Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/30849/Gau-8624.inp" -scrdir="/scratch/webmo-13362/30849/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8625. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Oct-2016 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=1,11=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=1,11=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; -- HF -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H F 1 B1 Variables: B1 1.04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.04 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 1 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.040000 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.936000 2 9 0 0.000000 0.000000 0.104000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 488.2176690 488.2176690 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.5794181513 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 17 RedAO= T EigKep= 2.76D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=891920. 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) = -100.411128346 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.66670 -1.13899 -0.49687 -0.36807 -0.36807 Alpha virt. eigenvalues -- 0.02268 0.72500 1.07900 1.18390 1.18390 Alpha virt. eigenvalues -- 1.43200 1.82052 1.82052 1.87877 1.87877 Alpha virt. eigenvalues -- 2.41355 3.61899 Condensed to atoms (all electrons): 1 2 1 H 0.365978 0.187072 2 F 0.187072 9.259879 Mulliken charges: 1 1 H 0.446950 2 F -0.446950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F 0.000000 Electronic spatial extent (au): = 13.9856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9747 Tot= 1.9747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4857 YY= -5.4857 ZZ= -3.1642 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7738 YY= -0.7738 ZZ= 1.5477 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0011 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0665 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0665 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.0164 YYYY= -3.0164 ZZZZ= -3.2366 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0055 XXZZ= -1.3835 YYZZ= -1.3835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.579418151260D+00 E-N=-2.493070283994D+02 KE= 9.966770738752D+01 Symmetry A1 KE= 8.686648806949D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 6.400609659012D+00 Symmetry B2 KE= 6.400609659012D+00 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 1 0.000000000 0.000000000 0.079658278 2 9 0.000000000 0.000000000 -0.079658278 ------------------------------------------------------------------- Cartesian Forces: Max 0.079658278 RMS 0.045990728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079658278 RMS 0.079658278 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 R1 0.41294 ITU= 0 Eigenvalues --- 0.41294 RFO step: Lambda=-1.48334997D-02 EMin= 4.12944260D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13167330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96532 -0.07966 0.00000 -0.18621 -0.18621 1.77910 Item Value Threshold Converged? Maximum Force 0.079658 0.000450 NO RMS Force 0.079658 0.000300 NO Maximum Displacement 0.093107 0.001800 NO RMS Displacement 0.131673 0.001200 NO Predicted change in Energy=-7.673931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.049270 2 9 0 0.000000 0.000000 0.990730 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.847314 2 9 0 0.000000 0.000000 0.094146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 595.7673449 595.7673449 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.0587346816 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 17 RedAO= T EigKep= 2.51D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/30849/Gau-8625.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=891920. 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) = -100.420112991 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0060 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 1 0.000000000 0.000000000 0.008058041 2 9 0.000000000 0.000000000 -0.008058041 ------------------------------------------------------------------- Cartesian Forces: Max 0.008058041 RMS 0.004652312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008058041 RMS 0.008058041 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= -8.98D-03 DEPred=-7.67D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D-01 5.5864D-01 Trust test= 1.17D+00 RLast= 1.86D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.38450 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.38450 RFO step: Lambda= 0.00000000D+00 EMin= 3.84504786D-01 Quartic linear search produced a step of 0.07895. Iteration 1 RMS(Cart)= 0.01039544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.77910 -0.00806 -0.01470 0.00000 -0.01470 1.76440 Item Value Threshold Converged? Maximum Force 0.008058 0.000450 NO RMS Force 0.008058 0.000300 NO Maximum Displacement 0.007351 0.001800 NO RMS Displacement 0.010395 0.001200 NO Predicted change in Energy=-7.691267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.053160 2 9 0 0.000000 0.000000 0.986840 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.840312 2 9 0 0.000000 0.000000 0.093368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 605.7368378 605.7368378 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1008851805 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 17 RedAO= T EigKep= 2.48D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/30849/Gau-8625.