Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09
 Initial command:
 /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254199/Gau-8413.inp" -scrdir="/scratch/webmo-13362/254199/"
 Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID=      8414.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                12-Apr-2018 
 ******************************************
 %NProcShared=12
 Will use up to   12 processors via shared memory.
 --------------------------------------------
 #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;
 ---
 BF3
 ---
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 B
 F                    1    B1
 F                    1    B2       2    A1
 F                    1    B3       2    A2       3    D1       0
       Variables:
  B1                    1.52                     
  B2                    1.52                     
  B3                    1.52                     
  A1                  120.                       
  A2                  120.                       
  D1                  180.                       
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.52           estimate D2E/DX2                !
 ! R2    R(1,3)                  1.52           estimate D2E/DX2                !
 ! R3    R(1,4)                  1.52           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          9           0        0.000000    0.000000    1.520000
      3          9           0        1.316359    0.000000   -0.760000
      4          9           0       -1.316359    0.000000   -0.760000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  B    0.000000
     2  F    1.520000   0.000000
     3  F    1.520000   2.632717   0.000000
     4  F    1.520000   2.632717   2.632717   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    1.520000    0.000000
      3          9           0        1.316359   -0.760000    0.000000
      4          9           0       -1.316359   -0.760000    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      7.6757648      7.6757648      3.8378824
 Standard basis: 6-31G(d) (6D, 7F)
 There are    27 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    17 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    27 symmetry adapted basis functions of A1  symmetry.
 There are     6 symmetry adapted basis functions of A2  symmetry.
 There are    17 symmetry adapted basis functions of B1  symmetry.
 There are    10 symmetry adapted basis functions of B2  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy        95.8423880855 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    60 RedAO= T EigKep=  7.17D-03  NBF=    27     6    17    10
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    27     6    17    10
 ExpMin= 1.27D-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  (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E')
                 (E') (A2") (E') (E') (E") (E") (A2')
       Virtual   (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E')
                 (E') (E") (E") (A1') (A2') (E') (E') (E") (E")
                 (A2") (A1') (E') (E') (E') (E') (A1') (A2') (E")
                 (E") (A1") (E') (E') (A1') (A2") (E") (E") (E')
                 (E') (E') (E') (A1') (A1') (E') (E') (A1')
 The electronic state of the initial guess is 1-A1'.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2592637.
 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) =  -324.468352162     A.U. after   10 cycles
            NFock= 10  Conv=0.30D-08     -V/T= 2.0101

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E')
                 (E') (A2") (E') (E') (E") (E") (A2')
       Virtual   (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E")
                 (E") (E') (E') (A1') (A2') (E") (E") (E') (E')
                 (A2") (A1') (E') (E') (E') (E') (A1') (A2') (E")
                 (E") (A1") (E') (E') (A1') (A2") (E") (E") (E')
                 (E') (E') (E') (A1') (A1') (E') (E') (A1')
 The electronic state is 1-A1'.
 Alpha  occ. eigenvalues --  -24.73777 -24.73777 -24.73777  -7.00279  -1.20727
 Alpha  occ. eigenvalues --   -1.18798  -1.18798  -0.58201  -0.52079  -0.52079
 Alpha  occ. eigenvalues --   -0.47587  -0.43844  -0.43844  -0.43120  -0.43120
 Alpha  occ. eigenvalues --   -0.41556
 Alpha virt. eigenvalues --   -0.05593  -0.01867   0.15014   0.15014   0.36307
 Alpha virt. eigenvalues --    0.38620   0.38620   0.41513   1.01440   1.01440
 Alpha virt. eigenvalues --    1.03048   1.03048   1.07165   1.24225   1.28965
 Alpha virt. eigenvalues --    1.28965   1.30021   1.30021   1.33672   1.34839
 Alpha virt. eigenvalues --    1.39088   1.39088   1.73260   1.73260   1.74953
 Alpha virt. eigenvalues --    1.80028   1.80939   1.80939   1.81722   1.82455
 Alpha virt. eigenvalues --    1.82455   1.87573   1.95117   2.21882   2.21882
 Alpha virt. eigenvalues --    2.34836   2.34836   2.77272   2.77272   2.77275
 Alpha virt. eigenvalues --    3.57123   4.11688   4.11688   4.12628
          Condensed to atoms (all electrons):
               1          2          3          4
     1  B    3.197699   0.309063   0.309063   0.309063
     2  F    0.309063   9.001909  -0.009634  -0.009634
     3  F    0.309063  -0.009634   9.001909  -0.009634
     4  F    0.309063  -0.009634  -0.009634   9.001909
 Mulliken charges:
               1
     1  B    0.875111
     2  F   -0.291704
     3  F   -0.291704
     4  F   -0.291704
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  B    0.875111
     2  F   -0.291704
     3  F   -0.291704
     4  F   -0.291704
