 Entering Gaussian System, Link 0=g16
 Input=/home/dell/xyc/gaussian/zn-otf/Zn-OTF-1 ZNCF3.gjf
 Output=/home/dell/xyc/gaussian/zn-otf/Zn-OTF-1 ZNCF3.log
 Initial command:
 /home/dell/gs16/g16/l1.exe "/home/dell/gs16/g16/scratch/Gau-82460.inp" -scrdir="/home/dell/gs16/g16/scratch/"
 Entering Link 1 = /home/dell/gs16/g16/l1.exe PID=     82462.
  
 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.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 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=Zn-OTF-1 ZNCF3.chk
 ----------------------------------------------------------------------
 #p opt freq rb3lyp/6-31+g(d) scrf=(smd,solvent=water) guess=mix int=ul
 trafine scf=xqc
 ----------------------------------------------------------------------
 1/18=20,19=15,26=6,38=1/1,3;
 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=-5,75=-5,116=1/1,2,3;
 4/13=-1/1;
 5/5=2,8=3,13=1,38=5,53=1/2,8;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/18=20,19=15,26=6/3(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=-5,75=-5,116=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,8=3,13=1,38=5,53=1/2,8;
 7//1,2,3,16;
 1/18=20,19=15,26=6/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Tue Dec 16 22:41:19 2025, MaxMem= 13421772800 cpu:               2.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l101.exe)
 ----------
 "Sketch 9"
 ----------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 C                    -0.85098  -0.00022  -0.00014 
 F                    -1.233    -0.84542   0.93446 
 F                    -1.23422  -0.38567  -1.19926 
 F                    -1.23068   1.23254   0.26571 
 Zn                    1.27957  -0.00039  -0.00024 
 
