 Entering Gaussian System, Link 0=g16
 Initial command:
 /N/soft/cle6/gaussian/g16/g16/l1.exe "/N/dc2/scratch/virgandh/Gau-22417.inp" -scrdir="/N/dc2/scratch/virgandh/"
 Entering Link 1 = /N/soft/cle6/gaussian/g16/g16/l1.exe PID=     22465.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 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
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
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 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                14-Feb-2020 
 ******************************************
 %NProcShared=24
 Will use up to   24 processors via shared memory.
 ---------------------
 #n B3LYP/6-31G(d) Opt
 ---------------------
 1/18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,25=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;
 1/18=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=2,25=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;
 1/18=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;
 ----
 SO2F
 ----
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 1
 S                    -0.20406   0.02863  -0.66299 
 O                    -1.18416   0.83624   0.20051 
 O                     0.98731   0.41915   0.22392 
 F                    -0.48773  -1.39768   0.23755 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5357         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.5357         estimate D2E/DX2                !
 ! R3    R(1,4)                  1.7105         estimate D2E/DX2                !
 ! A1    A(2,1,3)               92.1001         estimate D2E/DX2                !
 ! A2    A(2,1,4)               92.1001         estimate D2E/DX2                !
 ! A3    A(3,1,4)               92.1001         estimate D2E/DX2                !
 ! D1    D(2,1,4,3)            -92.18           estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 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         16           0       -0.204060    0.028630   -0.662990
      2          8           0       -1.184160    0.836240    0.200510
      3          8           0        0.987310    0.419150    0.223920
      4          9           0       -0.487730   -1.397680    0.237550
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.535729   0.000000
     3  O    1.535734   2.211288   0.000000
     4  F    1.710497   2.340253   2.340256   0.000000
 Stoichiometry    FO2S(1-)
 Framework group  C1[X(FO2S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.127237    0.000003    0.530382
      2          8           0       -0.659148    1.105645   -0.393245
      3          8           0       -0.659163   -1.105642   -0.393241
      4          9           0        1.398030   -0.000009   -0.243802
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           9.3291348           7.5889162           5.5760374
 Standard basis: 6-31G(d) (6D, 7F)
 There are    64 symmetry adapted cartesian basis functions of A   symmetry.
 There are    64 symmetry adapted basis functions of A   symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       180.6378497468 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 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=    64 RedAO= T EigKep=  5.07D-03  NBF=    64
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    64
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=23471283.
 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) =  -648.438250833     A.U. after   15 cycles
            NFock= 15  Conv=0.69D-08     -V/T= 2.0049

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.82813 -24.43187 -18.87630 -18.87630  -7.86049
 Alpha  occ. eigenvalues --   -5.82709  -5.82366  -5.81898  -0.93206  -0.79445
 Alpha  occ. eigenvalues --   -0.68476  -0.40595  -0.26095  -0.21318  -0.20308
 Alpha  occ. eigenvalues --   -0.14490  -0.13913  -0.07947  -0.04421  -0.02878
 Alpha  occ. eigenvalues --   -0.00179
 Alpha virt. eigenvalues --    0.19756   0.24124   0.37328   0.50359   0.53816
 Alpha virt. eigenvalues --    0.58370   0.59690   0.88886   0.89549   0.92738
 Alpha virt. eigenvalues --    1.05028   1.06192   1.18454   1.22218   1.23475
 Alpha virt. eigenvalues --    1.25254   1.31607   1.34135   1.36991   1.43991
 Alpha virt. eigenvalues --    1.53364   1.57632   1.60700   2.01528   2.02955
 Alpha virt. eigenvalues --    2.04496   2.04758   2.07059   2.09410   2.09490
 Alpha virt. eigenvalues --    2.21275   2.21972   2.25014   2.29650   2.32090
 Alpha virt. eigenvalues --    2.34671   2.64728   2.92256   3.00415   3.84429
 Alpha virt. eigenvalues --    3.94232   4.23322   4.46382
          Condensed to atoms (all electrons):
               1          2          3          4
     1  S   14.561012   0.299172   0.299171   0.076209
     2  O    0.299172   8.528682  -0.129293  -0.042610