 Electronic spatial extent (au):  <R**2>=            269.2126
 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=            -22.2956   YY=            -22.2956   ZZ=            -17.8813
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.4714   YY=             -1.4714   ZZ=              2.9428
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -1.8571  ZZZ=              0.0000  XYY=              0.0000
  XXY=              1.8571  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -113.7023 YYYY=           -113.7023 ZZZZ=            -11.4512 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -37.9008 XXZZ=            -20.5657 YYZZ=            -20.5657
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.584238808550D+01 E-N=-9.632603146594D+02  KE= 3.212216306996D+02
 Symmetry A1   KE= 2.024775689023D+02
 Symmetry A2   KE= 6.448957175250D+00
 Symmetry B1   KE= 1.005957935088D+02
 Symmetry B2   KE= 1.169931111320D+01
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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           0.000000000    0.000000000   -0.121206290
      3        9          -0.104967727    0.000000000    0.060603145
      4        9           0.104967727    0.000000000    0.060603145
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.121206290 RMS     0.060603145

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.121206290 RMS     0.079348143
 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           0.30367
           R2           0.00000   0.30367
           R3           0.00000   0.00000   0.30367
           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   0.00369
 ITU=  0
     Eigenvalues ---    0.00369   0.25000   0.25000   0.30367   0.30367
     Eigenvalues ---    0.30367
 RFO step:  Lambda=-1.07254228D-01 EMin= 3.69060638D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.587
 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 5.14D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87238  -0.12121   0.00000  -0.17321  -0.17321   2.69918
    R2        2.87238  -0.12121   0.00000  -0.17321  -0.17321   2.69918
    R3        2.87238  -0.12121   0.00000  -0.17321  -0.17321   2.69918
    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            0.121206     0.000450     NO 
 RMS     Force            0.079348     0.000300     NO 
 Maximum Displacement     0.173205     0.001800     NO 
 RMS     Displacement     0.113389     0.001200     NO 
 Predicted change in Energy=-4.931568D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input 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    0.000000    1.428344
      3          9           0        1.236982    0.000000   -0.714172
      4          9           0       -1.236982    0.000000   -0.714172
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  B    0.000000
     2  F    1.428344   0.000000
     3  F    1.428344   2.473964   0.000000
     4  F    1.428344   2.473964   2.473964   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    1.428344    0.000000
      3          9           0        1.236982   -0.714172    0.000000
      4          9           0       -1.236982   -0.714172    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      8.6924723      8.6924723      4.3462362
 Standard basis: 6-31G(d) (6D, 7F)
 There are    27 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    17 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    27 symmetry adapted basis functions of A1  symmetry.
 There are     6 symmetry adapted basis functions of A2  symmetry.
 There are    17 symmetry adapted basis functions of B1  symmetry.
 There are    10 symmetry adapted basis functions of B2  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       101.9925510702 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    60 RedAO= T EigKep=  6.16D-03  NBF=    27     6    17    10
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    27     6    17    10
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254199/Gau-8414.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  (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E')
                 (E') (A2") (E') (E') (E") (E") (A2')
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B)
                 (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B)
 ExpMin= 1.27D-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=2592637.
 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) =  -324.523191118     A.U. after   10 cycles
            NFock= 10  Conv=0.35D-08     -V/T= 2.0091
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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           0.000000000    0.000000000   -0.085810958
      3        9          -0.074314469    0.000000000    0.042905479
      4        9           0.074314469    0.000000000    0.042905479
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.085810958 RMS     0.042905479

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.085810958 RMS     0.056176458
 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= -5.48D-02 DEPred=-4.93D-02 R= 1.11D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.27056
           R2          -0.03310   0.27056
           R3          -0.03310  -0.03310   0.27056
           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   0.00369
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00369   0.20436   0.25000   0.25000   0.30367
     Eigenvalues ---    0.30367
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.69060638D-03
 Quartic linear search produced a step of  1.25429.
