 Entering Gaussian System, Link 0=g16
 Input=/home/dell/xyc/gaussian/zn-otf/OTF.gjf
 Output=/home/dell/xyc/gaussian/zn-otf/OTF.log
 Initial command:
 /home/dell/gs16/g16/l1.exe "/home/dell/gs16/g16/scratch/Gau-38861.inp" -scrdir="/home/dell/gs16/g16/scratch/"
 Entering Link 1 = /home/dell/gs16/g16/l1.exe PID=     38863.
  
 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
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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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
 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
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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
                16-Dec-2025 
 ******************************************
 %nprocshared=48
 Will use up to   48 processors via shared memory.
 %mem=100GB
 %chk=OTF.chk
 ---------------------------------------------------------------------
 # opt freq b3lyp/6-31+g(d) scrf=(smd,solvent=water) geom=connectivity
 ---------------------------------------------------------------------
 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=11,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5,53=1/2;
 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=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,53=1/2;
 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;
 ----------
 "Sketch 9"
 ----------
 Symbolic Z-matrix:
 Charge = -1 Multiplicity = 1
 C                     0.15732   0.32316   0.42731 
 S                    -1.50274  -0.44163  -0.00147 
 O                    -2.16818   0.65179  -0.73031 
 O                    -1.10516  -1.60311  -0.81554 
 O                    -2.05323  -0.7525    1.32903 
 F                     0.86686   0.69197  -0.68948 
 F                     0.96234  -0.53868   1.13112 
 F                     0.02956   1.45321   1.19699 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8774         estimate D2E/DX2                !
 ! R2    R(1,6)                  1.3736         estimate D2E/DX2                !
 ! R3    R(1,7)                  1.3734         estimate D2E/DX2                !
 ! R4    R(1,8)                  1.3732         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.473          estimate D2E/DX2                !
 ! R6    R(2,4)                  1.473          estimate D2E/DX2                !
 ! R7    R(2,5)                  1.4731         estimate D2E/DX2                !
 ! A1    A(2,1,6)              112.3618         estimate D2E/DX2                !
 ! A2    A(2,1,7)              112.3158         estimate D2E/DX2                !
 ! A3    A(2,1,8)              112.3944         estimate D2E/DX2                !
 ! A4    A(6,1,7)              106.4016         estimate D2E/DX2                !
 ! A5    A(6,1,8)              106.4282         estimate D2E/DX2                !
 ! A6    A(7,1,8)              106.4818         estimate D2E/DX2                !
 ! A7    A(1,2,3)              102.1272         estimate D2E/DX2                !
 ! A8    A(1,2,4)              102.0503         estimate D2E/DX2                !
 ! A9    A(1,2,5)              102.1299         estimate D2E/DX2                !
 ! A10   A(3,2,4)              115.7092         estimate D2E/DX2                !
 ! A11   A(3,2,5)              115.7698         estimate D2E/DX2                !
 ! A12   A(4,2,5)              115.6981         estimate D2E/DX2                !
 ! D1    D(6,1,2,3)            -60.2843         estimate D2E/DX2                !
 ! D2    D(6,1,2,4)             59.6875         estimate D2E/DX2                !
 ! D3    D(6,1,2,5)            179.6483         estimate D2E/DX2                !
 ! D4    D(7,1,2,3)            179.7882         estimate D2E/DX2                !
 ! D5    D(7,1,2,4)            -60.24           estimate D2E/DX2                !
 ! D6    D(7,1,2,5)             59.7208         estimate D2E/DX2                !
 ! D7    D(8,1,2,3)             59.7337         estimate D2E/DX2                !
 ! D8    D(8,1,2,4)            179.7055         estimate D2E/DX2                !
 ! D9    D(8,1,2,5)            -60.3337         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=     38 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.157320    0.323163    0.427312
      2         16           0       -1.502740   -0.441629   -0.001468
      3          8           0       -2.168180    0.651794   -0.730305
      4          8           0       -1.105160   -1.603110   -0.815542
      5          8           0       -2.053230   -0.752500    1.329030
      6          9           0        0.866859    0.691973   -0.689481
      7          9           0        0.962342   -0.538681    1.131120
      8          9           0        0.029561    1.453210    1.196990
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.877381   0.000000
     3  O    2.618401   1.472952   0.000000
     4  O    2.617073   1.473033   2.494367   0.000000
     5  O    2.618526   1.473059   2.495219   2.494306   0.000000
     6  F    1.373569   2.715403   3.035579   3.028557   3.832468
     7  F    1.373383   2.714554   3.831749   3.032667   3.029614
     8  F    1.373220   2.715633   3.030974   3.831314   3.036546
                    6          7          8
     6  F    0.000000
     7  F    2.199594   0.000000
     8  F    2.199846   2.200465   0.000000
 Stoichiometry    CF3O3S(1-)
 Framework group  C1[X(CF3O3S)]
 Deg. of freedom    18
 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          6           0       -0.937015    0.000176   -0.000744
      2         16           0        0.940366    0.000306   -0.000070
      3          8           0        1.249705    1.440370    0.010477
      4          8           0        1.247496   -0.728372    1.242719
      5          8           0        1.250395   -0.712174   -1.251533
      6          9           0       -1.460035    0.621800    1.106833
      7          9           0       -1.458410   -1.270308   -0.014835
      8          9           0       -1.459836    0.648003   -1.092857
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6392086           1.5283050           1.5281355
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   156 symmetry adapted cartesian basis functions of A   symmetry.
 There are   156 symmetry adapted basis functions of A   symmetry.
   156 basis functions,   280 primitive gaussians,   156 cartesian basis functions
    37 alpha electrons       37 beta electrons
       nuclear repulsion energy       545.1296952034 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    8.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000     -0.937015      0.000176     -0.000744
    2   S      2    2.4900  1.000      0.940366      0.000306     -0.000070
    3   O      3    1.5200  1.000      1.249705      1.440370      0.010477
    4   O      4    1.5200  1.000      1.247496     -0.728372      1.242719
    5   O      5    1.5200  1.000      1.250395     -0.712174     -1.251533
    6   F      6    1.7300  1.000     -1.460035      0.621800      1.106833
    7   F      7    1.7300  1.000     -1.458410     -1.270308     -0.014835
    8   F      8    1.7300  1.000     -1.459836      0.648003     -1.092857
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      545.1340308085 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   156 RedAO= T EigKep=  3.29D-04  NBF=   156
 NBsUse=   156 1.00D-06 EigRej= -1.00D+00 NBFU=   156
 ExpMin= 4.05D-02 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=122179256.
 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.
 Inv3:  Mode=1 IEnd=     1862832.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    246.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.55D-15 for    577     59.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.66D-15 for    210.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.23D-15 for    461    356.
 Error on total polarization charges =  0.03105
 SCF Done:  E(RB3LYP) =  -961.638523356     A.U. after   12 cycles
            NFock= 12  Conv=0.23D-08     -V/T= 2.0065
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)

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

            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) (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) (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) (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 --  -89.13903 -24.76360 -24.76345 -24.76342 -19.16075
 Alpha  occ. eigenvalues --  -19.16073 -19.16058 -10.46281  -8.15980  -6.12454
 Alpha  occ. eigenvalues --   -6.12418  -6.12418  -1.32275  -1.24078  -1.24057
 Alpha  occ. eigenvalues --   -1.14725  -1.01305  -1.01290  -0.74743  -0.65098
 Alpha  occ. eigenvalues --   -0.60452  -0.60442  -0.56500  -0.49198  -0.49194
 Alpha  occ. eigenvalues --   -0.47914  -0.47911  -0.47252  -0.44952  -0.44941
 Alpha  occ. eigenvalues --   -0.43050  -0.36808  -0.36806  -0.33539  -0.33529
 Alpha  occ. eigenvalues --   -0.32374  -0.29028
 Alpha virt. eigenvalues --    0.00617   0.02650   0.03639   0.03644   0.06331
 Alpha virt. eigenvalues --    0.07384   0.07391   0.07552   0.08943   0.08953
 Alpha virt. eigenvalues --    0.10260   0.13801   0.14173   0.14177   0.17620
 Alpha virt. eigenvalues --    0.20115   0.21589   0.21599   0.22428   0.22437
 Alpha virt. eigenvalues --    0.23935   0.24822   0.24833   0.25668   0.28399
 Alpha virt. eigenvalues --    0.28755   0.28758   0.31340   0.31343   0.31818
 Alpha virt. eigenvalues --    0.33417   0.33423   0.33925   0.35300   0.37171
 Alpha virt. eigenvalues --    0.37186   0.43514   0.43736   0.43750   0.54200
 Alpha virt. eigenvalues --    0.57546   0.57554   0.65097   0.65106   0.73181
 Alpha virt. eigenvalues --    0.81495   0.87838   0.87863   0.93860   1.08714
 Alpha virt. eigenvalues --    1.08725   1.20110   1.20122   1.20475   1.23086
 Alpha virt. eigenvalues --    1.23099   1.23916   1.25157   1.25177   1.29104
 Alpha virt. eigenvalues --    1.32335   1.32374   1.41613   1.49364   1.49389
 Alpha virt. eigenvalues --    1.53027   1.57382   1.57413   1.57422   1.61113
 Alpha virt. eigenvalues --    1.61121   1.64157   1.65602   1.65607   1.73810
 Alpha virt. eigenvalues --    1.75339   1.76761   1.76772   1.77629   1.77635
 Alpha virt. eigenvalues --    1.80037   1.80604   1.80913   1.84581   1.84611
 Alpha virt. eigenvalues --    1.88865   1.88875   1.91970   1.95691   1.95701
 Alpha virt. eigenvalues --    1.98186   2.01759   2.01835   2.01956   2.11749
 Alpha virt. eigenvalues --    2.11773   2.12075   2.21753   2.21836   2.28518
 Alpha virt. eigenvalues --    2.35545   2.35586   2.68539   2.68549   2.70433
 Alpha virt. eigenvalues --    2.79883   2.88160   2.88167   3.12655   3.18730
 Alpha virt. eigenvalues --    3.18765   3.97180   4.10598   4.10614   4.18950
 Alpha virt. eigenvalues --    4.47844   5.49035   5.49101   6.22590
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.995907   0.260383  -0.115490  -0.115701  -0.115536   0.139445
     2  S    0.260383  13.790171   0.207587   0.208132   0.208134  -0.041054
     3  O   -0.115490   0.207587   8.872423  -0.127574  -0.127660   0.005487
     4  O   -0.115701   0.208132  -0.127574   8.872598  -0.127601   0.005510
     5  O   -0.115536   0.208134  -0.127660  -0.127601   8.871869   0.009922
     6  F    0.139445  -0.041054   0.005487   0.005510   0.009922   9.272798
     7  F    0.139494  -0.041218   0.009938   0.005536   0.005504  -0.041001
     8  F    0.139359  -0.041136   0.005538   0.009945   0.005527  -0.040976
               7          8
     1  C    0.139494   0.139359
     2  S   -0.041218  -0.041136
     3  O    0.009938   0.005538
     4  O    0.005536   0.009945
     5  O    0.005504   0.005527
     6  F   -0.041001  -0.040976
     7  F    9.272560  -0.040855
     8  F   -0.040855   9.272394
 Mulliken charges:
               1
     1  C    0.672138
     2  S    1.449001
     3  O   -0.730250
     4  O   -0.730845
     5  O   -0.730159
     6  F   -0.310131
     7  F   -0.309959
     8  F   -0.309796
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.672138
     2  S    1.449001
     3  O   -0.730250
     4  O   -0.730845
     5  O   -0.730159
     6  F   -0.310131
     7  F   -0.309959
     8  F   -0.309796
 Electronic spatial extent (au):  <R**2>=            878.2675
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.6896    Y=              0.0023    Z=             -0.0099  Tot=              4.6896
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -61.8105   YY=            -60.8837   ZZ=            -60.8802
   XY=              0.0016   XZ=              0.0049   YZ=             -0.0010
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.6190   YY=              0.3078   ZZ=              0.3112
   XY=              0.0016   XZ=              0.0049   YZ=             -0.0010
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -26.9767  YYY=             -5.1210  ZZZ=              0.0591  XYY=            -15.6569
  XXY=             -0.0085  XXZ=              0.0068  XZZ=            -15.6512  YZZ=              5.1179
  YYZ=             -0.0925  XYZ=             -0.0059
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -519.8796 YYYY=           -250.2218 ZZZZ=           -250.1501 XXXY=              0.0010
 XXXZ=              0.0454 YYYX=             -8.8825 YYYZ=             -0.0091 ZZZX=              0.1951
 ZZZY=              0.0034 XXYY=           -140.9590 XXZZ=           -140.9369 YYZZ=            -83.3935
 XXYZ=             -0.0205 YYXZ=             -0.1987 ZZXY=              8.8724
 N-N= 5.451340308085D+02 E-N=-3.382431374890D+03  KE= 9.553875966945D+02
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 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        6           0.027668676    0.012589377    0.006960077
      2       16           0.015597260    0.007089310    0.003889184
      3        8          -0.007584313    0.005593612   -0.005433341
      4        8          -0.000632998   -0.009016242   -0.005979907
      5        8          -0.006664970   -0.003356875    0.007636481
      6        9          -0.012452767   -0.006156782    0.012276918
      7        9          -0.013535282    0.008512871   -0.009277322
      8        9          -0.002395607   -0.015255271   -0.010072090
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027668676 RMS     0.010520398

