Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3700. 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 25-Feb-2014 ****************************************** %chk=H:\3rdyearinorganiccomp\GaBr3_opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- GaBr3 optimisation.2 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ga 0. 0. 0. Br -2.0698 1.195 0. Br 2.0698 1.195 0. Br 0. -2.39 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 estimate D2E/DX2 ! ! R2 R(1,3) 2.39 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. 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 -2.069801 1.195000 0.000000 3 35 0 2.069801 1.195000 0.000000 4 35 0 0.000000 -2.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.390000 0.000000 3 Br 2.390000 4.139601 0.000000 4 Br 2.390000 4.139601 4.139601 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 2.390000 0.000000 3 35 0 -2.069801 -1.195000 0.000000 4 35 0 2.069801 -1.195000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7473985 0.7473985 0.3736992 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 1190.4853716448 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= 7.08D-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=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 (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') (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') (E') (E') (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') 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-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. DSYEVD-2 returned Info= 69 IAlg= 4 N= 34 NDim= 120 NE2= 2178230 trying DSYEV. DSYEVD-2 returned Info= 1594 IAlg= 4 N= 54 NDim= 120 NE2= 2178230 trying DSYEV. DSYEVD-2 returned Info= 1594 IAlg= 4 N= 54 NDim= 120 NE2= 2178230 trying DSYEV. SCF Done: E(RB3LYP) = -9638.23427177 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (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") (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (E') (E') (A1") (A2") (A1') (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') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.93135-482.93135-482.93134-372.64410 -61.89320 Alpha occ. eigenvalues -- -61.89320 -61.89308 -56.41161 -56.41154 -56.41154 Alpha occ. eigenvalues -- -56.40911 -56.40896 -56.40896 -56.40883 -56.40883 Alpha occ. eigenvalues -- -56.40872 -45.48864 -40.81094 -40.81014 -40.81014 Alpha occ. eigenvalues -- -8.60220 -8.60220 -8.60216 -6.55307 -6.55307 Alpha occ. eigenvalues -- -6.55307 -6.54443 -6.54442 -6.54442 -6.54336 Alpha occ. eigenvalues -- -6.54336 -6.54335 -5.49415 -3.88051 -3.87520 Alpha occ. eigenvalues -- -3.87520 -2.66909 -2.66909 -2.66909 -2.66689 Alpha occ. eigenvalues -- -2.66689 -2.66688 -2.66605 -2.66605 -2.66604 Alpha occ. eigenvalues -- -2.65916 -2.65916 -2.65916 -2.65913 -2.65913 Alpha occ. eigenvalues -- -2.65913 -0.93259 -0.92907 -0.92907 -0.92885 Alpha occ. eigenvalues -- -0.92885 -0.77971 -0.76682 -0.76682 -0.46753 Alpha occ. eigenvalues -- -0.37012 -0.37012 -0.33226 -0.31446 -0.31446 Alpha occ. eigenvalues -- -0.31265 -0.31265 -0.30324 Alpha virt. eigenvalues -- -0.12477 -0.08022 0.02921 0.02921 0.04977 Alpha virt. eigenvalues -- 0.14803 0.14803 0.19235 0.19487 0.19487 Alpha virt. eigenvalues -- 0.22926 0.25633 0.25633 0.36862 0.36862 Alpha virt. eigenvalues -- 0.39385 0.43015 0.44803 0.44803 0.45182 Alpha virt. eigenvalues -- 0.45182 0.45617 0.47044 0.47782 0.48714 Alpha virt. eigenvalues -- 0.48714 0.50629 0.50690 0.50690 0.55281 Alpha virt. eigenvalues -- 0.58256 0.58623 0.58623 0.61149 0.64983 Alpha virt. eigenvalues -- 0.64983 0.81425 0.81425 0.84318 0.84318 Alpha virt. eigenvalues -- 0.91988 1.65009 1.66176 1.66176 4.15147 Alpha virt. eigenvalues -- 8.69230 8.70466 8.70466 19.57394 75.00814 Alpha virt. eigenvalues -- 75.09292 75.09292 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 29.421952 0.389935 0.389935 0.389935 2 Br 0.389935 34.766229 -0.010041 -0.010041 3 Br 0.389935 -0.010041 34.766229 -0.010041 4 Br 0.389935 -0.010041 -0.010041 34.766229 Mulliken charges: 1 1 Ga 0.408244 2 Br -0.136081 3 Br -0.136081 4 Br -0.136081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.408244 2 Br -0.136081 3 Br -0.136081 4 Br -0.136081 Electronic spatial extent (au): = 2300.9431 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= -72.4330 YY= -72.4330 ZZ= -69.1609 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0907 YY= -1.0907 ZZ= 2.1814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.6061 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.6061 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -975.1472 YYYY= -975.1472 ZZZZ= -80.7755 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -325.0491 XXZZ= -184.9444 YYZZ= -184.9444 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190485371645D+03 E-N=-2.537383151479D+04 KE= 9.582109907663D+03 Symmetry A1 KE= 5.431080999295D+03 Symmetry A2 KE= 4.457025850123D+02 Symmetry B1 KE= 2.754630225896D+03 Symmetry B2 KE= 9.506960974602D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.025691244 -0.014832847 0.000000000 3 35 -0.025691244 -0.014832847 0.000000000 4 35 0.000000000 0.029665694 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029665694 RMS 0.014832847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029665694 RMS 0.019420755 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11149 R2 0.00000 0.11149 R3 0.00000 0.00000 0.11149 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.01696 ITU= 0 Eigenvalues --- 0.01696 0.11149 0.11149 0.11149 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.00682315D-02 EMin= 1.69616730D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.02967 0.00000 -0.17321 -0.17321 4.34324 R2 4.51645 -0.02967 0.00000 -0.17321 -0.17321 4.34324 R3 4.51645 -0.02967 0.00000 -0.17321 -0.17321 4.34324 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029666 0.000450 NO RMS Force 0.019421 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-1.039766D-02 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 -1.990424 1.149172 0.000000 3 35 0 1.990424 1.149172 0.000000 4 35 0 0.000000 -2.298344 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.298344 0.000000 3 Br 2.298344 3.980848 0.000000 4 Br 2.298344 3.980848 3.980848 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 2.298344 0.000000 3 35 0 -1.990424 -1.149172 0.000000 4 35 0 1.990424 -1.149172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8081985 0.8081985 0.4040992 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 1237.9610113633 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= 7.00D-04 NBF= 54 12 34 20 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 54 12 34 20 Initial guess from the checkpoint file: "H:\3rdyearinorganiccomp\GaBr3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (A1') (?A) (?A) (?A) (?A) (?A) (?B) (?B) (A2") (E") (E") (?B) (?B) (?A) (?A) (A2") (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?A) (?A) (?C) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?C) (?A) (?A) (?A) (?C) (?C) (?C) (?A) (?A) (?A) (?A) (?C) (?C) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?C) (?A) (?A) (?C) (?C) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?C) (?C) (?C) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) ExpMin= 6.13D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=33390430. 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) = -9638.24500102 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.008777335 -0.005067597 0.000000000 3 35 -0.008777335 -0.005067597 0.000000000 4 35 0.000000000 0.010135194 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010135194 RMS 0.005067597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010135194 RMS 0.006635042 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.07D-02 DEPred=-1.04D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11191 R2 0.00042 0.11191 R3 0.00042 0.00042 0.11191 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.01696 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01696 