 Iteration  1 RMS(Cart)=  0.13093073 RMS(Int)=  0.01129212
 Iteration  2 RMS(Cart)=  0.01129212 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.15D-11 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.69918  -0.08581  -0.21725   0.00000  -0.21725   2.48193
    R2        2.69918  -0.08581  -0.21725   0.00000  -0.21725   2.48193
    R3        2.69918  -0.08581  -0.21725   0.00000  -0.21725   2.48193
    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            0.085811     0.000450     NO 
 RMS     Force            0.056176     0.000300     NO 
 Maximum Displacement     0.217249     0.001800     NO 
 RMS     Displacement     0.142223     0.001200     NO 
 Predicted change in Energy=-4.145958D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input 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    0.000000    1.313381
      3          9           0        1.137421    0.000000   -0.656690
      4          9           0       -1.137421    0.000000   -0.656690
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  B    0.000000
     2  F    1.313381   0.000000
     3  F    1.313381   2.274842   0.000000
     4  F    1.313381   2.274842   2.274842   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    1.313381    0.000000
      3          9           0        1.137421   -0.656690    0.000000
      4          9           0       -1.137421   -0.656690    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     10.2808173     10.2808173      5.1404087
 Standard basis: 6-31G(d) (6D, 7F)
 There are    27 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    17 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    27 symmetry adapted basis functions of A1  symmetry.
 There are     6 symmetry adapted basis functions of A2  symmetry.
 There are    17 symmetry adapted basis functions of B1  symmetry.
 There are    10 symmetry adapted basis functions of B2  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       110.9201933410 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    60 RedAO= T EigKep=  5.10D-03  NBF=    27     6    17    10
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    27     6    17    10
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254199/Gau-8414.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  (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E')
                 (E') (A2") (E') (E') (E") (E") (A2')
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B)
                 (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B)
 ExpMin= 1.27D-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=2592637.
 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) =  -324.553163632     A.U. after   10 cycles
            NFock= 10  Conv=0.21D-08     -V/T= 2.0069
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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           0.000000000    0.000000000    0.004742328
      3        9           0.004106976    0.000000000   -0.002371164
      4        9          -0.004106976    0.000000000   -0.002371164
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004742328 RMS     0.002371164

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004742328 RMS     0.003104582
 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 -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -3.00D-02 DEPred=-4.15D-02 R= 7.23D-01
 TightC=F SS=  1.41D+00  RLast= 3.76D-01 DXNew= 8.4853D-01 1.1289D+00
 Trust test= 7.23D-01 RLast= 3.76D-01 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.34138
           R2           0.03772   0.34138
           R3           0.03772   0.03772   0.34138
           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   0.00369
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00369   0.25000   0.25000   0.30367   0.30367
     Eigenvalues ---    0.41682
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.69060638D-03
 Quartic linear search produced a step of -0.03831.
 Iteration  1 RMS(Cart)=  0.00544843 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.79D-13 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.48193   0.00474   0.00832   0.00000   0.00832   2.49025
    R2        2.48193   0.00474   0.00832   0.00000   0.00832   2.49025
    R3        2.48193   0.00474   0.00832   0.00000   0.00832   2.49025
    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            0.004742     0.000450     NO 
 RMS     Force            0.003105     0.000300     NO 
 Maximum Displacement     0.008323     0.001800     NO 
 RMS     Displacement     0.005448     0.001200     NO 
 Predicted change in Energy=-7.509881D-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          9           0        0.000000    0.000000    1.317785
      3          9           0        1.141235    0.000000   -0.658892
      4          9           0       -1.141235    0.000000   -0.658892
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  B    0.000000
     2  F    1.317785   0.000000
     3  F    1.317785   2.282470   0.000000
     4  F    1.317785   2.282470   2.282470   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    1.317785    0.000000
      3          9           0        1.141235   -0.658892    0.000000
      4          9           0       -1.141235   -0.658892    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     10.2122135     10.2122135      5.1061068
 Standard basis: 6-31G(d) (6D, 7F)
 There are    27 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    17 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    27 symmetry adapted basis functions of A1  symmetry.
 There are     6 symmetry adapted basis functions of A2  symmetry.
 There are    17 symmetry adapted basis functions of B1  symmetry.
 There are    10 symmetry adapted basis functions of B2  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       110.5494892626 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    60 RedAO= T EigKep=  5.14D-03  NBF=    27     6    17    10
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    27     6    17    10
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254199/Gau-8414.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') (E') (E') (A1') (A1') (E') (E') (A1') (E')
                 (E') (A2") (E') (E') (E") (E") (A2')
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B)
                 (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B)
                 (?B) (?B) (?B) (?B)
 Keep R1 ints in memory in symmetry-blocked form, NReq=2592637.