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.018070855 RMS     0.007653305
 Search for a local minimum.
 Step number   1 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.08002   0.08017   0.10892   0.10905
     Eigenvalues ---    0.20859   0.25000   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25000   0.25000   0.50297   0.50332   0.50363
     Eigenvalues ---    0.86338   0.86349   0.86380
 RFO step:  Lambda=-3.67564393D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.01640715 RMS(Int)=  0.00045915
 Iteration  2 RMS(Cart)=  0.00040425 RMS(Int)=  0.00026458
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00026458
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.54774  -0.00078   0.00000  -0.00369  -0.00369   3.54404
    R2        2.59567  -0.01807   0.00000  -0.03567  -0.03567   2.56000
    R3        2.59532  -0.01802   0.00000  -0.03555  -0.03555   2.55977
    R4        2.59501  -0.01798   0.00000  -0.03544  -0.03544   2.55957
    R5        2.78348   0.01028   0.00000   0.01185   0.01185   2.79532
    R6        2.78363   0.01024   0.00000   0.01181   0.01181   2.79544
    R7        2.78368   0.01009   0.00000   0.01164   0.01164   2.79532
    A1        1.96108  -0.00487   0.00000  -0.01894  -0.01911   1.94197
    A2        1.96028  -0.00480   0.00000  -0.01893  -0.01910   1.94118
    A3        1.96165  -0.00480   0.00000  -0.01917  -0.01934   1.94231
    A4        1.85706   0.00538   0.00000   0.02165   0.02150   1.87856
    A5        1.85752   0.00533   0.00000   0.02106   0.02090   1.87842
    A6        1.85846   0.00521   0.00000   0.02005   0.01988   1.87834
    A7        1.78246   0.00682   0.00000   0.02694   0.02647   1.80893
    A8        1.78111   0.00677   0.00000   0.02685   0.02638   1.80749
    A9        1.78250   0.00653   0.00000   0.02557   0.02511   1.80762
   A10        2.01951  -0.00451   0.00000  -0.01723  -0.01787   2.00164
   A11        2.02056  -0.00467   0.00000  -0.01883  -0.01943   2.00114
   A12        2.01931  -0.00456   0.00000  -0.01812  -0.01872   2.00059
    D1       -1.05216  -0.00004   0.00000   0.00155   0.00153  -1.05063
    D2        1.04174   0.00010   0.00000   0.00275   0.00276   1.04451
    D3        3.13545   0.00006   0.00000   0.00248   0.00248   3.13793
    D4        3.13790  -0.00013   0.00000   0.00045   0.00045   3.13834
    D5       -1.05139   0.00000   0.00000   0.00166   0.00168  -1.04971
    D6        1.04232  -0.00003   0.00000   0.00138   0.00139   1.04371
    D7        1.04255  -0.00003   0.00000   0.00165   0.00163   1.04418
    D8        3.13645   0.00010   0.00000   0.00285   0.00286   3.13932
    D9       -1.05302   0.00007   0.00000   0.00258   0.00257  -1.05045
         Item               Value     Threshold  Converged?
 Maximum Force            0.018071     0.000450     NO 
 RMS     Force            0.007653     0.000300     NO 
 Maximum Displacement     0.045829     0.001800     NO 
 RMS     Displacement     0.016369     0.001200     NO 
 Predicted change in Energy=-1.855466D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.179827    0.333318    0.432828
      2         16           0       -1.478488   -0.430542    0.004188
      3          8           0       -2.177897    0.644637   -0.732636
      4          8           0       -1.116745   -1.607271   -0.816008
      5          8           0       -2.062580   -0.755106    1.323879
      6          9           0        0.859665    0.690120   -0.683286
      7          9           0        0.955173   -0.534874    1.125608
      8          9           0        0.027817    1.443939    1.193083
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.875426   0.000000
     3  O    2.648412   1.479221   0.000000
     4  O    2.646994   1.479281   2.490800   0.000000
     5  O    2.647078   1.479219   2.490348   2.489962   0.000000
     6  F    1.354695   2.682436   3.038303   3.033450   3.828433
     7  F    1.354571   2.681637   3.828897   3.035253   3.032268
     8  F    1.354465   2.682556   3.035203   3.828362   3.036884
                    6          7          8
     6  F    0.000000
     7  F    2.186739   0.000000
     8  F    2.186544   2.186376   0.000000
 Stoichiometry    CF3O3S(1-)
 Framework group  C1[X(CF3O3S)]
 Deg. of freedom    18
 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          6           0       -0.960265    0.000353   -0.000053
      2         16           0        0.915161    0.000252    0.000077
      3          8           0        1.264159    1.434766    0.092068
      4          8           0        1.261912   -0.797872    1.196335
      5          8           0        1.262260   -0.637892   -1.288482
      6          9           0       -1.451681    0.556477    1.133276
      7          9           0       -1.450640   -1.259482   -0.084969
      8          9           0       -1.451859    0.703209   -1.048339
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6594537           1.5347464           1.5345911
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   156 symmetry adapted cartesian basis functions of A   symmetry.
 There are   156 symmetry adapted basis functions of A   symmetry.
   156 basis functions,   280 primitive gaussians,   156 cartesian basis functions
    37 alpha electrons       37 beta electrons
       nuclear repulsion energy       546.5371574194 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    8.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000     -0.960265      0.000353     -0.000053
    2   S      2    2.4900  1.000      0.915161      0.000252      0.000077
    3   O      3    1.5200  1.000      1.264159      1.434766      0.092068
    4   O      4    1.5200  1.000      1.261912     -0.797872      1.196335
    5   O      5    1.5200  1.000      1.262260     -0.637892     -1.288482
    6   F      6    1.7300  1.000     -1.451681      0.556477      1.133276
    7   F      7    1.7300  1.000     -1.450640     -1.259482     -0.084969
    8   F      8    1.7300  1.000     -1.451859      0.703209     -1.048339
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      546.5415029081 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   156 RedAO= T EigKep=  3.34D-04  NBF=   156
 NBsUse=   156 1.00D-06 EigRej= -1.00D+00 NBFU=   156
 Initial guess from the checkpoint file:  "OTF.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999600   -0.028297   -0.000186    0.000114 Ang=  -3.24 deg.
 ExpMin= 4.05D-02 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=122179256.
 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.
 Inv3:  Mode=1 IEnd=     1872300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    240.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.33D-15 for    624     83.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.66D-15 for    242.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.78D-15 for    741    117.
 Error on total polarization charges =  0.03180
 SCF Done:  E(RB3LYP) =  -961.640752942     A.U. after   10 cycles
            NFock= 10  Conv=0.87D-08     -V/T= 2.0065
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.73
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 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        6           0.010066564    0.004575433    0.002446137
      2       16          -0.000926051   -0.000744456   -0.000328561
      3        8          -0.001357467    0.005107409   -0.002563169
      4        8           0.003130792   -0.003979142   -0.002932970
      5        8          -0.000887462   -0.000450913    0.005844457
      6        9          -0.004404645   -0.002206976    0.004533942
      7        9          -0.004814566    0.003055482   -0.003364355
      8        9          -0.000807166   -0.005356836   -0.003635481
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010066564 RMS     0.003899173

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006527674 RMS     0.003197046
 Search for a local minimum.
 Step number   2 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.23D-03 DEPred=-1.86D-03 R= 1.20D+00
 TightC=F SS=  1.41D+00  RLast= 9.87D-02 DXNew= 5.0454D-01 2.9596D-01
 Trust test= 1.20D+00 RLast= 9.87D-02 DXMaxT set to 3.00D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.08321   0.08331   0.10503   0.10518
     Eigenvalues ---    0.20398   0.20887   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25000   0.33857   0.38565   0.50312   0.50350
     Eigenvalues ---    0.82225   0.86344   0.86368
 RFO step:  Lambda=-7.39420136D-04 EMin= 2.30008065D-03
 Quartic linear search produced a step of  0.23643.
 Iteration  1 RMS(Cart)=  0.01646258 RMS(Int)=  0.00014845
 Iteration  2 RMS(Cart)=  0.00011630 RMS(Int)=  0.00011180
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00011180
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.54404   0.00006  -0.00087   0.00056  -0.00032   3.54373
    R2        2.56000  -0.00653  -0.00843  -0.01447  -0.02291   2.53709
    R3        2.55977  -0.00643  -0.00840  -0.01422  -0.02263   2.53714
    R4        2.55957  -0.00635  -0.00838  -0.01403  -0.02241   2.53716
    R5        2.79532   0.00564   0.00280   0.00760   0.01040   2.80573
    R6        2.79544   0.00555   0.00279   0.00748   0.01027   2.80570
    R7        2.79532   0.00566   0.00275   0.00765   0.01040   2.80572
    A1        1.94197  -0.00176  -0.00452  -0.00767  -0.01231   1.92967
    A2        1.94118  -0.00193  -0.00452  -0.00852  -0.01316   1.92802
    A3        1.94231  -0.00180  -0.00457  -0.00779  -0.01249   1.92982
    A4        1.87856   0.00195   0.00508   0.00839   0.01336   1.89192
    A5        1.87842   0.00191   0.00494   0.00834   0.01317   1.89159
    A6        1.87834   0.00199   0.00470   0.00878   0.01336   1.89170
    A7        1.80893  -0.00299   0.00626  -0.01633  -0.01025   1.79867
    A8        1.80749  -0.00325   0.00624  -0.01725  -0.01119   1.79630
    A9        1.80762  -0.00311   0.00594  -0.01663  -0.01087   1.79675
   A10        2.00164   0.00236  -0.00423   0.01261   0.00813   2.00977
   A11        2.00114   0.00221  -0.00459   0.01147   0.00664   2.00777
   A12        2.00059   0.00248  -0.00443   0.01379   0.00912   2.00971
    D1       -1.05063  -0.00004   0.00036  -0.00213  -0.00176  -1.05239
    D2        1.04451  -0.00003   0.00065  -0.00221  -0.00155   1.04296
    D3        3.13793   0.00006   0.00059  -0.00105  -0.00046   3.13747
    D4        3.13834  -0.00003   0.00011  -0.00185  -0.00175   3.13659
    D5       -1.04971  -0.00002   0.00040  -0.00194  -0.00154  -1.05125
    D6        1.04371   0.00007   0.00033  -0.00078  -0.00045   1.04327
    D7        1.04418  -0.00003   0.00039  -0.00199  -0.00161   1.04257
    D8        3.13932  -0.00002   0.00068  -0.00207  -0.00140   3.13792
    D9       -1.05045   0.00007   0.00061  -0.00091  -0.00031  -1.05076
         Item               Value     Threshold  Converged?
 Maximum Force            0.006528     0.000450     NO 
 RMS     Force            0.003197     0.000300     NO 
 Maximum Displacement     0.037024     0.001800     NO 
 RMS     Displacement     0.016533     0.001200     NO 
 Predicted change in Energy=-4.659566D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.181784    0.334140    0.433166
      2         16           0       -1.476325   -0.429817    0.004634
      3          8           0       -2.166878    0.658790   -0.731899
      4          8           0       -1.097153   -1.606355   -0.817778
      5          8           0       -2.049521   -0.749304    1.336465
      6          9           0        0.843373    0.681376   -0.682284
      7          9           0        0.937128   -0.538013    1.119732
      8          9           0        0.014364    1.433403    1.185620
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.875259   0.000000
     3  O    2.641778   1.484726   0.000000
     4  O    2.639331   1.484714   2.506506   0.000000
     5  O    2.639796   1.484722   2.504922   2.506453   0.000000
     6  F    1.342573   2.662256   3.010745   3.002951   3.806709
     7  F    1.342598   2.660810   3.807326   3.005596   3.001948
     8  F    1.342607   2.662417   3.005781   3.806468   3.007754
                    6          7          8
     6  F    0.000000
     7  F    2.177834   0.000000
     8  F    2.177583   2.177685   0.000000
 Stoichiometry    CF3O3S(1-)
 Framework group  C1[X(CF3O3S)]
 Deg. of freedom    18
 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          6           0       -0.962957    0.000401    0.000455
      2         16           0        0.912302   -0.000386    0.000127
      3          8           0        1.248259    0.781392    1.216830
      4          8           0        1.243687   -1.446076    0.067511
      5          8           0        1.244984    0.663927   -1.285334
      6          9           0       -1.434543   -0.581235    1.114819
      7          9           0       -1.432892   -0.674116   -1.061033
      8          9           0       -1.434181    1.256441   -0.053432
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6523105           1.5574920           1.5571442
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   156 symmetry adapted cartesian basis functions of A   symmetry.
 There are   156 symmetry adapted basis functions of A   symmetry.
   156 basis functions,   280 primitive gaussians,   156 cartesian basis functions
    37 alpha electrons       37 beta electrons
       nuclear repulsion energy       548.2216295314 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    8.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000     -0.962957      0.000401      0.000455
    2   S      2    2.4900  1.000      0.912302     -0.000386      0.000127
    3   O      3    1.5200  1.000      1.248259      0.781392      1.216830
    4   O      4    1.5200  1.000      1.243687     -1.446076      0.067511
    5   O      5    1.5200  1.000      1.244984      0.663927     -1.285334
    6   F      6    1.7300  1.000     -1.434543     -0.581235      1.114819
    7   F      7    1.7300  1.000     -1.432892     -0.674116     -1.061033
    8   F      8    1.7300  1.000     -1.434181      1.256441     -0.053432
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      548.2259401271 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   156 RedAO= T EigKep=  3.31D-04  NBF=   156
 NBsUse=   156 1.00D-06 EigRej= -1.00D+00 NBFU=   156
 Initial guess from the checkpoint file:  "OTF.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.892323   -0.451398    0.000024    0.000143 Ang= -53.67 deg.
 ExpMin= 4.05D-02 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=122179256.
 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.
 Inv3:  Mode=1 IEnd=     1881792.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    438.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.33D-15 for    654    196.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.33D-15 for    370.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.92D-14 for    629    628.
 Error on total polarization charges =  0.03194
 SCF Done:  E(RB3LYP) =  -961.640985506     A.U. after   10 cycles
            NFock= 10  Conv=0.39D-08     -V/T= 2.0064
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.70
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 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        6          -0.004104752   -0.001769838   -0.001076541
      2       16           0.003246284    0.001767379    0.000838320
      3        8          -0.001472519   -0.000427572   -0.000595454
      4        8          -0.001675138   -0.001076121   -0.000517176
      5        8          -0.001620790   -0.000992937   -0.000097299
      6        9           0.002328896    0.001140167   -0.001802478
      7        9           0.002621286   -0.001134200    0.001555566
      8        9           0.000676733    0.002493122    0.001695063
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004104752 RMS     0.001781403