     3  O    0.299171  -0.129293   8.528687  -0.042609
     4  F    0.076209  -0.042610  -0.042609   9.461541
 Mulliken charges:
               1
     1  S    0.764437
     2  O   -0.655951
     3  O   -0.655955
     4  F   -0.452531
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.764437
     2  O   -0.655951
     3  O   -0.655955
     4  F   -0.452531
 Electronic spatial extent (au):  <R**2>=            259.6989
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.1142    Y=              0.0000    Z=              2.7677  Tot=              2.9836
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -34.1739   YY=            -36.4811   ZZ=            -29.5046
   XY=             -0.0000   XZ=             -1.1075   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.7873   YY=             -3.0946   ZZ=              3.8819
   XY=             -0.0000   XZ=             -1.1075   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              3.6095  YYY=             -0.0001  ZZZ=             -3.5434  XYY=              7.7390
  XXY=              0.0001  XXZ=              0.9379  XZZ=              2.4666  YZZ=             -0.0000
  YYZ=              1.5137  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -122.9680 YYYY=           -125.6758 ZZZZ=            -60.7694 XXXY=             -0.0001
 XXXZ=             -2.0475 YYYX=             -0.0001 YYYZ=              0.0000 ZZZX=             -1.9733
 ZZZY=              0.0000 XXYY=            -41.6326 XXZZ=            -28.7508 YYZZ=            -28.8496
 XXYZ=             -0.0000 YYXZ=             -1.4998 ZZXY=             -0.0000
 N-N= 1.806378497468D+02 E-N=-1.911955928885D+03  KE= 6.452871811487D+02
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       16           0.008049066    0.049614517    0.137623360
      2        8          -0.039384644   -0.001444100   -0.059792631
      3        8           0.037278568   -0.016170954   -0.058968037
      4        9          -0.005942990   -0.031999463   -0.018862692
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.137623360 RMS     0.052550355

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.099795202 RMS     0.065574838
 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           0.65965
           R2           0.00000   0.65963
           R3           0.00000   0.00000   0.34656
           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   0.00893
 ITU=  0
     Eigenvalues ---    0.12912   0.25000   0.25000   0.34656   0.65963
     Eigenvalues ---    0.65965
 RFO step:  Lambda=-1.10748168D-01 EMin= 1.29120711D-01
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.599
 Iteration  1 RMS(Cart)=  0.14895506 RMS(Int)=  0.02629614
 Iteration  2 RMS(Cart)=  0.02191052 RMS(Int)=  0.00622105
 Iteration  3 RMS(Cart)=  0.00042948 RMS(Int)=  0.00620915
 Iteration  4 RMS(Cart)=  0.00000096 RMS(Int)=  0.00620915
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.90211  -0.00924   0.00000  -0.00719  -0.00719   2.89492
    R2        2.90212  -0.00925   0.00000  -0.00719  -0.00719   2.89492
    R3        3.23237   0.01774   0.00000   0.02324   0.02324   3.25562
    A1        1.60745   0.09406   0.00000   0.23946   0.22790   1.83535
    A2        1.60745   0.07351   0.00000   0.12529   0.12286   1.73031
    A3        1.60745   0.07351   0.00000   0.12529   0.12286   1.73031
    D1       -1.60884  -0.09980   0.00000  -0.24934  -0.26049  -1.86934
         Item               Value     Threshold  Converged?
 Maximum Force            0.099795     0.000450     NO 
 RMS     Force            0.065575     0.000300     NO 
 Maximum Displacement     0.233851     0.001800     NO 
 RMS     Displacement     0.163809     0.001200     NO 
 Predicted change in Energy=-5.534488D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.200996    0.051524   -0.539241
      2          8           0       -1.287894    0.881853    0.150683
      3          8           0        1.101572    0.422890    0.176443
      4          9           0       -0.501322   -1.469928    0.211105
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.531923   0.000000
     3  O    1.531927   2.433282   0.000000
     4  F    1.722798   2.480569   2.480570   0.000000
 Stoichiometry    FO2S(1-)
 Framework group  C1[X(FO2S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.136691    0.000002    0.429516
      2          8           0       -0.689449    1.216643   -0.319506
      3          8           0       -0.689461   -1.216639   -0.319504
      4          9           0        1.468704   -0.000007   -0.195575
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           8.8290872           7.5827144           4.8541753
 Standard basis: 6-31G(d) (6D, 7F)
 There are    64 symmetry adapted cartesian basis functions of A   symmetry.