 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) =  -324.553221908     A.U. after    7 cycles
            NFock=  7  Conv=0.88D-09     -V/T= 2.0070
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 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           0.000000000    0.000000000   -0.000052903
      3        9          -0.000045815    0.000000000    0.000026452
      4        9           0.000045815    0.000000000    0.000026452
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000052903 RMS     0.000026452

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000052903 RMS     0.000034633
 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
 Update second derivatives using D2CorX and points    2    3    4
 DE= -5.83D-05 DEPred=-7.51D-05 R= 7.76D-01
 TightC=F SS=  1.41D+00  RLast= 1.44D-02 DXNew= 1.4270D+00 4.3246D-02
 Trust test= 7.76D-01 RLast= 1.44D-02 DXMaxT set to 8.49D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.39450
           R2           0.09083   0.39450
           R3           0.09083   0.09083   0.39450
           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   0.00369
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00369   0.25000   0.25000   0.30367   0.30367
     Eigenvalues ---    0.57617
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.69060638D-03
 Quartic linear search produced a step of -0.01118.
 Iteration  1 RMS(Cart)=  0.00006091 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.49D-14 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.49025  -0.00005  -0.00009   0.00000  -0.00009   2.49016
    R2        2.49025  -0.00005  -0.00009   0.00000  -0.00009   2.49016
    R3        2.49025  -0.00005  -0.00009   0.00000  -0.00009   2.49016
    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            0.000053     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.000093     0.001800     YES
 RMS     Displacement     0.000061     0.001200     YES
 Predicted change in Energy=-7.284934D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3178         -DE/DX =   -0.0001              !
 ! R2    R(1,3)                  1.3178         -DE/DX =   -0.0001              !
 ! R3    R(1,4)                  1.3178         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              120.0            -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              120.0            -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              120.0            -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)            180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          5           0        0.000000    0.000000    0.000000
      2          9           0        0.000000    0.000000    1.317785
      3          9           0        1.141235    0.000000   -0.658892
      4          9           0       -1.141235    0.000000   -0.658892
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  B    0.000000
     2  F    1.317785   0.000000
     3  F    1.317785   2.282470   0.000000
     4  F    1.317785   2.282470   2.282470   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    1.317785    0.000000
      3          9           0        1.141235   -0.658892    0.000000
      4          9           0       -1.141235   -0.658892    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     10.2122135     10.2122135      5.1061068

 **********************************************************************

            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') (A1') (E") (E") (E") (E") (A2') (E') (E')
                 (A2") (A1') (E') (E') (A1') (E') (E') (E") (E")
                 (A1") (E') (E') (A2') (A1') (A2") (E") (E") (E')
                 (E') (E') (E') (A1') (A1') (A1') (E') (E')
 The electronic state is 1-A1'.
 Alpha  occ. eigenvalues --  -24.73011 -24.73011 -24.73011  -6.91297  -1.26191
 Alpha  occ. eigenvalues --   -1.22376  -1.22376  -0.59711  -0.55890  -0.55890
 Alpha  occ. eigenvalues --   -0.52067  -0.45538  -0.45538  -0.44515  -0.44515
 Alpha  occ. eigenvalues --   -0.41408
 Alpha virt. eigenvalues --    0.03592   0.09056   0.25016   0.25016   0.36101
 Alpha virt. eigenvalues --    0.50321   0.50321   0.52937   1.05729   1.05729
 Alpha virt. eigenvalues --    1.06505   1.10279   1.10279   1.27165   1.27165
 Alpha virt. eigenvalues --    1.30148   1.30191   1.30191   1.38243   1.39187
 Alpha virt. eigenvalues --    1.58446   1.58446   1.76890   1.79050   1.79050
 Alpha virt. eigenvalues --    1.79485   1.79485   1.81549   1.86920   1.86920
 Alpha virt. eigenvalues --    1.93036   2.00972   2.12092   2.48141   2.48141
 Alpha virt. eigenvalues --    2.83773   2.83773   3.06016   3.06016   3.34412
 Alpha virt. eigenvalues --    3.52138   4.42658   4.44437   4.44437
          Condensed to atoms (all electrons):
               1          2          3          4
     1  B    3.127899   0.408643   0.408643   0.408643
     2  F    0.408643   8.847678  -0.020465  -0.020465
     3  F    0.408643  -0.020465   8.847678  -0.020465
     4  F    0.408643  -0.020465  -0.020465   8.847678
 Mulliken charges:
               1