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003609609 RMS     0.001786842
 Search for a local minimum.
 Step number   3 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE= -2.33D-04 DEPred=-4.66D-04 R= 4.99D-01
 Trust test= 4.99D-01 RLast= 5.86D-02 DXMaxT set to 3.00D-01
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.08528   0.08545   0.10668   0.10684
     Eigenvalues ---    0.20275   0.23897   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25167   0.33378   0.47009   0.50314   0.50352
     Eigenvalues ---    0.79594   0.86344   0.86369
 RFO step:  Lambda=-5.21449178D-05 EMin= 2.30013034D-03
 Quartic linear search produced a step of -0.33000.
 Iteration  1 RMS(Cart)=  0.00926175 RMS(Int)=  0.00002817
 Iteration  2 RMS(Cart)=  0.00002516 RMS(Int)=  0.00000826
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000826
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.54373   0.00173   0.00010   0.00590   0.00600   3.54973
    R2        2.53709   0.00294   0.00756  -0.00227   0.00529   2.54239
    R3        2.53714   0.00300   0.00747  -0.00209   0.00538   2.54252
    R4        2.53716   0.00292   0.00739  -0.00213   0.00526   2.54242
    R5        2.80573   0.00066  -0.00343   0.00368   0.00024   2.80597
    R6        2.80570   0.00072  -0.00339   0.00368   0.00029   2.80600
    R7        2.80572   0.00075  -0.00343   0.00377   0.00033   2.80605
    A1        1.92967   0.00141   0.00406   0.00049   0.00456   1.93423
    A2        1.92802   0.00163   0.00434   0.00087   0.00522   1.93324
    A3        1.92982   0.00115   0.00412  -0.00036   0.00378   1.93360
    A4        1.89192  -0.00155  -0.00441  -0.00048  -0.00487   1.88705
    A5        1.89159  -0.00137  -0.00435  -0.00033  -0.00466   1.88694
    A6        1.89170  -0.00144  -0.00441  -0.00022  -0.00462   1.88708
    A7        1.79867   0.00268   0.00338   0.00224   0.00562   1.80429
    A8        1.79630   0.00361   0.00369   0.00431   0.00799   1.80430
    A9        1.79675   0.00321   0.00359   0.00347   0.00705   1.80380
   A10        2.00977  -0.00229  -0.00268  -0.00239  -0.00509   2.00468
   A11        2.00777  -0.00206  -0.00219  -0.00194  -0.00414   2.00364
   A12        2.00971  -0.00254  -0.00301  -0.00293  -0.00595   2.00376
    D1       -1.05239   0.00007   0.00058   0.00412   0.00471  -1.04768
    D2        1.04296   0.00007   0.00051   0.00411   0.00462   1.04758
    D3        3.13747  -0.00002   0.00015   0.00398   0.00414  -3.14158
    D4        3.13659   0.00003   0.00058   0.00384   0.00442   3.14101
    D5       -1.05125   0.00002   0.00051   0.00383   0.00433  -1.04691
    D6        1.04327  -0.00006   0.00015   0.00370   0.00385   1.04712
    D7        1.04257   0.00002   0.00053   0.00380   0.00433   1.04690
    D8        3.13792   0.00002   0.00046   0.00378   0.00424  -3.14103
    D9       -1.05076  -0.00006   0.00010   0.00365   0.00376  -1.04700
         Item               Value     Threshold  Converged?
 Maximum Force            0.003610     0.000450     NO 
 RMS     Force            0.001787     0.000300     NO 
 Maximum Displacement     0.021787     0.001800     NO 
 RMS     Displacement     0.009263     0.001200     NO 
 Predicted change in Energy=-9.981691D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.184318    0.335236    0.433801
      2         16           0       -1.476577   -0.430106    0.004616
      3          8           0       -2.172799    0.652602   -0.735528
      4          8           0       -1.108683   -1.611135   -0.816761
      5          8           0       -2.059253   -0.751532    1.332056
      6          9           0        0.850474    0.688285   -0.680480
      7          9           0        0.947605   -0.534961    1.119633
      8          9           0        0.021687    1.435831    1.190318
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.878435   0.000000
     3  O    2.650293   1.484855   0.000000
     4  O    2.650305   1.484869   2.502688   0.000000
     5  O    2.649819   1.484899   2.501877   2.501983   0.000000
     6  F    1.345373   2.671202   3.023985   3.023938   3.819671
     7  F    1.345443   2.670377   3.819535   3.022597   3.022123
     8  F    1.345391   2.670657   3.022930   3.819700   3.022410
                    6          7          8
     6  F    0.000000
     7  F    2.178571   0.000000
     8  F    2.178439   2.178610   0.000000
 Stoichiometry    CF3O3S(1-)
 Framework group  C1[X(CF3O3S)]
 Deg. of freedom    18
 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          6           0       -0.965513    0.000020    0.000136
      2         16           0        0.912922    0.000028    0.000322
      3          8           0        1.256414    1.259389    0.708008
      4          8           0        1.256429   -1.243142    0.736099
      5          8           0        1.255929   -0.016087   -1.444327
      6          9           0       -1.443901    0.014061    1.257505
      7          9           0       -1.442487   -1.096371   -0.616825
      8          9           0       -1.442930    1.082104   -0.641147
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6555572           1.5442685           1.5440500
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   156 symmetry adapted cartesian basis functions of A   symmetry.
 There are   156 symmetry adapted basis functions of A   symmetry.
   156 basis functions,   280 primitive gaussians,   156 cartesian basis functions
    37 alpha electrons       37 beta electrons
       nuclear repulsion energy       547.1393789616 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    8.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000     -0.965513      0.000020      0.000136
    2   S      2    2.4900  1.000      0.912922      0.000028      0.000322
    3   O      3    1.5200  1.000      1.256414      1.259389      0.708008
    4   O      4    1.5200  1.000      1.256429     -1.243142      0.736099
    5   O      5    1.5200  1.000      1.255929     -0.016087     -1.444327
    6   F      6    1.7300  1.000     -1.443901      0.014061      1.257505
    7   F      7    1.7300  1.000     -1.442487     -1.096371     -0.616825
    8   F      8    1.7300  1.000     -1.442930      1.082104     -0.641147
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      547.1437056659 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   156 RedAO= T EigKep=  3.35D-04  NBF=   156
 NBsUse=   156 1.00D-06 EigRej= -1.00D+00 NBFU=   156
 Initial guess from the checkpoint file:  "OTF.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.970154    0.242488    0.000103   -0.000220 Ang=  28.07 deg.
 ExpMin= 4.05D-02 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=122179256.
 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.
 Inv3:  Mode=1 IEnd=     1858107.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.11D-15 for     96.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.33D-15 for    580      6.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    104.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.55D-15 for    578    201.
 Error on total polarization charges =  0.03203
 SCF Done:  E(RB3LYP) =  -961.641071776     A.U. after    9 cycles
            NFock=  9  Conv=0.56D-08     -V/T= 2.0065
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 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        6          -0.000054814   -0.000077588   -0.000028936
      2       16          -0.000429582   -0.000247122    0.000060192
      3        8           0.000103421    0.000388627   -0.000244670
      4        8           0.000380429   -0.000091987   -0.000300200
      5        8          -0.000100747   -0.000046030    0.000476064
      6        9           0.000076721    0.000051762   -0.000569362
      7        9           0.000231958   -0.000426868    0.000272148
      8        9          -0.000207385    0.000449207    0.000334763
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000569362 RMS     0.000285962

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000618392 RMS     0.000315364
 Search for a local minimum.
 Step number   4 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -8.63D-05 DEPred=-9.98D-05 R= 8.64D-01
 TightC=F SS=  1.41D+00  RLast= 2.53D-02 DXNew= 5.0454D-01 7.5786D-02
 Trust test= 8.64D-01 RLast= 2.53D-02 DXMaxT set to 3.00D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.08454   0.08466   0.10545   0.10580
     Eigenvalues ---    0.20201   0.24471   0.24860   0.25000   0.25000
     Eigenvalues ---    0.25310   0.40197   0.48121   0.50313   0.50378
     Eigenvalues ---    0.74092   0.86360   0.86368
 RFO step:  Lambda=-7.93041816D-06 EMin= 2.30442959D-03
 Quartic linear search produced a step of -0.06242.
 Iteration  1 RMS(Cart)=  0.00607510 RMS(Int)=  0.00001617
 Iteration  2 RMS(Cart)=  0.00001646 RMS(Int)=  0.00000099
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000099
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.54973   0.00004  -0.00037   0.00071   0.00034   3.55007
    R2        2.54239   0.00053  -0.00033   0.00149   0.00116   2.54354
    R3        2.54252   0.00054  -0.00034   0.00151   0.00117   2.54369
    R4        2.54242   0.00058  -0.00033   0.00155   0.00123   2.54365
    R5        2.80597   0.00035  -0.00002   0.00037   0.00035   2.80632
    R6        2.80600   0.00033  -0.00002   0.00035   0.00033   2.80633
    R7        2.80605   0.00049  -0.00002   0.00052   0.00050   2.80655
    A1        1.93423  -0.00042  -0.00028  -0.00123  -0.00151   1.93272
    A2        1.93324  -0.00006  -0.00033   0.00036   0.00003   1.93327
    A3        1.93360  -0.00012  -0.00024  -0.00001  -0.00025   1.93335
    A4        1.88705   0.00022   0.00030   0.00022   0.00053   1.88758
    A5        1.88694   0.00025   0.00029   0.00036   0.00065   1.88758
    A6        1.88708   0.00014   0.00029   0.00034   0.00063   1.88772
    A7        1.80429  -0.00056  -0.00035  -0.00117  -0.00152   1.80278
    A8        1.80430  -0.00062  -0.00050  -0.00108  -0.00158   1.80272
    A9        1.80380  -0.00012  -0.00044   0.00103   0.00059   1.80439
   A10        2.00468   0.00026   0.00032  -0.00066  -0.00034   2.00434
   A11        2.00364   0.00032   0.00026   0.00070   0.00096   2.00460
   A12        2.00376   0.00038   0.00037   0.00087   0.00124   2.00500
    D1       -1.04768   0.00009  -0.00029  -0.00898  -0.00928  -1.05696
    D2        1.04758  -0.00011  -0.00029  -0.01064  -0.01093   1.03665
    D3       -3.14158   0.00001  -0.00026  -0.00970  -0.00996   3.13165
    D4        3.14101   0.00012  -0.00028  -0.00869  -0.00897   3.13204
    D5       -1.04691  -0.00008  -0.00027  -0.01035  -0.01062  -1.05753
    D6        1.04712   0.00004  -0.00024  -0.00941  -0.00965   1.03747
    D7        1.04690   0.00005  -0.00027  -0.00935  -0.00962   1.03728
    D8       -3.14103  -0.00014  -0.00026  -0.01101  -0.01127   3.13089
    D9       -1.04700  -0.00002  -0.00023  -0.01007  -0.01030  -1.05730
         Item               Value     Threshold  Converged?
 Maximum Force            0.000618     0.000450     NO 
 RMS     Force            0.000315     0.000300     NO 
 Maximum Displacement     0.013804     0.001800     NO 
 RMS     Displacement     0.006077     0.001200     NO 
 Predicted change in Energy=-2.480311D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.184147    0.335074    0.434069
      2         16           0       -1.477005   -0.430356    0.005247
      3          8           0       -2.173605    0.655525   -0.730253
      4          8           0       -1.107332   -1.606822   -0.822175
      5          8           0       -2.057624   -0.757578    1.332466
      6          9           0        0.851895    0.680980   -0.682236
      7          9           0        0.945354   -0.533094    1.125976
      8          9           0        0.020942    1.440490    1.184563
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.878615   0.000000
     3  O    2.649024   1.485042   0.000000
     4  O    2.648967   1.485044   2.502719   0.000000
     5  O    2.650762   1.485161   2.503022   2.503347   0.000000
     6  F    1.345985   2.670482   3.025988   3.015326   3.820180
     7  F    1.346064   2.671032   3.819203   3.026831   3.018428
     8  F    1.346039   2.671085   3.016410   3.819176   3.028830
                    6          7          8
     6  F    0.000000
     7  F    2.179987   0.000000
     8  F    2.179972   2.180139   0.000000
 Stoichiometry    CF3O3S(1-)
 Framework group  C1[X(CF3O3S)]
 Deg. of freedom    18
 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          6           0       -0.965416    0.000407   -0.000110
      2         16           0        0.913199    0.000029   -0.000090
      3          8           0        1.254552   -0.243424    1.424536
      4          8           0        1.254320   -1.112847   -0.922314
      5          8           0        1.257251    1.354911   -0.501714
      6          9           0       -1.442234   -1.184273    0.425160
      7          9           0       -1.442659    0.224289   -1.238659
      8          9           0       -1.442626    0.960870    0.813280
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6528902           1.5446591           1.5445585
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   156 symmetry adapted cartesian basis functions of A   symmetry.
 There are   156 symmetry adapted basis functions of A   symmetry.
   156 basis functions,   280 primitive gaussians,   156 cartesian basis functions
    37 alpha electrons       37 beta electrons
       nuclear repulsion energy       547.0627899599 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    8.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000     -0.965416      0.000407     -0.000110
    2   S      2    2.4900  1.000      0.913199      0.000029     -0.000090
    3   O      3    1.5200  1.000      1.254552     -0.243424      1.424536
    4   O      4    1.5200  1.000      1.254320     -1.112847     -0.922314
    5   O      5    1.5200  1.000      1.257251      1.354911     -0.501714
    6   F      6    1.7300  1.000     -1.442234     -1.184273      0.425160
    7   F      7    1.7300  1.000     -1.442659      0.224289     -1.238659
    8   F      8    1.7300  1.000     -1.442626      0.960870      0.813280
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      547.0671174316 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   156 RedAO= T EigKep=  3.35D-04  NBF=   156
 NBsUse=   156 1.00D-06 EigRej= -1.00D+00 NBFU=   156
 Initial guess from the checkpoint file:  "OTF.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.816220   -0.577741    0.000079    0.000108 Ang= -70.58 deg.
 Keep R1 ints in memory in canonical form, NReq=122179256.
 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.
 Inv3:  Mode=1 IEnd=     1834572.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.33D-15 for     50.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.11D-15 for    595    105.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for     50.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.78D-15 for    637    442.
 Error on total polarization charges =  0.03202
 SCF Done:  E(RB3LYP) =  -961.641055704     A.U. after    8 cycles
            NFock=  8  Conv=0.99D-08     -V/T= 2.0065
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 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        6          -0.000119900   -0.000034634    0.000067840
      2       16           0.000090118    0.000353646    0.000026179
      3        8          -0.000055701   -0.000127025   -0.000019685
      4        8          -0.000049146   -0.000225240   -0.000099970
      5        8          -0.000005558   -0.000008009    0.000024043
      6        9           0.000001733    0.000127677    0.000075182
      7        9          -0.000005034    0.000034771   -0.000083585
      8        9           0.000143488   -0.000121187    0.000009995
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000353646 RMS     0.000112369