 There are    64 symmetry adapted basis functions of A   symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       177.2998099637 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 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=    64 RedAO= T EigKep=  5.41D-03  NBF=    64
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    64
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22465.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999999   -0.000001    0.001232   -0.000001 Ang=  -0.14 deg.
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=23471283.
 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) =  -648.480863751     A.U. after   14 cycles
            NFock= 14  Conv=0.72D-08     -V/T= 2.0051
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       16           0.007353568    0.042034531    0.067025808
      2        8           0.006331187   -0.017260786   -0.031010474
      3        8          -0.011630998   -0.013811650   -0.031205282
      4        9          -0.002053756   -0.010962095   -0.004810051
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.067025808 RMS     0.027477926

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.037053706 RMS     0.025028316
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -4.26D-02 DEPred=-5.53D-02 R= 7.70D-01
 TightC=F SS=  1.41D+00  RLast= 3.88D-01 DXNew= 5.0454D-01 1.1643D+00
 Trust test= 7.70D-01 RLast= 3.88D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.66624
           R2           0.00660   0.66623
           R3           0.00582   0.00582   0.34565
           A1           0.03960   0.03961  -0.00723   0.19338
           A2           0.03004   0.03004   0.00069   0.00013   0.27647
           A3           0.03004   0.03004   0.00069   0.00013   0.02647
           D1          -0.02636  -0.02635  -0.01275  -0.08494  -0.07515
                          A3        D1
           A3           0.27647
           D1          -0.07515   0.09598
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.19293   0.25000   0.33549   0.34648   0.65964
     Eigenvalues ---    0.69393
 RFO step:  Lambda=-5.40948243D-03 EMin= 1.92932340D-01
 Quartic linear search produced a step of  0.56404.
 Iteration  1 RMS(Cart)=  0.09109016 RMS(Int)=  0.00928419
 Iteration  2 RMS(Cart)=  0.00749461 RMS(Int)=  0.00604696
 Iteration  3 RMS(Cart)=  0.00006355 RMS(Int)=  0.00604684
 Iteration  4 RMS(Cart)=  0.00000096 RMS(Int)=  0.00604684
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89492  -0.02781  -0.00406  -0.05857  -0.06263   2.83229
    R2        2.89492  -0.02782  -0.00406  -0.05858  -0.06263   2.83229
    R3        3.25562   0.00794   0.01311   0.01055   0.02366   3.27928
    A1        1.83535   0.02857   0.12854   0.04633   0.16374   1.99909
    A2        1.73031   0.01710   0.06930  -0.02708   0.03874   1.76905
    A3        1.73031   0.01710   0.06930  -0.02708   0.03874   1.76905
    D1       -1.86934  -0.03705  -0.14693  -0.03621  -0.19351  -2.06285
         Item               Value     Threshold  Converged?
 Maximum Force            0.037054     0.000450     NO 
 RMS     Force            0.025028     0.000300     NO 
 Maximum Displacement     0.153462     0.001800     NO 
 RMS     Displacement     0.087970     0.001200     NO 
 Predicted change in Energy=-7.174925D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.194504    0.089875   -0.458033
      2          8           0       -1.333107    0.878625    0.114512
      3          8           0        1.143112    0.402998    0.141206
      4          9           0       -0.504141   -1.485159    0.201304
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.498783   0.000000
     3  O    1.498783   2.521625   0.000000
     4  F    1.735319   2.506430   2.506430   0.000000
 Stoichiometry    FO2S(1-)
 Framework group  C1[X(FO2S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.167847    0.000000    0.359412
      2          8           0       -0.671075    1.260813   -0.275774
      3          8           0       -0.671079   -1.260811   -0.275774
      4          9           0        1.491420   -0.000002   -0.148690
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           8.7383989           7.8327275           4.6624983
 Standard basis: 6-31G(d) (6D, 7F)
 There are    64 symmetry adapted cartesian basis functions of A   symmetry.