0.11149 0.11149 0.11276 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 1.69616730D-02 Quartic linear search produced a step of 0.38712. Iteration 1 RMS(Cart)= 0.04389552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34324 -0.01014 -0.06705 0.00000 -0.06705 4.27619 R2 4.34324 -0.01014 -0.06705 0.00000 -0.06705 4.27619 R3 4.34324 -0.01014 -0.06705 0.00000 -0.06705 4.27619 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010135 0.000450 NO RMS Force 0.006635 0.000300 NO Maximum Displacement 0.067052 0.001800 NO RMS Displacement 0.043896 0.001200 NO Predicted change in Energy=-1.278307D-03 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 -1.959696 1.131431 0.000000 3 35 0 1.959696 1.131431 0.000000 4 35 0 0.000000 -2.262862 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.262862 0.000000 3 Br 2.262862 3.919391 0.000000 4 Br 2.262862 3.919391 3.919391 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 2.262862 0.000000 3 35 0 -1.959696 -1.131431 0.000000 4 35 0 1.959696 -1.131431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8337426 0.8337426 0.4168713 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 1257.3724921713 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= 6.96D-04 NBF= 54 12 34 20 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 54 12 34 20 Initial guess from the checkpoint file: "H:\3rdyearinorganiccomp\GaBr3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (A2") (E") (E") (?B) (?B) (?A) (?A) (A2") (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?C) (?C) (?A) (?A) (?A) (?A) (?C) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?C) (?A) (?A) (?A) (?C) (?C) (?C) (?A) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?A) (?A) (?A) (?A) (?A) (?A) (?C) (?A) (?A) (?C) (?C) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?C) (?C) (?C) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) ExpMin= 6.13D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=33390430. 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) = -9638.24603597 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 -0.000117189 0.000067659 0.000000000 3 35 0.000117189 0.000067659 0.000000000 4 35 0.000000000 -0.000135319 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135319 RMS 0.000067659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135319 RMS 0.000088587 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-03 DEPred=-1.28D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4853D-01 3.4841D-01 Trust test= 8.10D-01 RLast= 1.16D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12539 R2 0.01389 0.12539 R3 0.01389 0.01389 0.12539 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.01696 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01696 0.11149 0.11149 0.15317 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 1.69616730D-02 Quartic linear search produced a step of -0.01214. Iteration 1 RMS(Cart)= 0.00053309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.50D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27619 0.00014 0.00081 0.00000 0.00081 4.27700 R2 4.27619 0.00014 0.00081 0.00000 0.00081 4.27700 R3 4.27619 0.00014 0.00081 0.00000 0.00081 4.27700 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.782200D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2629 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.2629 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.2629 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 -1.959696 1.131431 0.000000 3 35 0 1.959696 1.131431 0.000000 4 35 0 0.000000 -2.262862 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ga 0.000000 2 Br 2.262862 0.000000 3 Br 2.262862 3.919391 0.000000 4 Br 2.262862 3.919391 3.919391 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 2.262862 0.000000 3 35 0 -1.959696 -1.131431 0.000000 4 35 0 1.959696 -1.131431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8337426 0.8337426 0.4168713 