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=891920. 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) = -100.420171822 A.U. after 7 cycles NFock= 7 Conv=0.31D-09 -V/T= 2.0059 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 1 0.000000000 0.000000000 -0.000130685 2 9 0.000000000 0.000000000 0.000130685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130685 RMS 0.000075451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130685 RMS 0.000130685 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 2 3 DE= -5.88D-05 DEPred=-7.69D-05 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.4853D-01 4.4104D-02 Trust test= 7.65D-01 RLast= 1.47D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.55700 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.55700 RFO step: Lambda= 0.00000000D+00 EMin= 5.57004319D-01 Quartic linear search produced a step of -0.01553. Iteration 1 RMS(Cart)= 0.00016145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76440 0.00013 0.00023 0.00000 0.00023 1.76463 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.531978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9337 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.053160 2 9 0 0.000000 0.000000 0.986840 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.840312 2 9 0 0.000000 0.000000 0.093368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 605.7368378 605.7368378 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.66351 -1.16754 -0.51915 -0.37625 -0.37625 Alpha virt. eigenvalues -- 0.06169 0.80723 1.09433 1.17890 1.17890 Alpha virt. eigenvalues -- 1.44775 1.80150 1.80150 1.87015 1.87015 Alpha virt. eigenvalues -- 2.60663 3.67017 Condensed to atoms (all electrons): 1 2 1 H 0.333707 0.201275 2 F 0.201275 9.263743 Mulliken charges: 1 1 H 0.465018 2 F -0.465018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F 0.000000 Electronic spatial extent (au): = 13.3769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8593 Tot= 1.8593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3998 YY= -5.3998 ZZ= -3.4243 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6585 YY= -0.6585 ZZ= 1.3171 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6621 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1238 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.9176 YYYY= -2.9176 ZZZZ= -3.0642 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9725 XXZZ= -1.2232 YYZZ= -1.2232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.100885180473D+00 E-N=-2.503814539700D+02 KE= 9.983377178187D+01 Symmetry A1 KE= 8.706152906451D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 6.386121358678D+00 Symmetry B2 KE= 6.386121358678D+00 B after Tr= 0.000000 0.000000 0.080366 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: H F,1,B1 Variables: B1=0.93368008 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\F1H1\BESSELMAN\14-Oct-2016\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\HF\\0,1\H,0.,0.,0.053 1599606\F,0.,0.,0.9868400394\\Version=EM64L-G09RevD.01\State=1-SG\HF=- 100.4201718\RMSD=3.060e-10\RMSF=7.545e-05\Dipole=0.,0.,-0.7315086\Quad rupole=-0.489599,-0.489599,0.9791981,0.,0.,0.\PG=C*V [C*(H1F1)]\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 14 10:10:31 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/30849/Gau-8625.chk" -- HF -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,0.,0.0531599606 F,0,0.,0.,0.9868400394 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9337 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.053160 2 9 0 0.000000 0.000000 0.986840 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -0.840312 2 9 0 0.000000 0.000000 0.093368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 605.7368378 605.7368378 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1008851805 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 17 RedAO= T EigKep= 2.48D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/30849/Gau-8625.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=891920. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -100.420171822 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=870879. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 6.67D-16 1.11D-08 XBig12= 2.00D+00 1.31D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 6.67D-16 1.11D-08 XBig12= 1.97D-01 2.29D-01. 