 There are    64 symmetry adapted basis functions of A   symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       178.1315399978 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 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=    64 RedAO= T EigKep=  6.17D-03  NBF=    64
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    64
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22465.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999949   -0.000000    0.010096   -0.000001 Ang=  -1.16 deg.
 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in canonical form, NReq=23471283.
 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) =  -648.488640416     A.U. after   13 cycles
            NFock= 13  Conv=0.60D-08     -V/T= 2.0049
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       16           0.001356550    0.006534331   -0.009404763
      2        8           0.002398156   -0.000820017    0.002510187
      3        8          -0.002583024    0.000136705    0.002456455
      4        9          -0.001171683   -0.005851020    0.004438120
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009404763 RMS     0.004220397

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007206398 RMS     0.004308026
 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= -7.78D-03 DEPred=-7.17D-03 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 2.75D-01 DXNew= 8.4853D-01 8.2520D-01
 Trust test= 1.08D+00 RLast= 2.75D-01 DXMaxT set to 8.25D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.66355
           R2           0.00390   0.66353
           R3           0.01752   0.01752   0.34169
           A1           0.05656   0.05656  -0.02549   0.15213
           A2           0.03263   0.03263  -0.00872  -0.01400   0.27405
           A3           0.03263   0.03263  -0.00872  -0.01400   0.02405
           D1          -0.01591  -0.01590   0.00157  -0.08014  -0.08285
                          A3        D1
           A3           0.27405
           D1          -0.08285   0.13153
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.18551   0.25000   0.32581   0.36068   0.65964
     Eigenvalues ---    0.68920
 RFO step:  Lambda=-2.24255743D-04 EMin= 1.85511603D-01
 Quartic linear search produced a step of -0.08345.
 Iteration  1 RMS(Cart)=  0.01029410 RMS(Int)=  0.00013626
 Iteration  2 RMS(Cart)=  0.00007871 RMS(Int)=  0.00011207
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011207
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.83229  -0.00129   0.00523  -0.00541  -0.00018   2.83211
    R2        2.83229  -0.00129   0.00523  -0.00541  -0.00018   2.83211
    R3        3.27928   0.00721  -0.00197   0.02166   0.01969   3.29896
    A1        1.99909  -0.00307  -0.01366   0.00087  -0.01259   1.98650
    A2        1.76905  -0.00389  -0.00323  -0.00532  -0.00849   1.76056
    A3        1.76905  -0.00389  -0.00323  -0.00532  -0.00849   1.76056
    D1       -2.06285   0.00591   0.01615   0.00264   0.01898  -2.04387
         Item               Value     Threshold  Converged?
 Maximum Force            0.007206     0.000450     NO 
 RMS     Force            0.004308     0.000300     NO 
 Maximum Displacement     0.019299     0.001800     NO 
 RMS     Displacement     0.010324     0.001200     NO 
 Predicted change in Energy=-1.826371D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.193858    0.092664   -0.468245
      2          8           0       -1.328042    0.877587    0.117919
      3          8           0        1.137953    0.403923    0.144504
      4          9           0       -0.504693   -1.487833    0.204812
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.498688   0.000000
     3  O    1.498688   2.511214   0.000000
     4  F    1.745736   2.506126   2.506126   0.000000
 Stoichiometry    FO2S(1-)
 Framework group  C1[X(FO2S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.171924    0.000000    0.367019
      2          8           0       -0.669307    1.255607   -0.282694
      3          8           0       -0.669307   -1.255607   -0.282694
      4          9           0        1.495522    0.000000   -0.149911
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           8.7553275           7.7715053           4.6718928
 Standard basis: 6-31G(d) (6D, 7F)
 There are    64 symmetry adapted cartesian basis functions of A   symmetry.