     1  B    0.646172
     2  F   -0.215391
     3  F   -0.215391
     4  F   -0.215391
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  B    0.646172
     2  F   -0.215391
     3  F   -0.215391
     4  F   -0.215391
 Electronic spatial extent (au):  <R**2>=            211.5107
 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=            -20.9453   YY=            -20.9453   ZZ=            -17.3906
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.1849   YY=             -1.1849   ZZ=              2.3698
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -1.2985  ZZZ=              0.0000  XYY=              0.0000
  XXY=              1.2985  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -86.8054 YYYY=            -86.8054 ZZZZ=            -10.7028 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -28.9351 XXZZ=            -16.0357 YYZZ=            -16.0357
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 1.105494892626D+02 E-N=-9.933657790525D+02  KE= 3.223069865080D+02
 Symmetry A1   KE= 2.032610054791D+02
 Symmetry A2   KE= 6.484908278750D+00
 Symmetry B1   KE= 1.010764907200D+02
 Symmetry B2   KE= 1.148458203021D+01
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Final structure in terms of initial Z-matrix:
 B
 F,1,B1
 F,1,B2,2,A1
 F,1,B3,2,A2,3,D1,0
      Variables:
 B1=1.31778474
 B2=1.31778474
 B3=1.31778474
 A1=120.
 A2=120.
 D1=180.
 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\B1F3\BESSELMAN\12-Apr-2018\0
 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\BF3\\0,1\B,0.,0.,0.\F,
 0.,0.,1.3177847393\F,1.141235061,0.,-0.6588923697\F,-1.141235061,0.,-0
 .6588923697\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-324.5532219\RMSD
 =8.820e-10\RMSF=2.645e-05\Dipole=0.,0.,0.\Quadrupole=-0.8809488,1.7618
 976,-0.8809488,0.,0.,0.\PG=D03H [O(B1),3C2(F1)]\\@


 COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP.
 Job cpu time:       0 days  0 hours  0 minutes 50.1 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Apr 12 16:55:08 2018.
 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-13362/254199/Gau-8414.chk"
 ---
 BF3
 ---
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 B,0,0.,0.,0.
 F,0,0.,0.,1.3177847393
 F,0,1.141235061,0.,-0.6588923697
 F,0,-1.141235061,0.,-0.6588923697
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3178         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.3178         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.3178         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              120.0            calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              120.0            calculate D2E/DX2 analytically  !
 ! A3    A(3,1,4)              120.0            calculate D2E/DX2 analytically  !
 ! D1    D(2,1,4,3)            180.0            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          5           0        0.000000    0.000000    0.000000
      2          9           0        0.000000    0.000000    1.317785
      3          9           0        1.141235    0.000000   -0.658892
      4          9           0       -1.141235    0.000000   -0.658892
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  B    0.000000
     2  F    1.317785   0.000000
     3  F    1.317785   2.282470   0.000000
     4  F    1.317785   2.282470   2.282470   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    1.317785    0.000000
      3          9           0        1.141235   -0.658892    0.000000
      4          9           0       -1.141235   -0.658892    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     10.2122135     10.2122135      5.1061068
 Standard basis: 6-31G(d) (6D, 7F)
 There are    27 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     6 symmetry adapted cartesian basis functions of A2  symmetry.
 There are    17 symmetry adapted cartesian basis functions of B1  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    27 symmetry adapted basis functions of A1  symmetry.
 There are     6 symmetry adapted basis functions of A2  symmetry.
 There are    17 symmetry adapted basis functions of B1  symmetry.
 There are    10 symmetry adapted basis functions of B2  symmetry.
    60 basis functions,   112 primitive gaussians,    60 cartesian basis functions
    16 alpha electrons       16 beta electrons
       nuclear repulsion energy       110.5494892626 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.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    60 RedAO= T EigKep=  5.14D-03  NBF=    27     6    17    10
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    27     6    17    10
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254199/Gau-8414.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') (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') (A1') (E") (E") (E") (E") (A2') (E') (E')
                 (A2") (A1') (E') (E') (A1') (E') (E') (E") (E")
                 (A1") (E') (E') (A2') (A1') (A2") (E") (E") (E')
                 (E') (E') (E') (A1') (A1') (A1') (E') (E')
 Keep R1 ints in memory in symmetry-blocked form, NReq=2592637.
