Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2336. 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 12-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1612\3rdyearlab\JP_BBr3_OPT_LANL2DZ.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- BBr3 optimisation Lanl2dz ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 1.90305 0. Br -1.64809 -0.95153 0. Br 1.64809 -0.95153 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9031 estimate D2E/DX2 ! ! R2 R(1,3) 1.9031 estimate D2E/DX2 ! ! R3 R(1,4) 1.9031 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 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.903054 0.000000 3 35 0 -1.648093 -0.951527 0.000000 4 35 0 1.648093 -0.951527 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.903054 0.000000 3 Br 1.903054 3.296186 0.000000 4 Br 1.903054 3.296186 3.296186 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),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 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.903054 0.000000 3 35 0 -1.648093 -0.951527 0.000000 4 35 0 1.648093 -0.951527 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1788154 1.1788154 0.5894077 Standard basis: LANL2DZ (5D, 7F) There are 15 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 15 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. 33 basis functions, 61 primitive gaussians, 33 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 52.7967864626 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= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 33 RedAO= T EigKep= 7.42D-02 NBF= 15 2 10 6 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 10 6 ExpMin= 7.01D-02 ExpMax= 2.79D+03 ExpMxC= 9.65D+01 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') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1044815. 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) = -64.4131753740 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.7118 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.90539 -0.85013 -0.79811 -0.79811 -0.51357 Alpha occ. eigenvalues -- -0.43418 -0.43418 -0.38971 -0.32681 -0.32681 Alpha occ. eigenvalues -- -0.32285 -0.32285 -0.29781 Alpha virt. eigenvalues -- -0.08610 -0.00001 0.09087 0.09087 0.15389 Alpha virt. eigenvalues -- 0.15389 0.15620 0.30214 0.47373 0.48023 Alpha virt. eigenvalues -- 0.48023 0.50821 0.50821 0.57587 0.57587 Alpha virt. eigenvalues -- 0.58068 0.58962 19.22966 19.61714 19.61714 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.915240 0.390001 0.390001 0.390001 2 Br 0.390001 6.721600 -0.070007 -0.070007 3 Br 0.390001 -0.070007 6.721600 -0.070007 4 Br 0.390001 -0.070007 -0.070007 6.721600 Mulliken charges: 1 1 B -0.085242 2 Br 0.028414 3 Br 0.028414 4 Br 0.028414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.085242 2 Br 0.028414 3 Br 0.028414 4 Br 0.028414 Electronic spatial extent (au): = 386.7680 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= -52.1219 YY= -52.1219 ZZ= -50.6700 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4840 YY= -0.4840 ZZ= 0.9679 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.6320 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.6320 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.8798 YYYY= -537.8798 ZZZZ= -70.9675 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.2933 XXZZ= -105.3835 YYZZ= -105.3835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.279678646257D+01 E-N=-2.397616122258D+02 KE= 3.762891216247D+01 Symmetry A1 KE= 2.841732341265D+01 Symmetry A2 KE= 1.355665457230D+00 Symmetry B1 KE= 5.322219332428D+00 Symmetry B2 KE= 2.533703960158D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 5 0.000000000 0.000000000 0.000000000 2 35 0.000000001 0.022346609 0.000000000 3 35 -0.019352732 -0.011173304 0.000000000 4 35 0.019352731 -0.011173305 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022346609 RMS 0.011173305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022346609 RMS 0.014629290 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 0.18102 R2 0.00000 0.18102 R3 0.00000 0.00000 0.18102 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 0.00330 ITU= 0 Eigenvalues --- 0.00330 0.18102 0.18102 0.18102 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-7.92847866D-03 EMin= 3.30345947D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07742274 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.57D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59625 0.02235 0.00000 0.11827 0.11827 3.71452 R2 3.59625 0.02235 0.00000 0.11827 0.11827 3.71452 R3 3.59625 0.02235 0.00000 0.11827 0.11827 3.71452 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 