 ITRead=  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1
 NAtoms=      5 NQM=        5 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5
 IAtWgt=          12          19          19          19          64
 AtmWgt=  12.0000000  18.9984032  18.9984032  18.9984032  63.9291454
 NucSpn=           0           1           1           1           0
 AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.6288670   2.6288670   2.6288670   0.0000000
 AtZNuc=   6.0000000   9.0000000   9.0000000   9.0000000  30.0000000
 Leave Link  101 at Tue Dec 16 22:41:19 2025, MaxMem= 13421772800 cpu:               5.0 elap:               0.1
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3167         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.3166         estimate D2E/DX2                !
 ! R3    R(1,4)                  1.317          estimate D2E/DX2                !
 ! R4    R(1,5)                  2.1305         estimate D2E/DX2                !
 ! A1    A(2,1,3)              111.9682         estimate D2E/DX2                !
 ! A2    A(2,1,4)              111.9569         estimate D2E/DX2                !
 ! A3    A(2,1,5)              106.8647         estimate D2E/DX2                !
 ! A4    A(3,1,4)              111.9601         estimate D2E/DX2                !
 ! A5    A(3,1,5)              106.9193         estimate D2E/DX2                !
 ! A6    A(4,1,5)              106.7614         estimate D2E/DX2                !
 ! D1    D(2,1,4,3)           -126.6883         estimate D2E/DX2                !
 ! D2    D(2,1,5,3)            120.0533         estimate D2E/DX2                !
 ! D3    D(2,1,5,4)           -119.9572         estimate D2E/DX2                !
 ! D4    D(3,1,5,4)            119.9895         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=     24 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:19 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.850980   -0.000222   -0.000138
      2          9           0       -1.233001   -0.845424    0.934461
      3          9           0       -1.234225   -0.385668   -1.199263
      4          9           0       -1.230681    1.232543    0.265710
      5         30           0        1.279568   -0.000391   -0.000245
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  F    1.316732   0.000000
     3  F    1.316566   2.182695   0.000000
     4  F    1.317026   2.182930   2.182834   0.000000
     5  Zn   2.130548   2.810829   2.811626   2.809307   0.000000
 Stoichiometry    CF3Zn(1+)
 Framework group  C1[X(CF3Zn)]
 Deg. of freedom     9
 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        0.850980   -0.000222    0.000138
      2          9           0        1.233001   -0.845424   -0.934461
      3          9           0        1.234225   -0.385668    1.199263
      4          9           0        1.230681    1.232543   -0.265710
      5         30           0       -1.279568   -0.000391    0.000245
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           5.5829630           2.0610829           2.0609881
 Leave Link  202 at Tue Dec 16 22:41:19 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   128 symmetry adapted cartesian basis functions of A   symmetry.
 There are   125 symmetry adapted basis functions of A   symmetry.
   125 basis functions,   245 primitive gaussians,   128 cartesian basis functions
    31 alpha electrons       31 beta electrons
       nuclear repulsion energy       321.2280729739 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    5 NActive=    5 NUniq=    5 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=    5.
                        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      0.850980     -0.000222      0.000138
    2   F      2    1.7300  1.000      1.233001     -0.845424     -0.934461
    3   F      3    1.7300  1.000      1.234225     -0.385668      1.199263
    4   F      4    1.7300  1.000      1.230681      1.232543     -0.265710
    5  Zn      5    1.3900  1.000     -1.279568     -0.000391      0.000245
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       5
 GePol: Total number of spheres                      =       5
 GePol: Number of exposed spheres                    =       5 (100.00%)
 GePol: Number of points                             =     578
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.13D-07
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =      24
 GePol: Fraction of low-weight points (<1% of avg)   =       4.15%
 GePol: Cavity surface area                          =     91.933 Ang**2
 GePol: Cavity volume                                =     65.854 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0055903072 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      321.2336632811 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:20 2025, MaxMem= 13421772800 cpu:               1.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   125 RedAO= T EigKep=  4.06D-05  NBF=   125
 NBsUse=   125 1.00D-06 EigRej= -1.00D+00 NBFU=   125
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   128   128   128   128   128 MxSgAt=     5 MxSgA2=     5.
 Leave Link  302 at Tue Dec 16 22:41:20 2025, MaxMem= 13421772800 cpu:               6.1 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:41:20 2025, MaxMem= 13421772800 cpu:               0.5 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Harris En= -2116.53622594948    
 JPrj=0 DoOrth=F DoCkMO=T.
 Mixing orbitals, IMix= 1 IMixAn=  0 NRI=1 NE=   31 Coef=  7.07106781D-01  7.07106781D-01
 Leave Link  401 at Tue Dec 16 22:41:20 2025, MaxMem= 13421772800 cpu:               5.0 elap:               0.1
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=76807940.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   7875 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13390720886 LenY= 13390704061
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=     1002252.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.33D-15 for    381.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.00D-15 for    556    393.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.55D-15 for    230.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.70D-13 for    574    556.
 E= -2116.44688074403    
 DIIS: error= 6.95D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2116.44688074403     IErMin= 1 ErrMin= 6.95D-02
 ErrMax= 6.95D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-01 BMatP= 5.10D-01
 IDIUse=3 WtCom= 3.05D-01 WtEn= 6.95D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.081 Goal=   None    Shift=    0.000
 GapD=    0.081 DampG=0.500 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=5.15D-02 MaxDP=1.35D+00              OVMax= 6.14D-01

 Cycle   2  Pass 1  IDiag  1:
 E= -2116.50265531088     Delta-E=       -0.055774566852 Rises=F Damp=T
 DIIS: error= 4.67D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2116.50265531088     IErMin= 2 ErrMin= 4.67D-02
 ErrMax= 4.67D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 5.10D-01
 IDIUse=3 WtCom= 5.33D-01 WtEn= 4.67D-01
 Coeff-Com: -0.201D+01 0.301D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.107D+01 0.207D+01
 Gap=     0.152 Goal=   None    Shift=    0.000
 RMSDP=2.11D-02 MaxDP=5.85D-01 DE=-5.58D-02 OVMax= 1.40D-01

 Cycle   3  Pass 1  IDiag  1:
 E= -2116.65310555823     Delta-E=       -0.150450247348 Rises=F Damp=F
 DIIS: error= 3.53D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2116.65310555823     IErMin= 3 ErrMin= 3.53D-02
 ErrMax= 3.53D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-01 BMatP= 2.43D-01
 IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01
 EnCoef did   100 forward-backward iterations
 Coeff-Com:  0.185D+01-0.190D+01 0.104D+01
 Coeff-En:   0.938D-01 0.121D-02 0.905D+00
 Coeff:      0.123D+01-0.123D+01 0.996D+00
 Gap=     0.186 Goal=   None    Shift=    0.000
 RMSDP=1.82D-02 MaxDP=5.23D-01 DE=-1.50D-01 OVMax= 6.67D-02