 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) =  -324.553221908     A.U. after    1 cycles
            NFock=  1  Conv=0.13D-09     -V/T= 2.0070
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    60
 NBasis=    60 NAE=    16 NBE=    16 NFC=     0 NFV=     0
 NROrb=     60 NOA=    16 NOB=    16 NVA=    44 NVB=    44
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     5 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=1111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2562141.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 7.82D-15 1.11D-08 XBig12= 5.59D+00 1.54D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 7.82D-15 1.11D-08 XBig12= 1.03D+00 3.61D-01.
      9 vectors produced by pass  2 Test12= 7.82D-15 1.11D-08 XBig12= 1.51D-02 3.65D-02.
      9 vectors produced by pass  3 Test12= 7.82D-15 1.11D-08 XBig12= 3.92D-04 8.07D-03.
      9 vectors produced by pass  4 Test12= 7.82D-15 1.11D-08 XBig12= 8.37D-07 3.04D-04.
      8 vectors produced by pass  5 Test12= 7.82D-15 1.11D-08 XBig12= 1.66D-09 1.04D-05.
      3 vectors produced by pass  6 Test12= 7.82D-15 1.11D-08 XBig12= 3.67D-12 5.84D-07.
      1 vectors produced by pass  7 Test12= 7.82D-15 1.11D-08 XBig12= 9.39D-15 4.75D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16
 Solved reduced A of dimension    57 with     9 vectors.
 Isotropic polarizability for W=    0.000000       11.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E')
                 (E') (A2") (E') (E') (E") (E") (A2')
       Virtual   (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E')
                 (E') (A1') (E") (E") (E") (E") (A2') (E') (E')
                 (A2") (A1') (E') (E') (A1') (E') (E') (E") (E")
                 (A1") (E') (E') (A2') (A1') (A2") (E") (E") (E')
                 (E') (E') (E') (A1') (A1') (A1') (E') (E')
 The electronic state is 1-A1'.
 Alpha  occ. eigenvalues --  -24.73011 -24.73011 -24.73011  -6.91297  -1.26191
 Alpha  occ. eigenvalues --   -1.22376  -1.22376  -0.59711  -0.55890  -0.55890
 Alpha  occ. eigenvalues --   -0.52067  -0.45538  -0.45538  -0.44515  -0.44515
 Alpha  occ. eigenvalues --   -0.41408
 Alpha virt. eigenvalues --    0.03592   0.09056   0.25016   0.25016   0.36101
 Alpha virt. eigenvalues --    0.50321   0.50321   0.52937   1.05729   1.05729
 Alpha virt. eigenvalues --    1.06505   1.10279   1.10279   1.27165   1.27165
 Alpha virt. eigenvalues --    1.30148   1.30191   1.30191   1.38243   1.39187
 Alpha virt. eigenvalues --    1.58446   1.58446   1.76890   1.79050   1.79050
 Alpha virt. eigenvalues --    1.79485   1.79485   1.81549   1.86920   1.86920
 Alpha virt. eigenvalues --    1.93036   2.00972   2.12092   2.48141   2.48141
 Alpha virt. eigenvalues --    2.83773   2.83773   3.06016   3.06016   3.34412
 Alpha virt. eigenvalues --    3.52138   4.42658   4.44437   4.44437
          Condensed to atoms (all electrons):
               1          2          3          4
     1  B    3.127899   0.408643   0.408643   0.408643
     2  F    0.408643   8.847678  -0.020465  -0.020465
     3  F    0.408643  -0.020465   8.847678  -0.020465
     4  F    0.408643  -0.020465  -0.020465   8.847678
 Mulliken charges:
               1
     1  B    0.646172
     2  F   -0.215391
     3  F   -0.215391
     4  F   -0.215391
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  B    0.646172
     2  F   -0.215391
     3  F   -0.215391
     4  F   -0.215391
 APT charges:
               1
     1  B    1.570916
     2  F   -0.523624
     3  F   -0.523635
     4  F   -0.523635
 Sum of APT charges =   0.00002
 APT charges with hydrogens summed into heavy atoms:
               1
     1  B    1.570916
     2  F   -0.523624
     3  F   -0.523635
     4  F   -0.523635
 Electronic spatial extent (au):  <R**2>=            211.5107
 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=            -20.9453   YY=            -20.9453   ZZ=            -17.3906
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -1.1849   YY=             -1.1849   ZZ=              2.3698
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=             -1.2985  ZZZ=              0.0000  XYY=              0.0000
  XXY=              1.2985  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -86.8054 YYYY=            -86.8054 ZZZZ=            -10.7028 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=            -28.9351 XXZZ=            -16.0357 YYZZ=            -16.0357
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 1.105494892626D+02 E-N=-9.933657788536D+02  KE= 3.223069863898D+02
 Symmetry A1   KE= 2.032610054308D+02