0.022347 0.000450 NO RMS Force 0.014629 0.000300 NO Maximum Displacement 0.118265 0.001800 NO RMS Displacement 0.077423 0.001200 NO Predicted change in Energy=-4.130578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.965637 0.000000 3 35 0 -1.702292 -0.982819 0.000000 4 35 0 1.702292 -0.982819 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.965637 0.000000 3 Br 1.965637 3.404584 0.000000 4 Br 1.965637 3.404584 3.404584 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),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 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.965637 0.000000 3 35 0 -1.702292 -0.982819 0.000000 4 35 0 1.702292 -0.982819 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1049466 1.1049466 0.5524733 Standard basis: LANL2DZ (5D, 7F) There are 15 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 15 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. 33 basis functions, 61 primitive gaussians, 33 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.1158079568 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= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 33 RedAO= T EigKep= 7.86D-02 NBF= 15 2 10 6 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 10 6 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1612\3rdyearlab\JP_BBr3_OPT_LANL2DZ.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) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (E") (E") (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (A2") (?B) (?B) ExpMin= 7.01D-02 ExpMax= 2.79D+03 ExpMxC= 9.65D+01 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=1044815. 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) = -64.4162978917 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.7199 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 5 0.000000000 0.000000000 0.000000000 2 35 0.000000000 -0.003492208 0.000000000 3 35 0.003024341 0.001746104 0.000000000 4 35 -0.003024341 0.001746104 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003492208 RMS 0.001746104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003492208 RMS 0.002286187 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= -3.12D-03 DEPred=-4.13D-03 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1452D-01 Trust test= 7.56D-01 RLast= 2.05D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19351 R2 0.01249 0.19351 R3 0.01249 0.01249 0.19351 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 0.00330 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.18102 0.18102 0.21848 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 3.30345947D-03 Quartic linear search produced a step of -0.15376. Iteration 1 RMS(Cart)= 0.01190443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.71D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71452 -0.00349 -0.01818 0.00000 -0.01818 3.69633 R2 3.71452 -0.00349 -0.01818 0.00000 -0.01818 3.69633 R3 3.71452 -0.00349 -0.01818 0.00000 -0.01818 3.69633 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 0.003492 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.018184 0.001800 NO RMS Displacement 0.011904 0.001200 NO Predicted change in Energy=-8.214229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.956015 0.000000 3 35 0 -1.693958 -0.978007 0.000000 4 35 0 1.693958 -0.978007 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.956015 0.000000 3 Br 1.956015 3.387917 0.000000 4 Br 1.956015 3.387917 3.387917 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),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 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.956015 0.000000 3 35 0 -1.693958 -0.978007 0.000000 4 35 0 1.693958 -0.978007 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1158450 1.1158450 0.5579225 Standard basis: LANL2DZ (5D, 7F) There are 15 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 15 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. 33 basis functions, 61 primitive gaussians, 33 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.3672751015 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= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 33 RedAO= T EigKep= 7.79D-02 NBF= 15 2 10 6 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 10 6 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1612\3rdyearlab\JP_BBr3_OPT_LANL2DZ.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) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (E") (E") (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (A2") (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1044815. 