 There are    64 symmetry adapted basis functions of A   symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       177.9345971641 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 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=    64 RedAO= T EigKep=  6.10D-03  NBF=    64
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    64
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22465.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999999    0.000000    0.001187   -0.000001 Ang=   0.14 deg.
 Keep R1 ints in memory in canonical form, NReq=23471283.
 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) =  -648.488872927     A.U. after   10 cycles
            NFock= 10  Conv=0.44D-08     -V/T= 2.0050
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       16           0.000825380    0.004228472   -0.001214164
      2        8           0.001567067   -0.000623798   -0.000188837
      3        8          -0.001682460    0.000000333   -0.000223913
      4        9          -0.000709988   -0.003605007    0.001626914
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004228472 RMS     0.001869575

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004017736 RMS     0.001798380
 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 -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3    4
 DE= -2.33D-04 DEPred=-1.83D-04 R= 1.27D+00
 TightC=F SS=  1.41D+00  RLast= 3.24D-02 DXNew= 1.3878D+00 9.7232D-02
 Trust test= 1.27D+00 RLast= 3.24D-02 DXMaxT set to 8.25D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.65430
           R2          -0.00535   0.65428
           R3           0.05455   0.05456   0.22710
           A1           0.03995   0.03995   0.02142   0.13376
           A2           0.01458   0.01458   0.02392  -0.02354   0.28602
           A3           0.01457   0.01458   0.02392  -0.02354   0.03602
           D1           0.00446   0.00446  -0.03091  -0.07191  -0.10140
                          A3        D1
           A3           0.28603
           D1          -0.10140   0.15871
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.17398   0.21320   0.25000   0.40792   0.65964
     Eigenvalues ---    0.66891
 RFO step:  Lambda=-6.17415179D-05 EMin= 1.73975750D-01
 Quartic linear search produced a step of  0.42903.
 Iteration  1 RMS(Cart)=  0.00818429 RMS(Int)=  0.00002646
 Iteration  2 RMS(Cart)=  0.00000597 RMS(Int)=  0.00002500
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002500
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.83211  -0.00159  -0.00008  -0.00383  -0.00391   2.82820
    R2        2.83211  -0.00159  -0.00008  -0.00383  -0.00391   2.82820
    R3        3.29896   0.00402   0.00845   0.01262   0.02107   3.32003
    A1        1.98650  -0.00083  -0.00540  -0.00035  -0.00580   1.98070
    A2        1.76056   0.00001  -0.00364   0.00372   0.00007   1.76062
    A3        1.76056   0.00001  -0.00364   0.00372   0.00007   1.76062
    D1       -2.04387   0.00088   0.00814  -0.00196   0.00614  -2.03773
         Item               Value     Threshold  Converged?
 Maximum Force            0.004018     0.000450     NO 
 RMS     Force            0.001798     0.000300     NO 
 Maximum Displacement     0.015147     0.001800     NO 
 RMS     Displacement     0.008184     0.001200     NO 
 Predicted change in Energy=-5.315728D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.193402    0.094904   -0.470626
      2          8           0       -1.323458    0.879699    0.118393
      3          8           0        1.134469    0.407585    0.144890
      4          9           0       -0.506249   -1.495849    0.206333
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.496620   0.000000
     3  O    1.496620   2.502998   0.000000
     4  F    1.756884   2.513721   2.513721   0.000000
 Stoichiometry    FO2S(1-)
 Framework group  C1[X(FO2S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.174461   -0.000000    0.368618
      2          8           0       -0.671659    1.251499   -0.284387
      3          8           0       -0.671658   -1.251499   -0.284387
      4          9           0        1.504212    0.000001   -0.149744
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           8.7952632           7.6897619           4.6592116
 Standard basis: 6-31G(d) (6D, 7F)
 There are    64 symmetry adapted cartesian basis functions of A   symmetry.
 There are    64 symmetry adapted basis functions of A   symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       177.7349132638 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 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=    64 RedAO= T EigKep=  6.11D-03  NBF=    64
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    64
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22465.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000000    0.000506   -0.000000 Ang=  -0.06 deg.
 Keep R1 ints in memory in canonical form, NReq=23471283.