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000278405 RMS     0.000109643
 Search for a local minimum.
 Step number   5 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE=  1.61D-05 DEPred=-2.48D-06 R=-6.48D+00
 Trust test=-6.48D+00 RLast= 3.05D-02 DXMaxT set to 1.50D-01
 ITU= -1  1  0  1  0
     Eigenvalues ---    0.00340   0.08469   0.08480   0.10301   0.10675
     Eigenvalues ---    0.19978   0.24206   0.24698   0.25000   0.25104
     Eigenvalues ---    0.26157   0.41476   0.49910   0.50330   0.51082
     Eigenvalues ---    0.66553   0.86329   0.87163
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     5    4
 RFO step:  Lambda=-5.91945084D-06.
 DidBck=F Rises=T En-DIIS coefs:    1.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00763616 RMS(Int)=  0.00002459
 Iteration  2 RMS(Cart)=  0.00002552 RMS(Int)=  0.00000000
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55007   0.00004   0.00000   0.00034   0.00034   3.55041
    R2        2.54354  -0.00003   0.00000   0.00020   0.00020   2.54374
    R3        2.54369  -0.00007   0.00000   0.00016   0.00016   2.54385
    R4        2.54365  -0.00011   0.00000   0.00014   0.00014   2.54378
    R5        2.80632  -0.00006   0.00000   0.00014   0.00014   2.80647
    R6        2.80633   0.00023   0.00000   0.00031   0.00031   2.80664
    R7        2.80655   0.00002   0.00000   0.00023   0.00023   2.80678
    A1        1.93272   0.00013   0.00000  -0.00007  -0.00007   1.93265
    A2        1.93327  -0.00002   0.00000  -0.00002  -0.00002   1.93325
    A3        1.93335   0.00018   0.00000   0.00029   0.00029   1.93364
    A4        1.88758  -0.00004   0.00000   0.00005   0.00005   1.88763
    A5        1.88758  -0.00015   0.00000  -0.00015  -0.00015   1.88743
    A6        1.88772  -0.00010   0.00000  -0.00011  -0.00011   1.88760
    A7        1.80278   0.00028   0.00000   0.00022   0.00022   1.80299
    A8        1.80272   0.00020   0.00000   0.00002   0.00002   1.80274
    A9        1.80439  -0.00006   0.00000  -0.00001  -0.00001   1.80438
   A10        2.00434  -0.00014   0.00000  -0.00030  -0.00030   2.00404
   A11        2.00460  -0.00007   0.00000   0.00016   0.00016   2.00475
   A12        2.00500  -0.00010   0.00000  -0.00002  -0.00002   2.00498
    D1       -1.05696   0.00004   0.00000   0.01318   0.01318  -1.04378
    D2        1.03665   0.00008   0.00000   0.01295   0.01295   1.04959
    D3        3.13165   0.00003   0.00000   0.01292   0.01292  -3.13862
    D4        3.13204   0.00003   0.00000   0.01317   0.01317  -3.13797
    D5       -1.05753   0.00007   0.00000   0.01294   0.01294  -1.04460
    D6        1.03747   0.00001   0.00000   0.01291   0.01291   1.05038
    D7        1.03728   0.00005   0.00000   0.01314   0.01314   1.05041
    D8        3.13089   0.00009   0.00000   0.01290   0.01290  -3.13940
    D9       -1.05730   0.00004   0.00000   0.01288   0.01288  -1.04442
         Item               Value     Threshold  Converged?
 Maximum Force            0.000278     0.000450     YES
 RMS     Force            0.000110     0.000300     YES
 Maximum Displacement     0.016092     0.001800     NO 
 RMS     Displacement     0.007636     0.001200     NO 
 Predicted change in Energy=-2.960486D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.184201    0.335146    0.434164
      2         16           0       -1.477111   -0.430332    0.005254
      3          8           0       -2.170810    0.652575   -0.737491
      4          8           0       -1.107056   -1.611433   -0.815664
      5          8           0       -2.061186   -0.750381    1.332845
      6          9           0        0.847998    0.689496   -0.681974
      7          9           0        0.948957   -0.536325    1.118128
      8          9           0        0.021779    1.435475    1.192393
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.878797   0.000000
     3  O    2.649455   1.485118   0.000000
     4  O    2.649261   1.485209   2.502681   0.000000
     5  O    2.650991   1.485284   2.503316   2.503570   0.000000
     6  F    1.346089   2.670661   3.019545   3.022314   3.820483
     7  F    1.346150   2.671241   3.819653   3.020364   3.025373
     8  F    1.346112   2.671555   3.024043   3.819714   3.022654
                    6          7          8
     6  F    0.000000
     7  F    2.180183   0.000000
     8  F    2.179994   2.180177   0.000000
 Stoichiometry    CF3O3S(1-)
 Framework group  C1[X(CF3O3S)]
 Deg. of freedom    18
 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          6           0       -0.965518    0.000388    0.000024
      2         16           0        0.913279    0.000180    0.000009
      3          8           0        1.254966   -0.666338    1.282421
      4          8           0        1.254588   -0.778558   -1.217743
      5          8           0        1.257224    1.443646   -0.064632
      6          9           0       -1.442185   -1.257044    0.060088
      7          9           0       -1.442771    0.576835   -1.118931
      8          9           0       -1.443218    0.680741    1.058769
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6526137           1.5443203           1.5441514
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   156 symmetry adapted cartesian basis functions of A   symmetry.
 There are   156 symmetry adapted basis functions of A   symmetry.
   156 basis functions,   280 primitive gaussians,   156 cartesian basis functions
    37 alpha electrons       37 beta electrons
       nuclear repulsion energy       547.0134208012 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 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.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    8.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000     -0.965518      0.000388      0.000024
    2   S      2    2.4900  1.000      0.913279      0.000180      0.000009
    3   O      3    1.5200  1.000      1.254966     -0.666338      1.282421
    4   O      4    1.5200  1.000      1.254588     -0.778558     -1.217743
    5   O      5    1.5200  1.000      1.257224      1.443646     -0.064632
    6   F      6    1.7300  1.000     -1.442185     -1.257044      0.060088
    7   F      7    1.7300  1.000     -1.442771      0.576835     -1.118931
    8   F      8    1.7300  1.000     -1.443218      0.680741      1.058769
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      547.0177488994 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   156 RedAO= T EigKep=  3.35D-04  NBF=   156
 NBsUse=   156 1.00D-06 EigRej= -1.00D+00 NBFU=   156
 Initial guess from the checkpoint file:  "OTF.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.988475   -0.151382    0.000009   -0.000058 Ang= -17.41 deg.
 Keep R1 ints in memory in canonical form, NReq=122179256.
 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.
 Inv3:  Mode=1 IEnd=     1872300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    570.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.55D-15 for    575    195.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.33D-15 for    213.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.05D-15 for    763    628.
 Error on total polarization charges =  0.03199
 SCF Done:  E(RB3LYP) =  -961.641084130     A.U. after    8 cycles
            NFock=  8  Conv=0.81D-08     -V/T= 2.0065
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 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        6           0.000008149   -0.000080501    0.000026714
      2       16           0.000025531   -0.000235947   -0.000118289
      3        8          -0.000075119    0.000141826    0.000108506
      4        8           0.000107452    0.000046085    0.000035465
      5        8          -0.000029260    0.000077737   -0.000094417
      6        9          -0.000065368   -0.000029398    0.000133913
      7        9          -0.000040022    0.000186882   -0.000070431
      8        9           0.000068636   -0.000106684   -0.000021460
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000235947 RMS     0.000097245

