Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/data/bf3.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/data/bf3.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-47247.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 47248. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 17-Nov-2016 ****************************************** %chk=bf3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- bf3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 2.5569 1.66161 0. F 1.8269 2.92601 0. F 4.0169 1.66161 0. F 1.8269 0.39721 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.46 estimate D2E/DX2 ! ! R2 R(1,3) 1.46 estimate D2E/DX2 ! ! R3 R(1,4) 1.46 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-07 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 2.556904 1.661608 0.000000 2 9 0 1.826904 2.926006 0.000000 3 9 0 4.016904 1.661608 0.000000 4 9 0 1.826904 0.397211 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.460000 0.000000 3 F 1.460000 2.528794 0.000000 4 F 1.460000 2.528794 2.528794 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.460000 0.000000 3 9 0 -1.264397 -0.730000 0.000000 4 9 0 1.264397 -0.730000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3196130 8.3196130 4.1598065 Standard basis: 3-21G (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 99.7811163349 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.40D-01 NBF= 17 2 11 6 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 11 6 ExpMin= 1.24D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1052809. 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(RHF) = -321.418697733 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -26.20953 -26.20945 -26.20945 -7.82764 -1.62215 Alpha occ. eigenvalues -- -1.59326 -1.59326 -0.80159 -0.74049 -0.74049 Alpha occ. eigenvalues -- -0.71013 -0.65322 -0.65322 -0.65126 -0.65126 Alpha occ. eigenvalues -- -0.64217 Alpha virt. eigenvalues -- 0.11486 0.19296 0.36396 0.36396 0.55427 Alpha virt. eigenvalues -- 0.65745 0.65745 0.77483 2.17138 2.17138 Alpha virt. eigenvalues -- 2.24150 2.28978 2.28978 2.38586 2.41111 Alpha virt. eigenvalues -- 2.41111 2.42351 3.86431 3.86431 3.88151 Condensed to atoms (all electrons): 1 2 3 4 1 B 2.976372 0.277194 0.277194 0.277194 2 F 0.277194 9.131327 -0.005586 -0.005586 3 F 0.277194 -0.005586 9.131327 -0.005586 4 F 0.277194 -0.005586 -0.005586 9.131327 Mulliken charges: 1 1 B 1.192047 2 F -0.397349 3 F -0.397349 4 F -0.397349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 1.192047 2 F -0.397349 3 F -0.397349 4 F -0.397349 Electronic spatial extent (au): = 253.5001 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= -23.6994 YY= -23.6994 ZZ= -17.1278 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1905 YY= -2.1905 ZZ= 4.3811 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.9423 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.9423 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.1857 YYYY= -109.1857 ZZZZ= -9.9921 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.3952 XXZZ= -18.6538 YYZZ= -18.6538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.978111633489D+01 E-N=-9.666144466364D+02 KE= 3.192319127505D+02 Symmetry A1 KE= 2.014153696513D+02 Symmetry A2 KE= 6.348021799718D+00 Symmetry B1 KE= 9.978398807128D+01 Symmetry B2 KE= 1.168453322817D+01 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 9 0.055754957 -0.096570419 0.000000000 3 9 -0.111509914 0.000000000 0.000000000 4 9 0.055754957 0.096570419 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.111509914 RMS 0.055754957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111509914 RMS 0.073000375 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 0.36964 R2 0.00000 0.36964 R3 0.00000 0.00000 0.36964 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 0.01163 ITU= 0 Eigenvalues --- 0.01163 0.25000 0.25000 0.36964 0.36964 Eigenvalues --- 0.36964 RFO step: Lambda=-8.25029450D-02 EMin= 1.16274561D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 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 2.97D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 -0.11151 0.00000 -0.17321 -0.17321 2.58580 R2 2.75900 -0.11151 0.00000 -0.17321 -0.17321 2.58580 R3 2.75900 -0.11151 0.00000 -0.17321 -0.17321 2.58580 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 0.111510 0.000450 NO RMS Force 0.073000 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-4.130831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.556904 1.661608 0.000000 2 9 0 1.872732 2.846629 0.000000 3 9 0 3.925248 1.661608 0.000000 4 9 0 1.872732 0.476588 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.368344 0.000000 3 F 1.368344 2.370041 0.000000 4 F 1.368344 2.370041 2.370041 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.368344 0.000000 3 9 0 -1.185021 -0.684172 0.000000 4 9 0 1.185021 -0.684172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4714913 9.4714913 4.7357457 Standard basis: 3-21G (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.4647845367 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.26D-01 NBF= 17 2 11 6 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 11 6 Initial guess from the checkpoint file: "bf3.