 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) =  -648.488934787     A.U. after    9 cycles
            NFock=  9  Conv=0.56D-08     -V/T= 2.0049
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       16           0.000201061    0.001055561    0.000144243
      2        8          -0.000279099    0.000062573   -0.000223598
      3        8           0.000287142   -0.000046134   -0.000217436
      4        9          -0.000209105   -0.001072001    0.000296792
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001072001 RMS     0.000476104

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001122412 RMS     0.000522963
 Search for a local minimum.
 Step number   5 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    5
 DE= -6.19D-05 DEPred=-5.32D-05 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 2.34D-02 DXNew= 1.3878D+00 7.0082D-02
 Trust test= 1.16D+00 RLast= 2.34D-02 DXMaxT set to 8.25D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.65956
           R2          -0.00009   0.65955
           R3           0.06045   0.06045   0.16836
           A1           0.04559   0.04559   0.02322   0.14486
           A2           0.03088   0.03089   0.01703  -0.02635   0.28085
           A3           0.03088   0.03089   0.01703  -0.02636   0.03085
           D1          -0.02901  -0.02902  -0.00759  -0.07724  -0.09348
                          A3        D1
           A3           0.28085
           D1          -0.09348   0.15255
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.15263   0.19266   0.25000   0.36549   0.65964
     Eigenvalues ---    0.69983
 RFO step:  Lambda=-5.97514604D-06 EMin= 1.52631820D-01
 Quartic linear search produced a step of  0.19175.
 Iteration  1 RMS(Cart)=  0.00231517 RMS(Int)=  0.00000112
 Iteration  2 RMS(Cart)=  0.00000153 RMS(Int)=  0.00000025
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000025
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.82820   0.00016  -0.00075   0.00014  -0.00061   2.82759
    R2        2.82820   0.00016  -0.00075   0.00014  -0.00061   2.82759
    R3        3.32003   0.00112   0.00404   0.00279   0.00683   3.32686
    A1        1.98070   0.00036  -0.00111   0.00261   0.00150   1.98219
    A2        1.76062   0.00029   0.00001   0.00033   0.00034   1.76097
    A3        1.76062   0.00029   0.00001   0.00033   0.00034   1.76097
    D1       -2.03773  -0.00056   0.00118  -0.00298  -0.00181  -2.03954
         Item               Value     Threshold  Converged?
 Maximum Force            0.001122     0.000450     NO 
 RMS     Force            0.000523     0.000300     NO 
 Maximum Displacement     0.004898     0.001800     NO 
 RMS     Displacement     0.002316     0.001200     NO 
 Predicted change in Energy=-4.566286D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.193156    0.096215   -0.470146
      2          8           0       -1.323669    0.880405    0.117981
      3          8           0        1.134935    0.408161    0.144486
      4          9           0       -0.506750   -1.498441    0.206670
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.496298   0.000000
     3  O    1.496298   2.503687   0.000000
     4  F    1.760496   2.516769   2.516769   0.000000
 Stoichiometry    FO2S(1-)
 Framework group  C1[X(FO2S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.175724   -0.000000    0.368054
      2          8           0       -0.672034    1.251843   -0.284228
      3          8           0       -0.672034   -1.251844   -0.284228
      4          9           0        1.507125    0.000000   -0.149023
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           8.7941435           7.6691637           4.6495933
 Standard basis: 6-31G(d) (6D, 7F)
 There are    64 symmetry adapted cartesian basis functions of A   symmetry.
 There are    64 symmetry adapted basis functions of A   symmetry.
    64 basis functions,   136 primitive gaussians,    64 cartesian basis functions
    21 alpha electrons       21 beta electrons
       nuclear repulsion energy       177.6249713326 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    4 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=    64 RedAO= T EigKep=  6.13D-03  NBF=    64
 NBsUse=    64 1.00D-06 EigRej= -1.00D+00 NBFU=    64
 Initial guess from the checkpoint file:  "/N/dc2/scratch/virgandh/Gau-22465.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000000    0.000304    0.000000 Ang=   0.03 deg.
 Keep R1 ints in memory in canonical form, NReq=23471283.