 Symmetry A2   KE= 6.484908270205D+00
 Symmetry B1   KE= 1.010764906796D+02
 Symmetry B2   KE= 1.148458200912D+01
  Exact polarizability:  12.712   0.000  12.712   0.000   0.000   8.740
 Approx polarizability:  16.933   0.000  16.933   0.000   0.000  11.093
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 CoulSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Full mass-weighted force constant matrix:
 Low frequencies ---  -21.8863   -0.2017   -0.0068    0.0753    5.3319    5.3357
 Low frequencies ---  479.1446  479.1479  684.8513
 Diagonal vibrational polarizability:
        5.9048147       5.9032425       4.9304733
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     E'                     E'                     A2"
 Frequencies --    479.1446               479.1479               684.8513
 Red. masses --     17.9020                17.9019                11.8135
 Frc consts  --      2.4215                 2.4215                 3.2645
 IR Inten    --     10.7893                10.7935                85.9307
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   5     0.00   0.37   0.00    -0.37   0.00   0.00     0.00   0.00   0.95
     2   9     0.00   0.46   0.00     0.60   0.00   0.00     0.00   0.00  -0.18
     3   9    -0.46  -0.34   0.00    -0.19   0.46   0.00     0.00   0.00  -0.18
     4   9     0.46  -0.34   0.00    -0.19  -0.46   0.00     0.00   0.00  -0.18
                      4                      5                      6
                     A1'                    E'                     E'
 Frequencies --    889.2401              1489.3002              1489.3471
 Red. masses --     18.9984                12.2813                12.2813
 Frc consts  --      8.8513                16.0494                16.0504
 IR Inten    --      0.0000               382.3964               382.3305
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   5     0.00   0.00   0.00     0.92   0.00   0.00     0.00   0.92   0.00
     2   9     0.00   0.58   0.00    -0.03   0.00   0.00     0.00  -0.32   0.00
     3   9     0.50  -0.29   0.00    -0.25   0.13   0.00     0.13  -0.10   0.00
     4   9    -0.50  -0.29   0.00    -0.25  -0.13   0.00    -0.13  -0.10   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  5 and mass  11.00931
 Atom     2 has atomic number  9 and mass  18.99840
 Atom     3 has atomic number  9 and mass  18.99840
 Atom     4 has atomic number  9 and mass  18.99840
 Molecular mass:    68.00452 amu.
 Principal axes and moments of inertia in atomic units:
                                 1                 2                 3
     Eigenvalues --          176.723802        176.723802        353.447604
           X                   0.545457          0.838139          0.000000
           Y                   0.838139         -0.545457          0.000000
           Z                   0.000000          0.000000          1.000000
 This molecule is an oblate symmetric top.
 Rotational symmetry number  6.
 Rotational temperatures (Kelvin)      0.49011     0.49011     0.24505
 Rotational constants (GHZ):          10.21221    10.21221     5.10611
 Zero-point vibrational energy      32963.3 (Joules/Mol)
                                    7.87841 (Kcal/Mol)
 Warning -- explicit consideration of   2 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    689.38   689.39   985.35  1279.42  2142.77
          (Kelvin)           2142.84
 
 Zero-point correction=                           0.012555 (Hartree/Particle)
 Thermal correction to Energy=                    0.016053
 Thermal correction to Enthalpy=                  0.016997
 Thermal correction to Gibbs Free Energy=        -0.011912
 Sum of electronic and zero-point Energies=           -324.540667
 Sum of electronic and thermal Energies=              -324.537169
 Sum of electronic and thermal Enthalpies=            -324.536225
 Sum of electronic and thermal Free Energies=         -324.565134
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   10.073             10.083             60.844
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             38.569
 Rotational               0.889              2.981             20.355
 Vibrational              8.296              4.122              1.920
 Vibration     1          0.836              1.296              0.712
 Vibration     2          0.836              1.296              0.712
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.301286D+06          5.478978         12.615814
 Total V=0       0.179428D+12         11.253890         25.913038
