00000 0.00000 -0.00669 0.00000 0.00000 X3 -0.08161 0.04365 0.00000 -0.00057 0.00002 Y3 0.04365 -0.03120 0.00000 0.00445 -0.00315 Z3 0.00000 0.00000 -0.00669 0.00000 0.00000 X4 -0.08161 -0.04365 0.00000 -0.00057 -0.00002 Y4 -0.04365 -0.03120 0.00000 -0.00445 -0.00315 Z4 0.00000 0.00000 -0.00669 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00223 X3 0.00000 0.08663 Y3 0.00000 -0.04589 0.03364 Z3 0.00223 0.00000 0.00000 0.00223 X4 0.00000 -0.00444 -0.00222 0.00000 0.08663 Y4 0.00000 0.00222 0.00072 0.00000 0.04589 Z4 0.00223 0.00000 0.00000 0.00223 0.00000 Y4 Z4 Y4 0.03364 Z4 0.00000 0.00223 ITU= 0 Eigenvalues --- 0.01701 0.01701 0.02608 0.11630 0.26856 Eigenvalues --- 0.26857 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.30D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-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 4.44120 0.00000 0.00000 0.00000 0.00000 4.44120 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.84619 0.00000 0.00000 0.00000 0.00000 3.84619 Y3 -2.22060 0.00000 0.00000 0.00000 0.00000 -2.22060 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.84619 0.00000 0.00000 0.00000 0.00000 -3.84619 Y4 -2.22060 0.00000 0.00000 0.00000 0.00000 -2.22060 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 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-6.142863D-13 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-6-1-11\Freq\RB3LYP\LANL2DZ\Br3Ga1\SCAN-USER-1\17-Oct-2014 \0\\# freq b3lyp/lanl2dz geom=connectivity\\GaBr3 frequency\\0,1\Ga,0. ,0.,0.\Br,-0.0000001578,2.350182,0.\Br,2.0353173944,-1.1750908634,0.\B r,-2.0353172366,-1.1750911366,0.\\Version=ES64L-G09RevD.01\State=1-A1' \HF=-41.7008278\RMSD=2.509e-09\RMSF=1.091e-07\ZeroPoint=0.0024653\Ther mal=0.0089603\Dipole=0.,0.,0.\DipoleDeriv=1.7859909,0.,0.,0.,1.7860618 ,0.,0.,0.,0.7104011,-0.3536837,0.,0.,0.,-0.8370287,0.,0.,0.,-0.2368038 ,-0.716173,0.2092849,0.,0.2092829,-0.4745182,0.,0.,0.,-0.2368012,-0.71 6173,-0.2092849,0.,-0.2092829,-0.4745183,0.,0.,0.,-0.2368012\Polar=82. 6773517,0.,82.6768591,0.,0.,25.072379\PG=D03H [O(Ga1),3C2(Br1)]\NImag= 0\\0.16921213,0.,0.16921880,0.,0.,0.02008058,-0.00599796,0.,0.,0.00714 516,0.,-0.10681335,0.,0.,0.11312056,0.,0.,-0.00669364,0.,0.,0.00223067 ,-0.08160830,0.04365445,0.,-0.00057333,0.00001587,0.,0.08662672,0.0436 5365,-0.03120226,0.,0.00445379,-0.00315388,0.,-0.04588869,0.03363901,0 .,0.,-0.00669356,0.,0.,0.00223149,0.,0.,0.00223067,-0.08160829,-0.0436 5446,0.,-0.00057333,-0.00001587,0.,-0.00444416,-0.00221896,0.,0.086626 70,-0.04365365,-0.03120227,0.,-0.00445378,-0.00315388,0.,0.00221896,0. 00071695,0.,0.04588870,0.03363902,0.,0.,-0.00669356,0.,0.,0.00223149,0 .,0.,0.00223149,0.,0.,0.00223067\\0.,0.,0.,0.,-0.00000022,0.,-0.000000 19,0.00000011,0.,0.00000019,0.00000011,0.\\\@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 01:14:46 2014.