 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) =  -648.488940224     A.U. after    9 cycles
            NFock=  9  Conv=0.55D-08     -V/T= 2.0050
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 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       16          -0.000005195   -0.000034943   -0.000137571
      2        8          -0.000312948    0.000197532    0.000048796
      3        8           0.000362742    0.000067740    0.000056066
      4        9          -0.000044598   -0.000230330    0.000032709
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000362742 RMS     0.000171982

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000359038 RMS     0.000234689
 Search for a local minimum.
 Step number   6 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
 DE= -5.44D-06 DEPred=-4.57D-06 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 7.29D-03 DXNew= 1.3878D+00 2.1855D-02
 Trust test= 1.19D+00 RLast= 7.29D-03 DXMaxT set to 8.25D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.68260
           R2           0.02295   0.68258
           R3           0.01963   0.01964   0.13546
           A1           0.03341   0.03341  -0.00054   0.13893
           A2           0.02306   0.02306  -0.00339  -0.03377   0.27691
           A3           0.02306   0.02306  -0.00339  -0.03377   0.02691
           D1          -0.01444  -0.01445   0.00250  -0.06933  -0.08529
                          A3        D1
           A3           0.27691
           D1          -0.08528   0.13993
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.13375   0.18961   0.25000   0.35932   0.65964
     Eigenvalues ---    0.71629
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     6    5
 RFO step:  Lambda=-8.80870267D-07.
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.07814905D-07 EMin= 1.33754234D-01
 Quartic linear search produced a step of  0.22456.
 Iteration  1 RMS(Cart)=  0.00077155 RMS(Int)=  0.00000015
 Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000010
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.82759   0.00036  -0.00014   0.00055   0.00041   2.82801
    R2        2.82759   0.00036  -0.00014   0.00055   0.00041   2.82801
    R3        3.32686   0.00023   0.00153   0.00008   0.00161   3.32847
    A1        1.98219   0.00009   0.00034   0.00006   0.00040   1.98259
    A2        1.76097   0.00013   0.00008   0.00020   0.00028   1.76125
    A3        1.76097   0.00013   0.00008   0.00020   0.00028   1.76125
    D1       -2.03954  -0.00018  -0.00041  -0.00019  -0.00060  -2.04013
         Item               Value     Threshold  Converged?
 Maximum Force            0.000359     0.000450     YES
 RMS     Force            0.000235     0.000300     YES
 Maximum Displacement     0.001491     0.001800     YES
 RMS     Displacement     0.000772     0.001200     YES
 Predicted change in Energy=-4.404228D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4963         -DE/DX =    0.0004              !
 ! R2    R(1,3)                  1.4963         -DE/DX =    0.0004              !
 ! R3    R(1,4)                  1.7605         -DE/DX =    0.0002              !
 ! A1    A(2,1,3)              113.5713         -DE/DX =    0.0001              !
 ! A2    A(2,1,4)              100.8959         -DE/DX =    0.0001              !
 ! A3    A(3,1,4)              100.8959         -DE/DX =    0.0001              !