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000194694 RMS     0.000093868
 Search for a local minimum.
 Step number   6 out of a maximum of   38
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6
 DE= -2.84D-05 DEPred=-2.96D-06 R= 9.60D+00
 TightC=F SS=  1.41D+00  RLast= 3.90D-02 DXNew= 2.5227D-01 1.1702D-01
 Trust test= 9.60D+00 RLast= 3.90D-02 DXMaxT set to 1.50D-01
 ITU=  1 -1  1  0  1  0
     Eigenvalues ---    0.00333   0.08440   0.08476   0.10563   0.11806
     Eigenvalues ---    0.19851   0.23271   0.24596   0.25010   0.25105
     Eigenvalues ---    0.27193   0.47156   0.50068   0.50493   0.51541
     Eigenvalues ---    0.67102   0.86902   0.87502
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     6    5    4
 RFO step:  Lambda=-7.10027642D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    0.95938   -0.00455    0.04517
 Iteration  1 RMS(Cart)=  0.00044853 RMS(Int)=  0.00000013
 Iteration  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55041  -0.00002  -0.00003   0.00003   0.00000   3.55041
    R2        2.54374  -0.00014  -0.00006  -0.00008  -0.00014   2.54360
    R3        2.54385  -0.00018  -0.00006  -0.00014  -0.00020   2.54365
    R4        2.54378  -0.00012  -0.00006  -0.00004  -0.00010   2.54368
    R5        2.80647   0.00008  -0.00002   0.00013   0.00011   2.80657
    R6        2.80664  -0.00004  -0.00003   0.00005   0.00003   2.80666
    R7        2.80678  -0.00008  -0.00003   0.00001  -0.00002   2.80676
    A1        1.93265  -0.00005   0.00007  -0.00031  -0.00024   1.93241
    A2        1.93325   0.00016  -0.00000   0.00051   0.00051   1.93376
    A3        1.93364   0.00010  -0.00000   0.00036   0.00036   1.93400
    A4        1.88763  -0.00006  -0.00003  -0.00017  -0.00019   1.88744
    A5        1.88743  -0.00003  -0.00002  -0.00010  -0.00013   1.88731
    A6        1.88760  -0.00012  -0.00002  -0.00032  -0.00034   1.88726
    A7        1.80299  -0.00006   0.00006  -0.00024  -0.00018   1.80281
    A8        1.80274  -0.00019   0.00007  -0.00050  -0.00043   1.80231
    A9        1.80438   0.00005  -0.00003   0.00016   0.00013   1.80451
   A10        2.00404   0.00017   0.00003   0.00065   0.00068   2.00472
   A11        2.00475  -0.00010  -0.00005  -0.00062  -0.00067   2.00408
   A12        2.00498   0.00008  -0.00006   0.00040   0.00034   2.00532
    D1       -1.04378  -0.00007  -0.00012  -0.00037  -0.00049  -1.04427
    D2        1.04959   0.00001  -0.00003   0.00005   0.00002   1.04961
    D3       -3.13862   0.00004  -0.00008   0.00035   0.00027  -3.13834
    D4       -3.13797  -0.00006  -0.00013  -0.00029  -0.00042  -3.13839
    D5       -1.04460   0.00002  -0.00005   0.00013   0.00008  -1.04451
    D6        1.05038   0.00005  -0.00009   0.00043   0.00034   1.05072
    D7        1.05041  -0.00008  -0.00010  -0.00047  -0.00056   1.04985
    D8       -3.13940   0.00000  -0.00001  -0.00005  -0.00006  -3.13946
    D9       -1.04442   0.00004  -0.00006   0.00025   0.00020  -1.04423
         Item               Value     Threshold  Converged?
 Maximum Force            0.000195     0.000450     YES
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.001121     0.001800     YES
 RMS     Displacement     0.000449     0.001200     YES
 Predicted change in Energy=-3.550025D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8788         -DE/DX =    0.0                 !
 ! R2    R(1,6)                  1.3461         -DE/DX =   -0.0001              !
 ! R3    R(1,7)                  1.3462         -DE/DX =   -0.0002              !
 ! R4    R(1,8)                  1.3461         -DE/DX =   -0.0001              !
 ! R5    R(2,3)                  1.4851         -DE/DX =    0.0001              !
 ! R6    R(2,4)                  1.4852         -DE/DX =    0.0                 !
 ! R7    R(2,5)                  1.4853         -DE/DX =   -0.0001              !
 ! A1    A(2,1,6)              110.7327         -DE/DX =   -0.0001              !
 ! A2    A(2,1,7)              110.7673         -DE/DX =    0.0002              !
 ! A3    A(2,1,8)              110.7895         -DE/DX =    0.0001              !
 ! A4    A(6,1,7)              108.1534         -DE/DX =   -0.0001              !
 ! A5    A(6,1,8)              108.1419         -DE/DX =    0.0                 !
 ! A6    A(7,1,8)              108.1516         -DE/DX =   -0.0001              !
 ! A7    A(1,2,3)              103.304          -DE/DX =   -0.0001              !
 ! A8    A(1,2,4)              103.2894         -DE/DX =   -0.0002              !
 ! A9    A(1,2,5)              103.3831         -DE/DX =    0.0                 !
 ! A10   A(3,2,4)              114.823          -DE/DX =    0.0002              !
 ! A11   A(3,2,5)              114.864          -DE/DX =   -0.0001              !
 ! A12   A(4,2,5)              114.8767         -DE/DX =    0.0001              !
 ! D1    D(6,1,2,3)            -59.8042         -DE/DX =   -0.0001              !
 ! D2    D(6,1,2,4)             60.1373         -DE/DX =    0.0                 !
 ! D3    D(6,1,2,5)           -179.8294         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,3)           -179.7925         -DE/DX =   -0.0001              !
 ! D5    D(7,1,2,4)            -59.851          -DE/DX =    0.0                 !
 ! D6    D(7,1,2,5)             60.1823         -DE/DX =    0.0                 !
 ! D7    D(8,1,2,3)             60.1842         -DE/DX =   -0.0001              !
 ! D8    D(8,1,2,4)           -179.8742         -DE/DX =    0.0                 !
 ! D9    D(8,1,2,5)            -59.8409         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.184201    0.335146    0.434164
      2         16           0       -1.477111   -0.430332    0.005254
      3          8           0       -2.170810    0.652575   -0.737491
      4          8           0       -1.107056   -1.611433   -0.815664
      5          8           0       -2.061186   -0.750381    1.332845
      6          9           0        0.847998    0.689496   -0.681974
      7          9           0        0.948957   -0.536325    1.118128
      8          9           0        0.021779    1.435475    1.192393
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.878797   0.000000
     3  O    2.649455   1.485118   0.000000
     4  O    2.649261   1.485209   2.502681   0.000000
     5  O    2.650991   1.485284   2.503316   2.503570   0.000000
     6  F    1.346089   2.670661   3.019545   3.022314   3.820483
     7  F    1.346150   2.671241   3.819653   3.020364   3.025373
     8  F    1.346112   2.671555   3.024043   3.819714   3.022654
                    6          7          8
     6  F    0.000000
     7  F    2.180183   0.000000
     8  F    2.179994   2.180177   0.000000
 Stoichiometry    CF3O3S(1-)
 Framework group  C1[X(CF3O3S)]
 Deg. of freedom    18
 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          6           0       -0.965518    0.000388    0.000024
      2         16           0        0.913279    0.000180    0.000009
      3          8           0        1.254966   -0.666338    1.282421
      4          8           0        1.254588   -0.778558   -1.217743
      5          8           0        1.257224    1.443646   -0.064632
      6          9           0       -1.442185   -1.257044    0.060088
      7          9           0       -1.442771    0.576835   -1.118931
      8          9           0       -1.443218    0.680741    1.058769
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6526137           1.5443203           1.5441514

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

            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) (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) (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) (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 --  -89.13493 -24.76925 -24.76919 -24.76919 -19.15788
 Alpha  occ. eigenvalues --  -19.15775 -19.15775 -10.46594  -8.15586  -6.12036
 Alpha  occ. eigenvalues --   -6.12031  -6.12031  -1.34127  -1.25495  -1.25491
 Alpha  occ. eigenvalues --   -1.13745  -1.00438  -1.00432  -0.75128  -0.65948
 Alpha  occ. eigenvalues --   -0.61777  -0.61776  -0.56608  -0.49721  -0.49717
 Alpha  occ. eigenvalues --   -0.47959  -0.47956  -0.47146  -0.45714  -0.45711
 Alpha  occ. eigenvalues --   -0.43688  -0.36290  -0.36288  -0.32939  -0.32933
 Alpha  occ. eigenvalues --   -0.32043  -0.28640
 Alpha virt. eigenvalues --    0.00744   0.02738   0.03838   0.03838   0.06629
 Alpha virt. eigenvalues --    0.07564   0.07704   0.07705   0.09264   0.09265
 Alpha virt. eigenvalues --    0.10603   0.13645   0.14400   0.14404   0.18895
 Alpha virt. eigenvalues --    0.20261   0.21537   0.21543   0.22570   0.22580
 Alpha virt. eigenvalues --    0.23934   0.24856   0.24864   0.25533   0.28391
 Alpha virt. eigenvalues --    0.28827   0.28828   0.31300   0.31302   0.31652
 Alpha virt. eigenvalues --    0.33638   0.33643   0.33942   0.35288   0.36963
 Alpha virt. eigenvalues --    0.36976   0.43498   0.43760   0.43768   0.54558
 Alpha virt. eigenvalues --    0.57451   0.57458   0.65029   0.65035   0.72646
 Alpha virt. eigenvalues --    0.81215   0.87866   0.87883   0.93453   1.08857
 Alpha virt. eigenvalues --    1.08873   1.20334   1.20342   1.21115   1.22909
 Alpha virt. eigenvalues --    1.22928   1.24024   1.25096   1.25115   1.29426
 Alpha virt. eigenvalues --    1.32327   1.32362   1.41086   1.49519   1.49540
 Alpha virt. eigenvalues --    1.52164   1.57146   1.57149   1.57166   1.61061
 Alpha virt. eigenvalues --    1.61063   1.63222   1.64612   1.64614   1.73593
 Alpha virt. eigenvalues --    1.75618   1.76977   1.76986   1.77736   1.77739
 Alpha virt. eigenvalues --    1.80204   1.80668   1.81787   1.84227   1.84242
 Alpha virt. eigenvalues --    1.88962   1.88969   1.91998   1.95530   1.95539
 Alpha virt. eigenvalues --    1.98574   2.01794   2.01816   2.02558   2.13255
 Alpha virt. eigenvalues --    2.13678   2.13695   2.25609   2.25632   2.29795
 Alpha virt. eigenvalues --    2.34055   2.34087   2.68390   2.73935   2.73948
 Alpha virt. eigenvalues --    2.77712   2.87155   2.87171   3.17545   3.18007
 Alpha virt. eigenvalues --    3.18043   3.98268   4.10530   4.10537   4.18364
 Alpha virt. eigenvalues --    4.48466   5.52453   5.52501   6.20901
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.981361   0.263242  -0.113798  -0.113944  -0.113632   0.137234
     2  S    0.263242  13.816616   0.208677   0.208620   0.208419  -0.042475
     3  O   -0.113798   0.208677   8.881091  -0.127420  -0.127539   0.005657
     4  O   -0.113944   0.208620  -0.127420   8.881289  -0.127378   0.005640
     5  O   -0.113632   0.208419  -0.127539  -0.127378   8.880904   0.010260
     6  F    0.137234  -0.042475   0.005657   0.005640   0.010260   9.259155
     7  F    0.137134  -0.042443   0.010272   0.005649   0.005615  -0.041168
     8  F    0.137046  -0.042393   0.005696   0.010275   0.005645  -0.041169
               7          8
     1  C    0.137134   0.137046
     2  S   -0.042443  -0.042393
     3  O    0.010272   0.005696
     4  O    0.005649   0.010275
     5  O    0.005615   0.005645
     6  F   -0.041168  -0.041169
     7  F    9.259244  -0.041178
     8  F   -0.041178   9.259253
 Mulliken charges:
               1
     1  C    0.685357
     2  S    1.421738
     3  O   -0.742636
     4  O   -0.742733
     5  O   -0.742293
     6  F   -0.293134
     7  F   -0.293125
     8  F   -0.293175
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.685357
     2  S    1.421738
     3  O   -0.742636
     4  O   -0.742733
     5  O   -0.742293
     6  F   -0.293134
     7  F   -0.293125
     8  F   -0.293175
 Electronic spatial extent (au):  <R**2>=            871.8377
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -5.5828    Y=              0.0052    Z=             -0.0008  Tot=              5.5828
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -61.7870   YY=            -60.9973   ZZ=            -60.9930
   XY=             -0.0016   XZ=              0.0004   YZ=             -0.0015
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.5279   YY=              0.2618   ZZ=              0.2661
   XY=             -0.0016   XZ=              0.0004   YZ=             -0.0015
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -30.5672  YYY=             -5.3985  ZZZ=             -0.7209  XYY=            -16.7282
  XXY=             -0.0191  XXZ=             -0.0043  XZZ=            -16.7095  YZZ=              5.4133
  YYZ=              0.7227  XYZ=             -0.0025
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -515.5085 YYYY=           -250.5881 ZZZZ=           -250.5075 XXXY=             -0.0336
 XXXZ=             -0.0030 YYYX=             -8.8246 YYYZ=             -0.0067 ZZZX=             -1.2009
 ZZZY=             -0.0050 XXYY=           -140.2915 XXZZ=           -140.2438 YYZZ=            -83.5208
 XXYZ=             -0.0001 YYXZ=              1.2041 ZZXY=              8.8177
 N-N= 5.470177488994D+02 E-N=-3.386147245983D+03  KE= 9.554541057322D+02
 1\1\GINC-NODE01\FOpt\RB3LYP\6-31+G(d)\C1F3O3S1(1-)\DELL\16-Dec-2025\0\
 \# opt freq b3lyp/6-31+g(d) scrf=(smd,solvent=water) geom=connectivity
 \\"Sketch 9"\\-1,1\C,0.1842009518,0.3351455833,0.4341642927\S,-1.47711
 10194,-0.4303322153,0.0052544361\O,-2.1708102715,0.6525745007,-0.73749
 06353\O,-1.1070561876,-1.6114328193,-0.81566404\O,-2.0611855925,-0.750
 3806718,1.3328446571\F,0.847998345,0.6894957249,-0.6819739688\F,0.9489
 569319,-0.5363252674,1.1181283153\F,0.0217792423,1.4354751648,1.192393
 2529\\Version=ES64L-G16RevA.03\State=1-A\HF=-961.6410841\RMSD=8.103e-0
 9\RMSF=9.724e-05\Dipole=1.9419517,0.8944346,0.503171\Quadrupole=-0.264
 2937,0.0996931,0.1646006,-0.2129475,-0.1170002,-0.0552639\PG=C01 [X(C1
 F3O3S1)]\\@


 WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE
 MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN
 IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.
 Job cpu time:       0 days  0 hours  9 minutes 14.0 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 14.6 seconds.
 File lengths (MBytes):  RWF=     26 Int=      0 D2E=      0 Chk=      4 Scr=      1
 Normal termination of Gaussian 16 at Tue Dec 16 22:37:41 2025.
 Link1:  Proceeding to internal job step number  2.
 ---------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(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=11,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,38=6,98=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=2,28=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:  "OTF.chk"
 ----------
 "Sketch 9"
 ----------
 Charge = -1 Multiplicity = 1
 Redundant internal coordinates found in file.  (old form).
 C,0,0.1842009518,0.3351455833,0.4341642927
 S,0,-1.4771110194,-0.4303322153,0.0052544361
 O,0,-2.1708102715,0.6525745007,-0.7374906353
 O,0,-1.1070561876,-1.6114328193,-0.81566404
 O,0,-2.0611855925,-0.7503806718,1.3328446571
 F,0,0.847998345,0.6894957249,-0.6819739688
 F,0,0.9489569319,-0.5363252674,1.1181283153
 F,0,0.0217792423,1.4354751648,1.1923932529
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8788         calculate D2E/DX2 analytically  !
 ! R2    R(1,6)                  1.3461         calculate D2E/DX2 analytically  !
 ! R3    R(1,7)                  1.3462         calculate D2E/DX2 analytically  !
 ! R4    R(1,8)                  1.3461         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.4851         calculate D2E/DX2 analytically  !
 ! R6    R(2,4)                  1.4852         calculate D2E/DX2 analytically  !
 ! R7    R(2,5)                  1.4853         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,6)              110.7327         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,7)              110.7673         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,8)              110.7895         calculate D2E/DX2 analytically  !
 ! A4    A(6,1,7)              108.1534         calculate D2E/DX2 analytically  !
 ! A5    A(6,1,8)              108.1419         calculate D2E/DX2 analytically  !
 ! A6    A(7,1,8)              108.1516         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              103.304          calculate D2E/DX2 analytically  !
 ! A8    A(1,2,4)              103.2894         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,5)              103.3831         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,4)              114.823          calculate D2E/DX2 analytically  !
 ! A11   A(3,2,5)              114.864          calculate D2E/DX2 analytically  !
 ! A12   A(4,2,5)              114.8767         calculate D2E/DX2 analytically  !
 ! D1    D(6,1,2,3)            -59.8042         calculate D2E/DX2 analytically  !
 ! D2    D(6,1,2,4)             60.1373         calculate D2E/DX2 analytically  !
 ! D3    D(6,1,2,5)           -179.8294         calculate D2E/DX2 analytically  !
 ! D4    D(7,1,2,3)           -179.7925         calculate D2E/DX2 analytically  !
 ! D5    D(7,1,2,4)            -59.851          calculate D2E/DX2 analytically  !
 ! D6    D(7,1,2,5)             60.1823         calculate D2E/DX2 analytically  !
 ! D7    D(8,1,2,3)             60.1842         calculate D2E/DX2 analytically  !
 ! D8    D(8,1,2,4)           -179.8742         calculate D2E/DX2 analytically  !
 ! D9    D(8,1,2,5)            -59.8409         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
 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          6           0        0.184201    0.335146    0.434164
      2         16           0       -1.477111   -0.430332    0.005254
      3          8           0       -2.170810    0.652575   -0.737491
      4          8           0       -1.107056   -1.611433   -0.815664
      5          8           0       -2.061186   -0.750381    1.332845
      6          9           0        0.847998    0.689496   -0.681974
      7          9           0        0.948957   -0.536325    1.118128
      8          9           0        0.021779    1.435475    1.192393
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.878797   0.000000
     3  O    2.649455   1.485118   0.000000
     4  O    2.649261   1.485209   2.502681   0.000000
     5  O    2.650991   1.485284   2.503316   2.503570   0.000000
     6  F    1.346089   2.670661   3.019545   3.022314   3.820483
     7  F    1.346150   2.671241   3.819653   3.020364   3.025373
     8  F    1.346112   2.671555   3.024043   3.819714   3.022654
                    6          7          8
     6  F    0.000000
     7  F    2.180183   0.000000
     8  F    2.179994   2.180177   0.000000
 Stoichiometry    CF3O3S(1-)
 Framework group  C1[X(CF3O3S)]
 Deg. of freedom    18
 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          6           0       -0.965518    0.000388    0.000024
      2         16           0        0.913279    0.000180    0.000009
      3          8           0        1.254966   -0.666338    1.282421
      4          8           0        1.254588   -0.778558   -1.217743
      5          8           0        1.257224    1.443646   -0.064632
      6          9           0       -1.442185   -1.257044    0.060088
      7          9           0       -1.442771    0.576835   -1.118931
      8          9           0       -1.443218    0.680741    1.058769
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.6526137           1.5443203           1.5441514
 Standard basis: 6-31+G(d) (6D, 7F)
 There are   156 symmetry adapted cartesian basis functions of A   symmetry.
 There are   156 symmetry adapted basis functions of A   symmetry.
   156 basis functions,   280 primitive gaussians,   156 cartesian basis functions
    37 alpha electrons       37 beta electrons
       nuclear repulsion energy       547.0134208012 Hartrees.
 NAtoms=    8 NActive=    8 NUniq=    8 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.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : SMD-Coulomb.
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : VdW (van der Waals Surface) (Alpha=1.000).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=    8.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 Spheres list:
 ISph  on   Nord     Re0    Alpha      Xe            Ye            Ze
    1   C      1    1.8500  1.000     -0.965518      0.000388      0.000024
    2   S      2    2.4900  1.000      0.913279      0.000180      0.000009
    3   O      3    1.5200  1.000      1.254966     -0.666338      1.282421
    4   O      4    1.5200  1.000      1.254588     -0.778558     -1.217743
    5   O      5    1.5200  1.000      1.257224      1.443646     -0.064632
    6   F      6    1.7300  1.000     -1.442185     -1.257044      0.060088
    7   F      7    1.7300  1.000     -1.442771      0.576835     -1.118931
    8   F      8    1.7300  1.000     -1.443218      0.680741      1.058769
 ------------------------------------------------------------------------------
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 Nuclear repulsion after PCM non-electrostatic terms =      547.0177488994 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=   156 RedAO= T EigKep=  3.35D-04  NBF=   156
 NBsUse=   156 1.00D-06 EigRej= -1.00D+00 NBFU=   156
 Initial guess from the checkpoint file:  "OTF.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Keep R1 ints in memory in canonical form, NReq=122179256.
 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.
 Inv3:  Mode=1 IEnd=     1872300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for     86.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.42D-15 for    393    294.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for     86.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.08D-14 for    765    628.
 Error on total polarization charges =  0.03199
 SCF Done:  E(RB3LYP) =  -961.641084130     A.U. after    1 cycles
            NFock=  1  Conv=0.75D-08     -V/T= 2.0065
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.72
 (included in total energy above)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   156
 NBasis=   156 NAE=    37 NBE=    37 NFC=     0 NFV=     0
 NROrb=    156 NOA=    37 NOB=    37 NVA=   119 NVB=   119