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (?A) (?A) (?B) (?B) (?A) (?A) (?C) (?C) (?B) (A2") (E") (E") (?C) (?C) (?B) (?B) (A2") (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (A2") (?D) (?D) (?A) (?A) (?B) (?B) (?E) (?A) (?A) (?B) (?A) (?A) (?D) (?D) (?E) (?A) (?A) (?B) (?E) (?D) (?D) (?B) (?A) (?A) (?B) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?A) (?A) (?E) (?A) (?A) (?D) (?D) (?B) Virtual (?B) (?E) (?B) (?A) (?A) (?A) (?A) (?E) (?D) (?D) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?D) (?D) (?A) (?A) (?E) (?B) (?E) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?E) (?D) (?D) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -482.92995-482.92994-482.92994-372.63433 -61.89231 Alpha occ. eigenvalues -- -61.89224 -61.89224 -56.41010 -56.41010 -56.41002 Alpha occ. eigenvalues -- -56.40795 -56.40778 -56.40778 -56.40759 -56.40759 Alpha occ. eigenvalues -- -56.40750 -45.47853 -40.80045 -40.79964 -40.79964 Alpha occ. eigenvalues -- -8.60170 -8.60169 -8.60169 -6.55203 -6.55203 Alpha occ. eigenvalues -- -6.55202 -6.54418 -6.54417 -6.54417 -6.54289 Alpha occ. eigenvalues -- -6.54289 -6.54288 -5.48572 -3.87140 -3.86664 Alpha occ. eigenvalues -- -3.86664 -2.66830 -2.66829 -2.66829 -2.66623 Alpha occ. eigenvalues -- -2.66623 -2.66622 -2.66521 -2.66521 -2.66521 Alpha occ. eigenvalues -- -2.65896 -2.65896 -2.65896 -2.65892 -2.65892 Alpha occ. eigenvalues -- -2.65892 -0.92619 -0.92434 -0.92434 -0.92095 Alpha occ. eigenvalues -- -0.92095 -0.78978 -0.77032 -0.77032 -0.47336 Alpha occ. eigenvalues -- -0.37828 -0.37828 -0.34101 -0.31629 -0.31629 Alpha occ. eigenvalues -- -0.31467 -0.31467 -0.30258 Alpha virt. eigenvalues -- -0.08460 -0.06623 0.04820 0.05311 0.05311 Alpha virt. eigenvalues -- 0.14481 0.14481 0.18683 0.19976 0.19976 Alpha virt. eigenvalues -- 0.22630 0.26587 0.26587 0.37588 0.37588 Alpha virt. eigenvalues -- 0.40354 0.42622 0.44220 0.44220 0.44816 Alpha virt. eigenvalues -- 0.44816 0.45474 0.48072 0.48399 0.49278 Alpha virt. eigenvalues -- 0.49278 0.51000 0.53125 0.53125 0.57609 Alpha virt. eigenvalues -- 0.60083 0.61335 0.61335 0.63098 0.67741 Alpha virt. eigenvalues -- 0.67741 0.85947 0.85947 0.88074 0.88074 Alpha virt. eigenvalues -- 0.95886 1.66182 1.67768 1.67768 4.20478 Alpha virt. eigenvalues -- 8.71841 8.72336 8.72336 19.92436 75.45098 Alpha virt. eigenvalues -- 75.45098 75.65630 Condensed to atoms (all electrons): 1 2 3 4 1 Ga 29.363422 0.429750 0.429750 0.429750 2 Br 0.429750 34.715625 -0.014799 -0.014799 3 Br 0.429750 -0.014799 34.715625 -0.014799 4 Br 0.429750 -0.014799 -0.014799 34.715625 Mulliken charges: 1 1 Ga 0.347328 2 Br -0.115776 3 Br -0.115776 4 Br -0.115776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ga 0.347328 2 Br -0.115776 3 Br -0.115776 4 Br -0.115776 Electronic spatial extent (au): = 2077.6596 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= -71.6030 YY= -71.6030 ZZ= -68.8408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9207 YY= -0.9207 ZZ= 1.8414 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.3122 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.3122 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -879.7186 YYYY= -879.7186 ZZZZ= -79.8920 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -293.2395 XXZZ= -167.4007 YYZZ= -167.4007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.257372492171D+03 E-N=-2.550795824617D+04 KE= 9.582288887598D+03 Symmetry A1 KE= 5.431167733450D+03 Symmetry A2 KE= 4.457116443747D+02 Symmetry B1 KE= 2.754779082597D+03 Symmetry B2 KE= 9.506304271766D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d,p)|Br3Ga1|CN1311|25 -Feb-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||GaBr3 optimisat ion.2||0,1|Ga,0.,0.,0.|Br,-1.9596957022,1.1314308412,0.|Br,1.959695702 2,1.1314308412,0.|Br,0.,-2.2628616824,0.||Version=EM64W-G09RevD.01|HF= -9638.246036|RMSD=6.976e-009|RMSF=6.766e-005|Dipole=0.,0.,0.|Quadrupol e=-0.6845338,-0.6845338,1.3690677,0.,0.,0.|PG=D03H [O(Ga1),3C2(Br1)]|| @ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 25 12:27:20 2014.