 Cycle   4  Pass 1  IDiag  1:
 E= -2116.69257763736     Delta-E=       -0.039472079135 Rises=F Damp=F
 DIIS: error= 2.17D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2116.69257763736     IErMin= 4 ErrMin= 2.17D-02
 ErrMax= 2.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-02 BMatP= 1.61D-01
 IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01
 Coeff-Com:  0.108D-01 0.369D-02 0.375D+00 0.610D+00
 Coeff-En:   0.000D+00 0.000D+00 0.267D+00 0.733D+00
 Coeff:      0.844D-02 0.289D-02 0.352D+00 0.637D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=6.89D-03 MaxDP=2.19D-01 DE=-3.95D-02 OVMax= 2.06D-02

 Cycle   5  Pass 1  IDiag  1:
 E= -2116.70931625879     Delta-E=       -0.016738621432 Rises=F Damp=F
 DIIS: error= 2.16D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2116.70931625879     IErMin= 5 ErrMin= 2.16D-03
 ErrMax= 2.16D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-04 BMatP= 5.48D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02
 Coeff-Com: -0.866D-01 0.994D-01 0.120D+00 0.316D+00 0.551D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.847D-01 0.972D-01 0.118D+00 0.309D+00 0.560D+00
 Gap=     0.189 Goal=   None    Shift=    0.000
 RMSDP=8.90D-04 MaxDP=2.30D-02 DE=-1.67D-02 OVMax= 1.49D-02

 Cycle   6  Pass 1  IDiag  1:
 E= -2116.70980895851     Delta-E=       -0.000492699713 Rises=F Damp=F
 DIIS: error= 4.03D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2116.70980895851     IErMin= 6 ErrMin= 4.03D-04
 ErrMax= 4.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 8.84D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03
 Coeff-Com: -0.117D-02 0.124D-03 0.309D-02 0.203D-01 0.174D+00 0.804D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.117D-02 0.124D-03 0.308D-02 0.202D-01 0.173D+00 0.805D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=8.98D-05 MaxDP=2.47D-03 DE=-4.93D-04 OVMax= 1.19D-03

 Cycle   7  Pass 1  IDiag  1:
 E= -2116.70982308275     Delta-E=       -0.000014124244 Rises=F Damp=F
 DIIS: error= 6.95D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2116.70982308275     IErMin= 7 ErrMin= 6.95D-05
 ErrMax= 6.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-07 BMatP= 1.81D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-02-0.555D-02-0.560D-02-0.124D-01 0.251D-01 0.153D+00
 Coeff-Com:  0.841D+00
 Coeff:      0.451D-02-0.555D-02-0.560D-02-0.124D-01 0.251D-01 0.153D+00
 Coeff:      0.841D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.64D-05 MaxDP=1.05D-03 DE=-1.41D-05 OVMax= 3.09D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -2116.70982361311     Delta-E=       -0.000000530357 Rises=F Damp=F
 DIIS: error= 4.20D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2116.70982361311     IErMin= 8 ErrMin= 4.20D-05
 ErrMax= 4.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 8.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03-0.191D-04-0.341D-02-0.772D-02 0.592D-03-0.194D-02
 Coeff-Com:  0.467D+00 0.545D+00
 Coeff:      0.141D-03-0.191D-04-0.341D-02-0.772D-02 0.592D-03-0.194D-02
 Coeff:      0.467D+00 0.545D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=2.60D-04 DE=-5.30D-07 OVMax= 2.04D-04

 Cycle   9  Pass 1  IDiag  1:
 E= -2116.70982378069     Delta-E=       -0.000000167581 Rises=F Damp=F
 DIIS: error= 6.26D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2116.70982378069     IErMin= 9 ErrMin= 6.26D-06
 ErrMax= 6.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 2.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-04-0.440D-04-0.529D-04-0.249D-03-0.168D-02-0.139D-01
 Coeff-Com:  0.299D-02 0.146D+00 0.867D+00
 Coeff:      0.425D-04-0.440D-04-0.529D-04-0.249D-03-0.168D-02-0.139D-01
 Coeff:      0.299D-02 0.146D+00 0.867D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=4.40D-05 DE=-1.68D-07 OVMax= 2.52D-05