 **** Warning!!: The largest alpha MO coefficient is  0.21606177D+02

 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     9 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 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=11111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          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 canonical form, NReq=122018559.
          There are    27 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     24 vectors produced by pass  0 Test12= 1.63D-14 3.70D-09 XBig12= 3.40D+01 2.74D+00.
 AX will form    24 AO Fock derivatives at one time.
     24 vectors produced by pass  1 Test12= 1.63D-14 3.70D-09 XBig12= 1.31D+01 8.83D-01.
     24 vectors produced by pass  2 Test12= 1.63D-14 3.70D-09 XBig12= 1.58D-01 7.75D-02.
     24 vectors produced by pass  3 Test12= 1.63D-14 3.70D-09 XBig12= 4.31D-03 1.76D-02.
     24 vectors produced by pass  4 Test12= 1.63D-14 3.70D-09 XBig12= 2.41D-05 1.20D-03.
     24 vectors produced by pass  5 Test12= 1.63D-14 3.70D-09 XBig12= 5.41D-08 4.44D-05.
     12 vectors produced by pass  6 Test12= 1.63D-14 3.70D-09 XBig12= 1.33D-10 1.96D-06.
      3 vectors produced by pass  7 Test12= 1.63D-14 3.70D-09 XBig12= 2.61D-13 1.09D-07.
      2 vectors produced by pass  8 Test12= 1.63D-14 3.70D-09 XBig12= 3.60D-16 4.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   161 with    27 vectors.
 Isotropic polarizability for W=    0.000000       64.14 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  (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)
       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) (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) (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 --  -89.13493 -24.76925 -24.76919 -24.76919 -19.15788
 Alpha  occ. eigenvalues --  -19.15775 -19.15775 -10.46594  -8.15586  -6.12036
 Alpha  occ. eigenvalues --   -6.12031  -6.12031  -1.34127  -1.25495  -1.25491
 Alpha  occ. eigenvalues --   -1.13745  -1.00438  -1.00432  -0.75128  -0.65948
 Alpha  occ. eigenvalues --   -0.61777  -0.61776  -0.56608  -0.49721  -0.49717
 Alpha  occ. eigenvalues --   -0.47959  -0.47956  -0.47146  -0.45714  -0.45711
 Alpha  occ. eigenvalues --   -0.43688  -0.36290  -0.36288  -0.32939  -0.32933
 Alpha  occ. eigenvalues --   -0.32043  -0.28640
 Alpha virt. eigenvalues --    0.00744   0.02738   0.03838   0.03838   0.06629
 Alpha virt. eigenvalues --    0.07564   0.07704   0.07705   0.09264   0.09265
 Alpha virt. eigenvalues --    0.10603   0.13645   0.14400   0.14404   0.18894
 Alpha virt. eigenvalues --    0.20261   0.21537   0.21543   0.22570   0.22580
 Alpha virt. eigenvalues --    0.23934   0.24856   0.24864   0.25533   0.28391
 Alpha virt. eigenvalues --    0.28827   0.28828   0.31300   0.31302   0.31652
 Alpha virt. eigenvalues --    0.33638   0.33643   0.33942   0.35288   0.36963
 Alpha virt. eigenvalues --    0.36976   0.43498   0.43760   0.43768   0.54558
 Alpha virt. eigenvalues --    0.57451   0.57458   0.65029   0.65035   0.72646
 Alpha virt. eigenvalues --    0.81215   0.87866   0.87883   0.93453   1.08857
 Alpha virt. eigenvalues --    1.08873   1.20334   1.20342   1.21115   1.22909
 Alpha virt. eigenvalues --    1.22928   1.24024   1.25096   1.25115   1.29426
 Alpha virt. eigenvalues --    1.32327   1.32362   1.41086   1.49519   1.49540
 Alpha virt. eigenvalues --    1.52164   1.57146   1.57149   1.57166   1.61061
 Alpha virt. eigenvalues --    1.61063   1.63222   1.64612   1.64614   1.73593
 Alpha virt. eigenvalues --    1.75618   1.76977   1.76986   1.77736   1.77739
 Alpha virt. eigenvalues --    1.80204   1.80668   1.81787   1.84227   1.84242
 Alpha virt. eigenvalues --    1.88962   1.88969   1.91998   1.95530   1.95539
 Alpha virt. eigenvalues --    1.98574   2.01794   2.01816   2.02558   2.13255
 Alpha virt. eigenvalues --    2.13678   2.13695   2.25609   2.25632   2.29795
 Alpha virt. eigenvalues --    2.34055   2.34087   2.68390   2.73935   2.73948
 Alpha virt. eigenvalues --    2.77712   2.87155   2.87171   3.17545   3.18007
 Alpha virt. eigenvalues --    3.18043   3.98268   4.10530   4.10537   4.18364
 Alpha virt. eigenvalues --    4.48466   5.52453   5.52501   6.20901
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.981362   0.263241  -0.113798  -0.113944  -0.113632   0.137234
     2  S    0.263241  13.816618   0.208676   0.208620   0.208419  -0.042475
     3  O   -0.113798   0.208676   8.881090  -0.127420  -0.127539   0.005657
     4  O   -0.113944   0.208620  -0.127420   8.881289  -0.127378   0.005640
     5  O   -0.113632   0.208419  -0.127539  -0.127378   8.880904   0.010260
     6  F    0.137234  -0.042475   0.005657   0.005640   0.010260   9.259155
     7  F    0.137134  -0.042443   0.010272   0.005649   0.005615  -0.041168
     8  F    0.137046  -0.042393   0.005696   0.010275   0.005645  -0.041169
               7          8
     1  C    0.137134   0.137046
     2  S   -0.042443  -0.042393
     3  O    0.010272   0.005696
     4  O    0.005649   0.010275
     5  O    0.005615   0.005645
     6  F   -0.041168  -0.041169
     7  F    9.259244  -0.041178
     8  F   -0.041178   9.259253
 Mulliken charges:
               1
     1  C    0.685357
     2  S    1.421736
     3  O   -0.742635
     4  O   -0.742732
     5  O   -0.742293
     6  F   -0.293134
     7  F   -0.293125
     8  F   -0.293175
 Sum of Mulliken charges =  -1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.685357
     2  S    1.421736
     3  O   -0.742635
     4  O   -0.742732
     5  O   -0.742293
     6  F   -0.293134
     7  F   -0.293125
     8  F   -0.293175
 APT charges:
               1
     1  C    1.890553
     2  S    2.942455
     3  O   -1.220867
     4  O   -1.220417
     5  O   -1.221327
     6  F   -0.724507
     7  F   -0.723938
     8  F   -0.721953
 Sum of APT charges =  -1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.890553
     2  S    2.942455
     3  O   -1.220867
     4  O   -1.220417
     5  O   -1.221327
     6  F   -0.724507
     7  F   -0.723938
     8  F   -0.721953
 Electronic spatial extent (au):  <R**2>=            871.8376
 Charge=             -1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -5.5828    Y=              0.0052    Z=             -0.0008  Tot=              5.5828
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -61.7870   YY=            -60.9973   ZZ=            -60.9930
   XY=             -0.0016   XZ=              0.0004   YZ=             -0.0015
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.5279   YY=              0.2618   ZZ=              0.2661
   XY=             -0.0016   XZ=              0.0004   YZ=             -0.0015
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -30.5672  YYY=             -5.3985  ZZZ=             -0.7209  XYY=            -16.7282
  XXY=             -0.0191  XXZ=             -0.0043  XZZ=            -16.7095  YZZ=              5.4133
  YYZ=              0.7227  XYZ=             -0.0025
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -515.5085 YYYY=           -250.5881 ZZZZ=           -250.5075 XXXY=             -0.0336
 XXXZ=             -0.0030 YYYX=             -8.8246 YYYZ=             -0.0067 ZZZX=             -1.2009
 ZZZY=             -0.0050 XXYY=           -140.2915 XXZZ=           -140.2438 YYZZ=            -83.5207
 XXYZ=             -0.0001 YYXZ=              1.2041 ZZXY=              8.8177
 N-N= 5.470177488994D+02 E-N=-3.386147255125D+03  KE= 9.554541063461D+02
  Exact polarizability:  61.750   0.019  65.343   0.008   0.012  65.326
 Approx polarizability:  63.083   0.019  73.319  -0.000   0.002  73.279
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0038   -0.0032   -0.0024    7.6406   11.2200   19.5191
 Low frequencies ---   55.1169  188.6996  190.2578
 Diagonal vibrational polarizability:
       35.3602115      32.6189568      32.6808144
 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
                      A                      A                      A
 Frequencies --     55.0183               188.6940               190.2565
 Red. masses --     17.4457                17.2314                17.2344
 Frc consts  --      0.0311                 0.3615                 0.3676
 IR Inten    --      0.0024                 6.0202                 6.0264
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00    -0.00   0.11   0.06     0.00  -0.06   0.12
     2  16     0.00   0.00  -0.00     0.00   0.09   0.04     0.00  -0.04   0.09
     3   8    -0.01  -0.37  -0.19    -0.01  -0.01  -0.00     0.62   0.02  -0.05
     4   8     0.00   0.35  -0.22    -0.53  -0.03  -0.04    -0.32  -0.00  -0.03
     5   8     0.00   0.02   0.41     0.55  -0.05  -0.01    -0.30   0.03  -0.01
     6   9     0.00   0.02   0.40     0.43  -0.06  -0.02    -0.24   0.03  -0.03
     7   9    -0.00  -0.36  -0.18    -0.01  -0.03  -0.01     0.50   0.03  -0.06
     8   9    -0.00   0.34  -0.22    -0.43  -0.05  -0.04    -0.26   0.01  -0.05
                      4                      5                      6
                      A                      A                      A
 Frequencies --    289.0791               327.1063               328.0794
 Red. masses --     17.8930                17.5783                17.5782
 Frc consts  --      0.8810                 1.1082                 1.1148
 IR Inten    --      1.6266                 0.5507                 0.5638
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.23   0.00  -0.00     0.00  -0.14  -0.16     0.00  -0.16   0.14
     2  16    -0.21  -0.00   0.00    -0.00   0.08   0.10    -0.00   0.10  -0.09
     3   8    -0.38  -0.02   0.03     0.15   0.27   0.15    -0.40   0.12   0.03
     4   8    -0.38  -0.02  -0.03    -0.43   0.06  -0.00     0.07   0.27  -0.18
     5   8    -0.38   0.04  -0.00     0.27   0.03   0.26     0.33   0.02  -0.21
     6   9     0.40  -0.04   0.00    -0.30  -0.04  -0.24    -0.37  -0.03   0.20
     7   9     0.39   0.02  -0.04    -0.17  -0.25  -0.15     0.45  -0.12  -0.01
     8   9     0.39   0.03   0.04     0.47  -0.07  -0.02    -0.07  -0.25   0.17
                      7                      8                      9
                      A                      A                      A
 Frequencies --    478.5408               480.5674               546.4842
 Red. masses --     17.8743                17.8676                18.1632
 Frc consts  --      2.4117                 2.4312                 3.1959
 IR Inten    --     53.4199                51.8186                 9.9733
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.11  -0.08    -0.00  -0.08   0.11    -0.00   0.27   0.21
     2  16    -0.00  -0.23  -0.16    -0.00  -0.16   0.22    -0.00  -0.16  -0.13
     3   8    -0.00   0.54   0.23     0.01  -0.07   0.30    -0.02   0.25   0.08
     4   8     0.01   0.04  -0.36    -0.00   0.52  -0.20     0.12  -0.03  -0.21
     5   8    -0.01  -0.22   0.37    -0.01  -0.21  -0.46    -0.09  -0.15   0.18
     6   9     0.05  -0.16   0.22     0.04  -0.15  -0.26     0.12   0.34  -0.30
     7   9     0.01   0.31   0.12    -0.06  -0.06   0.21     0.03  -0.42  -0.12
     8   9    -0.06  -0.00  -0.23     0.02   0.31  -0.10    -0.15   0.12   0.45
                     10                     11                     12
                      A                      A                      A
 Frequencies --    547.4310               585.3285               740.5137
 Red. masses --     18.1630                21.2082                18.2546
 Frc consts  --      3.2070                 4.2811                 5.8978
 IR Inten    --     10.2343               307.3793                 2.7867
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.21   0.27     0.30   0.00   0.00     0.40   0.00   0.00
     2  16     0.00   0.13  -0.17     0.57  -0.00  -0.00    -0.19  -0.00   0.00
     3   8    -0.12   0.05  -0.21    -0.31  -0.11   0.22     0.04   0.05  -0.10
     4   8     0.04  -0.25   0.08    -0.31  -0.13  -0.21     0.04   0.06   0.10
     5   8     0.08   0.15   0.20    -0.31   0.24  -0.01     0.04  -0.11   0.01
     6   9    -0.10  -0.32  -0.31    -0.12   0.14  -0.01    -0.01   0.50  -0.02
     7   9     0.15  -0.14   0.45    -0.12  -0.07   0.12    -0.01  -0.23   0.45
     8   9    -0.05   0.42  -0.09    -0.12  -0.08  -0.11    -0.01  -0.27  -0.42
                     13                     14                     15
                      A                      A                      A
 Frequencies --    964.0452              1131.2073              1131.8120
 Red. masses --     16.1564                13.4383                13.4398
 Frc consts  --      8.8469                10.1316                10.1436
 IR Inten    --    285.7722               193.3808               192.5900
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.34  -0.00  -0.00     0.00   0.78  -0.44     0.00   0.44   0.78
     2  16    -0.17  -0.00  -0.00     0.00  -0.10   0.06    -0.00  -0.05  -0.10
     3   8     0.13  -0.23   0.45    -0.01   0.05  -0.08     0.00  -0.02   0.06
     4   8     0.13  -0.27  -0.42     0.00   0.01  -0.00    -0.01   0.06   0.09
     5   8     0.13   0.50  -0.02     0.01   0.10  -0.01     0.00   0.05   0.00
     6   9     0.06   0.11  -0.01    -0.10  -0.27   0.04    -0.05  -0.14  -0.04
     7   9     0.06  -0.05   0.10     0.10  -0.14   0.21    -0.06   0.04  -0.17
     8   9     0.06  -0.06  -0.09     0.01  -0.05   0.01     0.12  -0.16  -0.25
                     16                     17                     18
                      A                      A                      A
 Frequencies --   1165.7140              1166.9959              1184.4099
 Red. masses --     19.8437                19.8701                13.9884
 Frc consts  --     15.8875                15.9437                11.5617
 IR Inten    --    853.9280               851.1878               118.4458
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.08   0.23    -0.02   0.22   0.08     0.86   0.00   0.00
     2  16     0.00  -0.16   0.48     0.00   0.48   0.16    -0.19   0.01   0.01
     3   8    -0.16   0.29  -0.57     0.02  -0.06   0.08     0.07  -0.07   0.13
     4   8     0.10  -0.21  -0.35     0.12  -0.28  -0.42     0.08  -0.09  -0.13
     5   8     0.06   0.24  -0.03    -0.15  -0.61   0.02     0.07   0.14  -0.01
     6   9     0.02   0.03  -0.01    -0.04  -0.08  -0.00    -0.14  -0.16   0.01
     7   9    -0.04   0.04  -0.08     0.01  -0.02   0.01    -0.14   0.07  -0.15
     8   9     0.03  -0.02  -0.06     0.04  -0.05  -0.06    -0.14   0.09   0.14

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  8 and mass  15.99491
 Atom     4 has atomic number  8 and mass  15.99491
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  9 and mass  18.99840
 Atom     7 has atomic number  9 and mass  18.99840
 Atom     8 has atomic number  9 and mass  18.99840
 Molecular mass:   148.95203 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   680.363371168.631381168.75922
           X            1.00000   0.00001   0.00000
           Y           -0.00001   0.99998   0.00629
           Z           -0.00000  -0.00629   0.99998
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.12731     0.07412     0.07411
 Rotational constants (GHZ):           2.65261     1.54432     1.54415
 Zero-point vibrational energy      68793.0 (Joules/Mol)
                                   16.44191 (Kcal/Mol)
 Warning -- explicit consideration of  11 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     79.16   271.49   273.74   415.92   470.63
          (Kelvin)            472.03   688.51   691.43   786.27   787.63
                              842.16  1065.43  1387.05  1627.56  1628.43
                             1677.20  1679.05  1704.10
 