 ! D1    D(2,1,4,3)           -116.8568         -DE/DX =   -0.0002              !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.193156    0.096215   -0.470146
      2          8           0       -1.323669    0.880405    0.117981
      3          8           0        1.134935    0.408161    0.144486
      4          9           0       -0.506750   -1.498441    0.206670
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  S    0.000000
     2  O    1.496298   0.000000
     3  O    1.496298   2.503687   0.000000
     4  F    1.760496   2.516769   2.516769   0.000000
 Stoichiometry    FO2S(1-)
 Framework group  C1[X(FO2S)]
 Deg. of freedom     6
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -0.175724   -0.000000    0.368054
      2          8           0       -0.672034    1.251843   -0.284228
      3          8           0       -0.672034   -1.251844   -0.284228
      4          9           0        1.507125    0.000000   -0.149023
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           8.7941435           7.6691637           4.6495933

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.82464 -24.42694 -18.90296 -18.90296  -7.85688
 Alpha  occ. eigenvalues --   -5.82309  -5.82066  -5.81449  -0.91712  -0.82176
 Alpha  occ. eigenvalues --   -0.74098  -0.38990  -0.25743  -0.22098  -0.21681
 Alpha  occ. eigenvalues --   -0.15262  -0.13904  -0.10822  -0.07273  -0.05768
 Alpha  occ. eigenvalues --   -0.02496
 Alpha virt. eigenvalues --    0.22799   0.31375   0.34391   0.48846   0.54408
 Alpha virt. eigenvalues --    0.57731   0.62376   0.90107   0.90152   0.95114
 Alpha virt. eigenvalues --    1.02574   1.03612   1.18677   1.19723   1.23783
 Alpha virt. eigenvalues --    1.26386   1.26502   1.36740   1.38509   1.48307
 Alpha virt. eigenvalues --    1.50663   1.54171   1.63622   1.97905   2.02554
 Alpha virt. eigenvalues --    2.03281   2.04189   2.05522   2.06149   2.08925
 Alpha virt. eigenvalues --    2.11428   2.12029   2.13883   2.31143   2.32180
 Alpha virt. eigenvalues --    2.43260   2.60828   2.92102   3.00706   3.83938
 Alpha virt. eigenvalues --    3.88018   4.21100   4.31163
          Condensed to atoms (all electrons):
               1          2          3          4
     1  S   14.777930   0.215062   0.215062   0.027417
     2  O    0.215062   8.495359  -0.046072  -0.021057
     3  O    0.215062  -0.046072   8.495358  -0.021057
     4  F    0.027417  -0.021057  -0.021057   9.492642
 Mulliken charges:
               1
     1  S    0.764529
     2  O   -0.643292
     3  O   -0.643292
     4  F   -0.477946
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  S    0.764529
     2  O   -0.643292
     3  O   -0.643292
     4  F   -0.477946
 Electronic spatial extent (au):  <R**2>=            278.9021
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.5409    Y=             -0.0000    Z=              1.5513  Tot=              1.6429
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -34.7430   YY=            -37.3049   ZZ=            -29.7988
   XY=              0.0000   XZ=             -0.8507   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.7941   YY=             -3.3560   ZZ=              4.1501
   XY=              0.0000   XZ=             -0.8507   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              2.1827  YYY=              0.0000  ZZZ=             -2.9408  XYY=              8.4633
  XXY=             -0.0000  XXZ=              0.9518  XZZ=              2.7913  YZZ=              0.0000
  YYZ=              1.7728  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -136.1090 YYYY=           -148.5667 ZZZZ=            -44.8808 XXXY=              0.0000
 XXXZ=             -1.3167 YYYX=              0.0000 YYYZ=             -0.0000 ZZZX=             -1.1568
 ZZZY=             -0.0000 XXYY=            -47.5020 XXZZ=            -28.4565 YYZZ=            -30.2269
 XXYZ=              0.0000 YYXZ=             -1.4856 ZZXY=              0.0000
 N-N= 1.776249713326D+02 E-N=-1.905590231551D+03  KE= 6.452940056870D+02
 1\1\GINC-NID00503\FOpt\RB3LYP\6-31G(d)\F1O2S1(1-)\VIRGANDH\14-Feb-2020
 \0\\#n B3LYP/6-31G(d) Opt\\SO2F\\-1,1\S,-0.1931557,0.0962148165,-0.470
 1463906\O,-1.3236688077,0.8804048045,0.1179810067\O,1.1349348718,0.408
 1609111,0.1444858308\F,-0.5067503641,-1.4984405322,0.2066695531\\Versi
 on=ES64L-G16RevA.03\State=1-A\HF=-648.4889402\RMSD=5.470e-09\RMSF=1.72
 0e-04\Dipole=-0.0449493,-0.2669585,-0.5869408\Quadrupole=-2.4287368,-0
 .7433089,3.1720458,0.3391912,-0.1094909,-0.2519652\PG=C01 [X(F1O2S1)]\
 \@


 ROSE IS A RED
 TY COBB IS BLUE
 'CAUSE PETE JUST HIT
 NO. 4592.
 Job cpu time:       0 days  0 hours  4 minutes 38.1 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 12.0 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Fri Feb 14 01:47:06 2020.