 Vib (Bot)       0.218054D-05         -5.661436        -13.035938
 Vib (Bot)    1  0.349308D+00         -0.456791         -1.051800
 Vib (Bot)    2  0.349305D+00         -0.456795         -1.051810
 Vib (V=0)       0.129860D+01          0.113475          0.261286
 Vib (V=0)    1  0.110993D+01          0.045296          0.104298
 Vib (V=0)    2  0.110993D+01          0.045295          0.104297
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.220425D+08          7.343262         16.908485
 Rotational      0.626834D+04          3.797153          8.743267
 ***** 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           0.000000000    0.000000000   -0.000052901
      3        9          -0.000045814    0.000000000    0.000026451
      4        9           0.000045814    0.000000000    0.000026451
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000052901 RMS     0.000026451
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000052901 RMS     0.000034632
 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        R2        R3        A1        A2
           R1           0.48622
           R2           0.04115   0.48621
           R3           0.04115   0.04116   0.48621
           A1           0.01777   0.01778  -0.03555   0.13618
           A2           0.01777  -0.03555   0.01778  -0.06809   0.13618
           A3          -0.03554   0.01777   0.01777  -0.06809  -0.06809
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        D1
           A3           0.13618
           D1           0.00000   0.08460
 ITU=  0
     Eigenvalues ---    0.08460   0.19299   0.19299   0.45634   0.45635
     Eigenvalues ---    0.56852
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00006092 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.37D-09 for atom     3.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.49025  -0.00005   0.00000  -0.00009  -0.00009   2.49016
    R2        2.49025  -0.00005   0.00000  -0.00009  -0.00009   2.49016
    R3        2.49025  -0.00005   0.00000  -0.00009  -0.00009   2.49016
    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            0.000053     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.000093     0.001800     YES
 RMS     Displacement     0.000061     0.001200     YES
 Predicted change in Energy=-7.383797D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3178         -DE/DX =   -0.0001              !
 ! R2    R(1,3)                  1.3178         -DE/DX =   -0.0001              !
 ! R3    R(1,4)                  1.3178         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              120.0            -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              120.0            -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              120.0            -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)            180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\B1F3\BESSELMAN\12-Apr-2018\0
 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq
 \\BF3\\0,1\B,0.,0.,0.\F,0.,0.,1.3177847393\F,1.141235061,0.,-0.6588923
 697\F,-1.141235061,0.,-0.6588923697\\Version=EM64L-G09RevD.01\State=1-
 A1'\HF=-324.5532219\RMSD=1.320e-10\RMSF=2.645e-05\ZeroPoint=0.0125551\
 Thermal=0.016053\Dipole=0.,0.,0.\DipoleDeriv=1.9055433,0.,0.,0.,0.9018
 478,0.,0.,0.,1.9053556,-0.3860831,0.,0.,0.,-0.3005766,0.,0.,0.,-0.8842
 123,-0.759705,0.,0.2156629,0.,-0.3006061,0.,0.2156756,0.,-0.5105935,-0
 .759705,0.,-0.2156629,0.,-0.3006061,0.,-0.2156756,0.,-0.5105935\Polar=
 12.711935,0.,8.7400798,0.,0.,12.712162\PG=D03H [O(B1),3C2(F1)]\NImag=0
 \\0.70455481,0.,0.16377501,0.,0.,0.70461162,-0.06175952,0.,0.,0.065778
 48,0.,-0.05458928,0.,0.,0.01821005,0.,0.,-0.40799114,0.,0.,0.48622239,
 -0.32141544,0.,0.14991919,-0.00200984,0.,0.02493203,0.38111141,0.,-0.0
 5459107,0.,0.,0.01818961,0.,0.,0.01821005,0.14991480,0.,-0.14831383,0.
 03933644,0.,-0.03911526,-0.18205755,0.,0.17088946,-0.32141544,0.,-0.14
 991919,-0.00200984,0.,-0.02493203,-0.05766797,0.,-0.00720221,0.3811114
 1,0.,-0.05459107,0.,0.,0.01818961,0.,0.,0.01818961,0.,0.,0.01821005,-0
 .14991480,0.,-0.14831383,-0.03933644,0.,-0.03911526,0.00720221,0.,0.01
 654287,0.18205755,0.,0.17088946\\0.,0.,0.,0.,0.,0.00005290,0.00004581,
 0.,-0.00002645,-0.00004581,0.,-0.00002645\\\@


 ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND
 IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED
 AND SO TRANSFORMED IT IS LITERATURE.

                                  -- JOHN BURROUGHS
 Job cpu time:       0 days  0 hours  0 minutes 26.2 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Apr 12 16:55:10 2018.