 Zero-point correction=                           0.026202 (Hartree/Particle)
 Thermal correction to Energy=                    0.033492
 Thermal correction to Enthalpy=                  0.034436
 Thermal correction to Gibbs Free Energy=        -0.006407
 Sum of electronic and zero-point Energies=           -961.614882
 Sum of electronic and thermal Energies=              -961.607592
 Sum of electronic and thermal Enthalpies=            -961.606648
 Sum of electronic and thermal Free Energies=         -961.647491
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   21.016             24.878             85.961
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.906
 Rotational               0.889              2.981             28.321
 Vibrational             19.239             18.917             16.735
 Vibration     1          0.596              1.976              4.628
 Vibration     2          0.633              1.855              2.241
 Vibration     3          0.634              1.853              2.225
 Vibration     4          0.686              1.694              1.479
 Vibration     5          0.711              1.621              1.274
 Vibration     6          0.711              1.619              1.270
 Vibration     7          0.835              1.298              0.714
 Vibration     8          0.837              1.293              0.709
 Vibration     9          0.902              1.147              0.552
 Vibration    10          0.903              1.145              0.550
 Vibration    11          0.942              1.063              0.476
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.885119D+03          2.947002          6.785723
 Total V=0       0.997714D+15         14.999006         34.536488
 Vib (Bot)       0.358972D-10        -10.444939        -24.050361
 Vib (Bot)    1  0.375543D+01          0.574660          1.323203
 Vib (Bot)    2  0.106116D+01          0.025782          0.059364
 Vib (Bot)    3  0.105185D+01          0.021954          0.050551
 Vib (Bot)    4  0.661857D+00         -0.179236         -0.412706
 Vib (Bot)    5  0.572222D+00         -0.242435         -0.558228
 Vib (Bot)    6  0.570186D+00         -0.243984         -0.561793
 Vib (Bot)    7  0.349929D+00         -0.456020         -1.050024
 Vib (Bot)    8  0.347849D+00         -0.458609         -1.055987
 Vib (Bot)    9  0.288135D+00         -0.540404         -1.244325
 Vib (Bot)   10  0.287377D+00         -0.541548         -1.246961
 Vib (Bot)   11  0.258945D+00         -0.586792         -1.351140
 Vib (V=0)       0.404637D+02          1.607065          3.700405
 Vib (V=0)    1  0.428857D+01          0.632312          1.455953
 Vib (V=0)    2  0.167306D+01          0.223511          0.514653
 Vib (V=0)    3  0.166464D+01          0.221321          0.509610
 Vib (V=0)    4  0.132949D+01          0.123685          0.284796
 Vib (V=0)    5  0.125989D+01          0.100334          0.231027
 Vib (V=0)    6  0.125836D+01          0.099805          0.229810
 Vib (V=0)    7  0.111029D+01          0.045435          0.104619
 Vib (V=0)    8  0.110910D+01          0.044969          0.103546
 Vib (V=0)    9  0.107708D+01          0.032248          0.074254
 Vib (V=0)   10  0.107670D+01          0.032096          0.073903
 Vib (V=0)   11  0.106307D+01          0.026564          0.061165
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.714535D+08          7.854024         18.084557
 Rotational      0.345078D+06          5.537917         12.751526
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000008300   -0.000080459    0.000026716
      2       16           0.000025409   -0.000236004   -0.000118310
      3        8          -0.000075172    0.000141968    0.000108421
      4        8           0.000107525    0.000045956    0.000035374
      5        8          -0.000029302    0.000077715   -0.000094253
      6        9          -0.000065369   -0.000029393    0.000133904
      7        9          -0.000040017    0.000186868   -0.000070417
      8        9           0.000068625   -0.000106653   -0.000021435
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000236004 RMS     0.000097244
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000194752 RMS     0.000093867
 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.
 ITU=  0
     Eigenvalues ---    0.00210   0.08807   0.08845   0.11892   0.12027
     Eigenvalues ---    0.15857   0.16988   0.17164   0.22407   0.22545
     Eigenvalues ---    0.28094   0.33326   0.33343   0.46500   0.50010
     Eigenvalues ---    0.50141   0.51519   0.55539
 Angle between quadratic step and forces=  74.47 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00183414 RMS(Int)=  0.00000150
 Iteration  2 RMS(Cart)=  0.00000151 RMS(Int)=  0.00000009
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000009
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        3.55041  -0.00002   0.00000  -0.00013  -0.00013   3.55028
    R2        2.54374  -0.00014   0.00000  -0.00016  -0.00016   2.54358
    R3        2.54385  -0.00018   0.00000  -0.00041  -0.00041   2.54345
    R4        2.54378  -0.00012   0.00000  -0.00016  -0.00016   2.54362
    R5        2.80647   0.00008   0.00000   0.00018   0.00018   2.80665
    R6        2.80664  -0.00004   0.00000  -0.00016  -0.00016   2.80648
    R7        2.80678  -0.00008   0.00000  -0.00011  -0.00011   2.80667
    A1        1.93265  -0.00005   0.00000  -0.00063  -0.00063   1.93202
    A2        1.93325   0.00016   0.00000   0.00072   0.00072   1.93397
    A3        1.93364   0.00010   0.00000   0.00045   0.00045   1.93409
    A4        1.88763  -0.00006   0.00000  -0.00014  -0.00014   1.88750
    A5        1.88743  -0.00003   0.00000  -0.00006  -0.00006   1.88737
    A6        1.88760  -0.00012   0.00000  -0.00036  -0.00036   1.88724
    A7        1.80299  -0.00006   0.00000  -0.00024  -0.00024   1.80276
    A8        1.80274  -0.00019   0.00000  -0.00075  -0.00075   1.80199
    A9        1.80438   0.00005   0.00000   0.00052   0.00052   1.80489
   A10        2.00404   0.00017   0.00000   0.00092   0.00092   2.00496
   A11        2.00475  -0.00010   0.00000  -0.00096  -0.00096   2.00380
   A12        2.00498   0.00008   0.00000   0.00038   0.00038   2.00536
    D1       -1.04378  -0.00007   0.00000  -0.00334  -0.00334  -1.04712
    D2        1.04959   0.00001   0.00000  -0.00272  -0.00272   1.04687
    D3       -3.13862   0.00004   0.00000  -0.00239  -0.00239  -3.14101
    D4       -3.13797  -0.00006   0.00000  -0.00322  -0.00322  -3.14119
    D5       -1.04460   0.00002   0.00000  -0.00260  -0.00260  -1.04720
    D6        1.05038   0.00005   0.00000  -0.00228  -0.00228   1.04810
    D7        1.05041  -0.00008   0.00000  -0.00353  -0.00353   1.04688
    D8       -3.13940   0.00000   0.00000  -0.00291  -0.00291   3.14087
    D9       -1.04442   0.00004   0.00000  -0.00259  -0.00259  -1.04701
         Item               Value     Threshold  Converged?
 Maximum Force            0.000195     0.000450     YES
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.004421     0.001800     NO 
 RMS     Displacement     0.001834     0.001200     NO 
 Predicted change in Energy=-5.895847D-07
                           ----------------------------
                           ! Non-Optimized Parameters !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.8787         -DE/DX =    0.0                 !
 ! R2    R(1,6)                  1.346          -DE/DX =   -0.0001              !
 ! R3    R(1,7)                  1.3459         -DE/DX =   -0.0002              !
 ! R4    R(1,8)                  1.346          -DE/DX =   -0.0001              !
 ! R5    R(2,3)                  1.4852         -DE/DX =    0.0001              !
 ! R6    R(2,4)                  1.4851         -DE/DX =    0.0                 !
 ! R7    R(2,5)                  1.4852         -DE/DX =   -0.0001              !
 ! A1    A(2,1,6)              110.6965         -DE/DX =   -0.0001              !
 ! A2    A(2,1,7)              110.8083         -DE/DX =    0.0002              !
 ! A3    A(2,1,8)              110.8151         -DE/DX =    0.0001              !
 ! A4    A(6,1,7)              108.1456         -DE/DX =   -0.0001              !
 ! A5    A(6,1,8)              108.1386         -DE/DX =    0.0                 !
 ! A6    A(7,1,8)              108.1308         -DE/DX =   -0.0001              !
 ! A7    A(1,2,3)              103.2904         -DE/DX =   -0.0001              !
 ! A8    A(1,2,4)              103.2465         -DE/DX =   -0.0002              !
 ! A9    A(1,2,5)              103.4127         -DE/DX =    0.0                 !
 ! A10   A(3,2,4)              114.8758         -DE/DX =    0.0002              !
 ! A11   A(3,2,5)              114.8092         -DE/DX =   -0.0001              !
 ! A12   A(4,2,5)              114.8986         -DE/DX =    0.0001              !
 ! D1    D(6,1,2,3)            -59.9954         -DE/DX =   -0.0001              !
 ! D2    D(6,1,2,4)             59.9815         -DE/DX =    0.0                 !
 ! D3    D(6,1,2,5)           -179.9665         -DE/DX =    0.0                 !
 ! D4    D(7,1,2,3)           -179.9769         -DE/DX =   -0.0001              !
 ! D5    D(7,1,2,4)            -60.0001         -DE/DX =    0.0                 !
 ! D6    D(7,1,2,5)             60.0519         -DE/DX =    0.0                 !
 ! D7    D(8,1,2,3)             59.9819         -DE/DX =   -0.0001              !
 ! D8    D(8,1,2,4)            179.9587         -DE/DX =    0.0                 !
 ! D9    D(8,1,2,5)            -59.9892         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.219644D+01      0.558280D+01      0.186222D+02
   x          0.194195D+01      0.493595D+01      0.164645D+02
   y          0.894434D+00      0.227342D+01      0.758333D+01
   z          0.503171D+00      0.127893D+01      0.426606D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.641396D+02      0.950450D+01      0.105752D+02
   aniso      0.358389D+01      0.531078D+00      0.590904D+00
   xx         0.625457D+02      0.926832D+01      0.103124D+02
   yx        -0.129153D+01     -0.191385D+00     -0.212945D+00
   yy         0.647259D+02      0.959138D+01      0.106719D+02
   zx        -0.744115D+00     -0.110266D+00     -0.122688D+00
   zy        -0.331639D+00     -0.491439D-01     -0.546799D-01
   zz         0.651471D+02      0.965381D+01      0.107413D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -0.78420607          0.11181474          0.75361561
    16         -0.78662129          0.11013177         -2.79679455
     8         -0.62228948          2.83599971         -3.44401429
     8          1.49330256         -1.39381384         -3.44279394
     8         -3.22932104         -1.11137689         -3.44421495
     9          1.34105658          1.18254817          1.65216978
     9         -0.91849271         -2.26250532          1.65681500
     9         -2.77185455          1.41702324          1.65722781

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.219644D+01      0.558280D+01      0.186222D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.219644D+01      0.558280D+01      0.186222D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.641396D+02      0.950450D+01      0.105752D+02
   aniso      0.358389D+01      0.531078D+00      0.590904D+00
   xx         0.653489D+02      0.968371D+01      0.107746D+02
   yx        -0.170401D-02     -0.252509D-03     -0.280954D-03
   yy         0.653194D+02      0.967933D+01      0.107697D+02
   zx         0.173646D-01      0.257317D-02      0.286303D-02
   zy        -0.130670D-02     -0.193633D-03     -0.215445D-03
   zz         0.617505D+02      0.915047D+01      0.101813D+02

 ----------------------------------------------------------------------
 1\1\GINC-NODE01\Freq\RB3LYP\6-31+G(d)\C1F3O3S1(1-)\DELL\16-Dec-2025\0\
 \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d) Freq
 \\"Sketch 9"\\-1,1\C,0.1842009518,0.3351455833,0.4341642927\S,-1.47711
 10194,-0.4303322153,0.0052544361\O,-2.1708102715,0.6525745007,-0.73749
 06353\O,-1.1070561876,-1.6114328193,-0.81566404\O,-2.0611855925,-0.750
 3806718,1.3328446571\F,0.847998345,0.6894957249,-0.6819739688\F,0.9489
 569319,-0.5363252674,1.1181283153\F,0.0217792423,1.4354751648,1.192393
 2529\\Version=ES64L-G16RevA.03\State=1-A\HF=-961.6410841\RMSD=7.458e-0
 9\RMSF=9.724e-05\ZeroPoint=0.0262019\Thermal=0.0334919\Dipole=1.941950
 7,0.894434,0.5031706\DipoleDeriv=1.8629115,-0.0220296,-0.0119266,-0.02
 3454,1.9011691,-0.0054293,-0.0121009,-0.0058983,1.9075791,2.4671516,-0
 .3912751,-0.226692,-0.3881515,3.1173179,-0.1004948,-0.2240826,-0.09823
 03,3.2428964,-1.1460644,0.3290751,-0.2451887,0.4339103,-1.3677338,0.38
 5664,-0.2869523,0.3387628,-1.1488039,-0.8969717,0.2147987,0.1471348,0.
 1123471,-1.5549415,-0.4608334,0.0775543,-0.4679609,-1.2093375,-1.07545
 07,-0.09936,0.3557979,-0.1029573,-0.9406028,0.189576,0.4637281,0.24196
 55,-1.6479259,-0.8206604,-0.2419561,0.4138127,-0.2394978,-0.4607648,0.
 2160263,0.3558741,0.1894926,-0.8920964,-0.9036038,0.31002,-0.3719945,0
 .2554429,-0.6668382,0.2442737,-0.3505733,0.2673983,-0.6013709,-0.48731
 21,-0.099273,-0.0609437,-0.0476396,-1.0276058,-0.4687825,-0.0234475,-0
 .4655298,-0.6509408\Polar=62.5457101,-1.2915324,64.7258731,-0.7441147,
 -0.3316392,65.1471461\Quadrupole=-0.2642942,0.0996931,0.1646011,-0.212
 948,-0.117001,-0.0552643\PG=C01 [X(C1F3O3S1)]\NImag=0\\0.47496262,0.00
 904485,0.45960214,0.00513722,0.00257694,0.45640141,-0.15068934,-0.0551
 8294,-0.03106537,0.53330258,-0.05537975,-0.05575896,-0.01435663,-0.116
 11160,0.73434419,-0.03123554,-0.01443091,-0.03808057,-0.06387105,-0.02
 953150,0.77272387,0.01187553,0.02832446,-0.00755723,-0.16662467,0.1239
 7992,-0.09463344,0.15348234,-0.00841563,-0.00644031,0.00013980,0.12835
 716,-0.26260442,0.13521378,-0.15934918,0.29313982,0.00723470,0.0164368
 8,-0.00021922,-0.09658553,0.13331779,-0.16310174,0.10524020,-0.1631953
 3,0.17387630,0.01109284,-0.00739347,-0.00544775,-0.09628580,0.06575640
 ,0.04626779,0.00662080,0.02451632,0.00878313,0.07576740,0.02799279,-0.
 00477951,-0.00693645,0.06155441,-0.31262635,-0.16960185,0.01840637,-0.
 02898635,-0.01448570,-0.08970242,0.34678561,0.01861327,-0.00499643,-0.
 00122359,0.04328645,-0.16974238,-0.18582289,-0.00432854,0.01296283,0.0
 1214053,-0.06166249,0.19769246,0.20061184,0.01287601,0.00358942,0.0267
 1149,-0.14071701,-0.03867791,0.13193928,0.01629343,0.00947398,-0.01117
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 EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO
 ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA.  -- WALLACE STERLING
 Job cpu time:       0 days  0 hours  5 minutes 52.0 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  7.6 seconds.
 File lengths (MBytes):  RWF=     43 Int=      0 D2E=      0 Chk=      5 Scr=      1
 Normal termination of Gaussian 16 at Tue Dec 16 22:37:49 2025.