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) (?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) (?B) (?B) (?B) ExpMin= 1.24D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=1052911. 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(RHF) = -321.460715672 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0054 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 9 0.021839289 -0.037826758 0.000000000 3 9 -0.043678578 0.000000000 0.000000000 4 9 0.021839289 0.037826758 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043678578 RMS 0.021839289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043678578 RMS 0.028594341 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= -4.20D-02 DEPred=-4.13D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37697 R2 0.00733 0.37697 R3 0.00733 0.00733 0.37697 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 0.01163 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.25000 0.25000 0.36964 0.36964 Eigenvalues --- 0.39162 RFO step: Lambda= 0.00000000D+00 EMin= 1.16274561D-02 Quartic linear search produced a step of 0.44247. Iteration 1 RMS(Cart)= 0.05017133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58580 -0.04368 -0.07664 0.00000 -0.07664 2.50916 R2 2.58580 -0.04368 -0.07664 0.00000 -0.07664 2.50916 R3 2.58580 -0.04368 -0.07664 0.00000 -0.07664 2.50916 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 0.043679 0.000450 NO RMS Force 0.028594 0.000300 NO Maximum Displacement 0.076638 0.001800 NO RMS Displacement 0.050171 0.001200 NO Predicted change in Energy=-6.592075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.556904 1.661608 0.000000 2 9 0 1.893010 2.811507 0.000000 3 9 0 3.884693 1.661608 0.000000 4 9 0 1.893010 0.511710 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.327789 0.000000 3 F 1.327789 2.299798 0.000000 4 F 1.327789 2.299798 2.299798 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.327789 0.000000 3 9 0 -1.149899 -0.663894 0.000000 4 9 0 1.149899 -0.663894 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0589086 10.0589086 5.0294543 Standard basis: 3-21G (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 109.7165716162 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.19D-01 NBF= 17 2 11 6 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 11 6 Initial guess from the checkpoint file: "bf3.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) (?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) (?B) (?B) (?B) ExpMin= 1.24D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=1053079. 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(RHF) = -321.465843210 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0045 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 9 -0.000422135 0.000731159 0.000000000 3 9 0.000844270 0.000000000 0.000000000 4 9 -0.000422135 -0.000731159 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844270 RMS 0.000422135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844270 RMS 0.000552705 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= -5.13D-03 DEPred=-6.59D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9822D-01 Trust test= 7.78D-01 RLast= 1.33D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44008 R2 0.07044 0.44008 R3 0.07044 0.07044 0.44008 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 0.01163 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.25000 0.25000 0.36964 0.36964 Eigenvalues --- 0.58095 RFO step: Lambda= 0.00000000D+00 EMin= 1.16274561D-02 Quartic linear search produced a step of -0.01694. Iteration 1 RMS(Cart)= 0.00084984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50916 0.00084 0.00130 0.00000 0.00130 2.51046 R2 2.50916 0.00084 0.00130 0.00000 0.00130 2.51046 R3 2.50916 0.00084 0.00130 0.00000 0.00130 2.51046 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 0.000844 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-1.819450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.556904 1.661608 0.000000 2 9 0 1.892666 2.812102 0.000000 3 9 0 3.885380 1.661608 0.000000 4 9 0 1.892666 0.511115 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.328476 0.000000 3 F 1.328476 2.300987 0.000000 4 F 1.328476 2.300987 2.300987 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.328476 0.000000 3 9 0 -1.150494 -0.664238 0.000000 4 9 0 1.150494 -0.664238 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0485084 10.0485084 5.0242542 Standard basis: 3-21G (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 36 basis functions, 60 primitive gaussians, 36 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 109.6598371238 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T EigKep= 1.19D-01 NBF= 17 2 11 6 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 11 6 Initial guess from the checkpoint file: "bf3.