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. SCF Done: E(RB3LYP) = -64.4163937292 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.7187 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 595 LenC2= 154 LenP2D= 595. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 5 0.000000000 0.000000000 0.000000000 2 35 0.000000000 0.000005323 0.000000000 3 35 -0.000004610 -0.000002662 0.000000000 4 35 0.000004610 -0.000002662 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005323 RMS 0.000002662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005323 RMS 0.000003485 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= -9.58D-05 DEPred=-8.21D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 8.4853D-01 9.4488D-02 Trust test= 1.17D+00 RLast= 3.15D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18480 R2 0.00377 0.18480 R3 0.00377 0.00377 0.18480 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 0.00330 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.18102 0.18102 0.19234 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 3.30345947D-03 Quartic linear search produced a step of -0.00149. Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.28D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69633 0.00001 0.00003 0.00000 0.00003 3.69636 R2 3.69633 0.00001 0.00003 0.00000 0.00003 3.69636 R3 3.69633 0.00001 0.00003 0.00000 0.00003 3.69636 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 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-2.208681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.956 -DE/DX = 0.0 ! ! R2 R(1,3) 1.956 -DE/DX = 0.0 ! ! R3 R(1,4) 1.956 -DE/DX = 0.0 ! ! 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 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.956015 0.000000 3 35 0 -1.693958 -0.978007 0.000000 4 35 0 1.693958 -0.978007 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.956015 0.000000 3 Br 1.956015 3.387917 0.000000 4 Br 1.956015 3.387917 3.387917 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),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 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 1.956015 0.000000 3 35 0 -1.693958 -0.978007 0.000000 4 35 0 1.693958 -0.978007 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1158450 1.1158450 0.5579225 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?B) (?B) (A2") (?B) (?B) (E") (E") (?A) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?A) (?B) (?B) (E") (E") (?B) (?B) (?A) (A2") (?A) (?B) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.91742 -0.83879 -0.79409 -0.79409 -0.51314 Alpha occ. eigenvalues -- -0.42848 -0.42848 -0.38181 -0.32660 -0.32660 Alpha occ. eigenvalues -- -0.32287 -0.32287 -0.30082 Alpha virt. eigenvalues -- -0.09460 -0.02545 0.07094 0.07094 0.15334 Alpha virt. eigenvalues -- 0.15334 0.15841 0.31235 0.47145 0.47650 Alpha virt. eigenvalues -- 0.47650 0.50629 0.50629 0.57880 0.57880 Alpha virt. eigenvalues -- 0.58082 0.58515 19.13508 19.52390 19.52390 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.909543 0.372810 0.372810 0.372810 2 Br 0.372810 6.739580 -0.060857 -0.060857 3 Br 0.372810 -0.060857 6.739580 -0.060857 4 Br 0.372810 -0.060857 -0.060857 6.739580 Mulliken charges: 1 1 B -0.027972 2 Br 0.009324 3 Br 0.009324 4 Br 0.009324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.027972 2 Br 0.009324 3 Br 0.009324 4 Br 0.009324 Electronic spatial extent (au): = 402.4860 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= -52.2320 YY= -52.2320 ZZ= -50.9760 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4187 YY= -0.4187 ZZ= 0.8374 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.0223 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0223 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -563.9790 YYYY= -563.9790 ZZZZ= -71.7576 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.9930 XXZZ= -110.4683 YYZZ= -110.4683 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.136727510149D+01 E-N=-2.368342527459D+02 KE= 3.747945558670D+01 Symmetry A1 KE= 2.834395641018D+01 Symmetry A2 KE= 1.349664410935D+00 Symmetry B1 KE= 5.261510900672D+00 Symmetry B2 KE= 2.524323864911D+00 1|1| IMPERIAL COLLEGE-CHWS-LAP62|FOpt|RB3LYP|LANL2DZ|B1Br3|JP1612|12-N ov-2014|0||# opt b3lyp/lanl2dz geom=connectivity integral=grid=ultrafi ne||BBr3 optimisation Lanl2dz||0,1|B,0.,0.,0.|Br,0.0000000559,1.956014 5144,0.|Br,-1.6939582876,-0.9780072088,0.|Br,1.6939582317,-0.978007305 6,0.||Version=EM64W-G09RevD.01|HF=-64.4163937|RMSD=6.116e-009|RMSF=2.6 62e-006|Dipole=0.,0.,0.|Quadrupole=-0.3112797,-0.3112797,0.6225594,0., 0.,0.|PG=D03H [O(B1),3C2(Br1)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 12 13:54:57 2014.