6 vectors produced by pass 2 Test12= 6.67D-16 1.11D-08 XBig12= 1.18D-03 1.81D-02. 6 vectors produced by pass 3 Test12= 6.67D-16 1.11D-08 XBig12= 2.03D-07 2.93D-04. 4 vectors produced by pass 4 Test12= 6.67D-16 1.11D-08 XBig12= 7.60D-11 3.09D-06. 1 vectors produced by pass 5 Test12= 6.67D-16 1.11D-08 XBig12= 2.12D-14 6.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 29 with 6 vectors. Isotropic polarizability for W= 0.000000 2.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -24.66351 -1.16754 -0.51915 -0.37625 -0.37625 Alpha virt. eigenvalues -- 0.06169 0.80723 1.09433 1.17890 1.17890 Alpha virt. eigenvalues -- 1.44775 1.80150 1.80150 1.87015 1.87015 Alpha virt. eigenvalues -- 2.60663 3.67017 Condensed to atoms (all electrons): 1 2 1 H 0.333707 0.201275 2 F 0.201275 9.263743 Mulliken charges: 1 1 H 0.465018 2 F -0.465018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 F 0.000000 APT charges: 1 1 H 0.358751 2 F -0.358751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 F 0.000000 Electronic spatial extent (au): = 13.3769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8593 Tot= 1.8593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3998 YY= -5.3998 ZZ= -3.4243 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6585 YY= -0.6585 ZZ= 1.3171 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6621 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1238 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.9176 YYYY= -2.9176 ZZZZ= -3.0642 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9725 XXZZ= -1.2232 YYZZ= -1.2232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.100885180473D+00 E-N=-2.503814539700D+02 KE= 9.983377178187D+01 Symmetry A1 KE= 8.706152906451D+01 Symmetry A2 KE= 2.751681265405D-51 Symmetry B1 KE= 6.386121358678D+00 Symmetry B2 KE= 6.386121358678D+00 Exact polarizability: 1.945 0.000 1.945 0.000 0.000 4.672 Approx polarizability: 2.180 0.000 2.180 0.000 0.000 5.980 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0021 0.0018 0.0018 11.6756 11.6756 3976.3911 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1058505 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 3976.3911 Red. masses -- 1.0583 Frc consts -- 9.8592 IR Inten -- 62.1925 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 9 0.00 0.00 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 20.00623 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 2.97941 2.97941 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 29.07075 Rotational constant (GHZ): 605.736838 Zero-point vibrational energy 23784.1 (Joules/Mol) 5.68454 (Kcal/Mol) Vibrational temperatures: 5721.13 (Kelvin) Zero-point correction= 0.009059 (Hartree/Particle) Thermal correction to Energy= 0.011419 Thermal correction to Enthalpy= 0.012364 Thermal correction to Gibbs Free Energy= -0.007371 Sum of electronic and zero-point Energies= -100.411113 Sum of electronic and thermal Energies= -100.408752 Sum of electronic and thermal Enthalpies= -100.407808 Sum of electronic and thermal Free Energies= -100.427543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.166 4.968 41.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.922 Rotational 0.592 1.987 6.613 Vibrational 5.685 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.245693D+04 3.390392 7.806667 Total V=0 0.360729D+08 7.557182 17.401054 Vib (Bot) 0.681100D-04 -4.166789 -9.594387 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.351725D+07 6.546203 15.073190 Rotational 0.102560D+02 1.010979 2.327864 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000130685 2 9 0.000000000 0.000000000 0.000130685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130685 RMS 0.000075451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130685 RMS 0.000130685 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.57267 ITU= 0 Eigenvalues --- 0.57267 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.76440 0.00013 0.00000 0.00023 0.00023 1.76463 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.491137D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9337 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-31G(d)\F1H1\BESSELMAN\14-Oct-2016\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\HF\\0,1\H,0.,0.,0.0531599606\F,0.,0.,0.9868400394\\Version=EM64L-G0 9RevD.01\State=1-SG\HF=-100.4201718\RMSD=0.000e+00\RMSF=7.545e-05\Zero Point=0.0090589\Thermal=0.0114194\Dipole=0.,0.,-0.7315086\DipoleDeriv= 0.4145788,0.,0.,0.,0.4145788,0.,0.,0.,0.2470939,-0.4145788,0.,0.,0.,-0 .4145788,0.,0.,0.,-0.2470939\Polar=1.9450469,0.,1.9450469,0.,0.,4.6719 571\PG=C*V [C*(H1F1)]\NImag=0\\0.00000494,0.,0.00000494,0.,0.,0.572672 93,-0.00000494,0.,0.,0.00000494,0.,-0.00000494,0.,0.,0.00000494,0.,0., -0.57267293,0.,0.,0.57267293\\0.,0.,0.00013069,0.,0.,-0.00013069\\\@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 14 10:10:33 2016.