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) (?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) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=1053079. 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(RHF) = -321.465844851 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0046 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 9 0.000000583 -0.000001010 0.000000000 3 9 -0.000001166 0.000000000 0.000000000 4 9 0.000000583 0.000001010 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001166 RMS 0.000000763 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.64D-06 DEPred=-1.82D-06 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-03 DXNew= 8.4853D-01 6.7454D-03 Trust test= 9.02D-01 RLast= 2.25D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46351 R2 0.09387 0.46351 R3 0.09387 0.09387 0.46351 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 0.01163 ITU= 1 1 1 0 Eigenvalues --- 0.01163 0.25000 0.25000 0.36964 0.36964 Eigenvalues --- 0.65126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99862 0.00138 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51046 0.00000 0.00000 0.00000 0.00000 2.51045 R2 2.51046 0.00000 0.00000 0.00000 0.00000 2.51045 R3 2.51046 0.00000 0.00000 0.00000 0.00000 2.51045 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 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.130016D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3285 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3285 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3285 -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 2.556904 1.661608 0.000000 2 9 0 1.892666 2.812102 0.000000 3 9 0 3.885380 1.661608 0.000000 4 9 0 1.892666 0.511115 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.328476 0.000000 3 F 1.328476 2.300987 0.000000 4 F 1.328476 2.300987 2.300987 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.328476 0.000000 3 9 0 -1.150494 -0.664238 0.000000 4 9 0 1.150494 -0.664238 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0485084 10.0485084 5.0242542 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (A2") (?A) (?A) (E") (E") (?B) Virtual (A2") (?B) (?A) (?A) (A2") (?A) (?A) (?B) (E") (E") (?A) (?A) (?B) (?B) (A2") (?A) (?A) (?A) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -26.21544 -26.21529 -26.21529 -7.78042 -1.67617 Alpha occ. eigenvalues -- -1.62966 -1.62966 -0.83221 -0.78740 -0.78740 Alpha occ. eigenvalues -- -0.75061 -0.67358 -0.67358 -0.66563 -0.66563 Alpha occ. eigenvalues -- -0.64726 Alpha virt. eigenvalues -- 0.17822 0.25826 0.41500 0.41500 0.55263 Alpha virt. eigenvalues -- 0.77883 0.77883 0.89706 2.17103 2.17103 Alpha virt. eigenvalues -- 2.28091 2.28091 2.29368 2.37982 2.42509 Alpha virt. eigenvalues -- 2.45291 2.45291 4.00736 4.00736 4.04075 Condensed to atoms (all electrons): 1 2 3 4 1 B 2.891096 0.310835 0.310835 0.310835 2 F 0.310835 9.106203 -0.012453 -0.012453 3 F 0.310835 -0.012453 9.106203 -0.012453 4 F 0.310835 -0.012453 -0.012453 9.106203 Mulliken charges: 1 1 B 1.176399 2 F -0.392133 3 F -0.392133 4 F -0.392133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 1.176399 2 F -0.392133 3 F -0.392133 4 F -0.392133 Electronic spatial extent (au): = 216.4398 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= -22.6718 YY= -22.6718 ZZ= -16.8985 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9244 YY= -1.9244 ZZ= 3.8489 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.1780 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.1780 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1878 YYYY= -91.1878 ZZZZ= -9.5914 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.3959 XXZZ= -15.8874 YYZZ= -15.8874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.096598371238D+02 E-N=-9.865705286632D+02 KE= 3.200096466374D+02 Symmetry A1 KE= 2.020339066292D+02 Symmetry A2 KE= 6.352327204403D+00 Symmetry B1 KE= 1.001369359764D+02 Symmetry B2 KE= 1.148647682731D+01 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\B1F3\FREDZIEGLER\17-Nov-2016\0\\# opt hf/3-21g geom=connectivity\\bf3\\0,1\B,2.55690431,1.66160847,0.\F, 1.8926664552,2.8121021823,0.\F,3.8853800192,1.6616084702,0.\F,1.892666 4556,0.5111147574,0.\\Version=EM64M-G09RevD.01\HF=-321.4658449\RMSD=3. 056e-09\RMSF=5.829e-07\Dipole=0.,0.,0.\Quadrupole=-1.4307663,-1.430766 3,2.8615325,0.,0.,0.\PG=D03H [O(B1),3C2(F1)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 14:26:50 2016.