 Cycle  10  Pass 1  IDiag  1:
 E= -2116.70982378645     Delta-E=       -0.000000005761 Rises=F Damp=F
 DIIS: error= 3.72D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2116.70982378645     IErMin=10 ErrMin= 3.72D-07
 ErrMax= 3.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 7.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-05-0.237D-05 0.318D-04 0.555D-04-0.228D-03-0.181D-02
 Coeff-Com: -0.625D-02 0.121D-01 0.103D+00 0.893D+00
 Coeff:      0.273D-05-0.237D-05 0.318D-04 0.555D-04-0.228D-03-0.181D-02
 Coeff:     -0.625D-02 0.121D-01 0.103D+00 0.893D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.30D-07 MaxDP=1.62D-05 DE=-5.76D-09 OVMax= 2.07D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -2116.70982378646     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 5.13D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2116.70982378646     IErMin=11 ErrMin= 5.13D-08
 ErrMax= 5.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 1.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.680D-06-0.653D-06 0.640D-05 0.115D-04-0.468D-05-0.973D-04
 Coeff-Com: -0.107D-02 0.237D-03 0.522D-02 0.132D+00 0.864D+00
 Coeff:      0.680D-06-0.653D-06 0.640D-05 0.115D-04-0.468D-05-0.973D-04
 Coeff:     -0.107D-02 0.237D-03 0.522D-02 0.132D+00 0.864D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=5.76D-07 DE=-1.18D-11 OVMax= 2.57D-07

 Cycle  12  Pass 1  IDiag  1:
 E= -2116.70982378646     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 3.72D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2116.70982378646     IErMin=12 ErrMin= 3.72D-08
 ErrMax= 3.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 5.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-06-0.368D-06 0.192D-05 0.319D-05 0.135D-04 0.639D-04
 Coeff-Com: -0.254D-03-0.685D-03-0.384D-02 0.198D-01 0.525D+00 0.460D+00
 Coeff:      0.347D-06-0.368D-06 0.192D-05 0.319D-05 0.135D-04 0.639D-04
 Coeff:     -0.254D-03-0.685D-03-0.384D-02 0.198D-01 0.525D+00 0.460D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=5.92D-09 MaxDP=1.39D-07 DE= 9.09D-13 OVMax= 9.31D-08

 Error on total polarization charges =  0.02929
 SCF Done:  E(RB3LYP) =  -2116.70982379     A.U. after   12 cycles
            NFock= 12  Conv=0.59D-08     -V/T= 2.0029
 KE= 2.110529964003D+03 PE=-5.683317650408D+03 EE= 1.134844199337D+03
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.51
 (included in total energy above)
 Leave Link  502 at Tue Dec 16 22:41:22 2025, MaxMem= 13421772800 cpu:              78.6 elap:               2.1
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:22 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

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

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -347.28333 -42.24408 -37.22925 -37.22925 -37.22766
 Alpha  occ. eigenvalues --  -24.74998 -24.74990 -24.74980 -10.41259  -4.81712
 Alpha  occ. eigenvalues --   -3.20688  -3.20687  -3.20551  -1.32826  -1.24537
 Alpha  occ. eigenvalues --   -1.24521  -0.70110  -0.60393  -0.60387  -0.56676
 Alpha  occ. eigenvalues --   -0.47951  -0.47948  -0.46190  -0.46189  -0.45930
 Alpha  occ. eigenvalues --   -0.45928  -0.45888  -0.44563  -0.44556  -0.42397
 Alpha  occ. eigenvalues --   -0.25265
 Alpha virt. eigenvalues --   -0.06305   0.01061   0.01708   0.01710   0.04625
 Alpha virt. eigenvalues --    0.07393   0.07721   0.07722   0.12532   0.12833
 Alpha virt. eigenvalues --    0.12836   0.18191   0.19634   0.19646   0.20539
 Alpha virt. eigenvalues --    0.24769   0.25988   0.26001   0.28025   0.28037
 Alpha virt. eigenvalues --    0.29011   0.31541   0.34066   0.34074   0.34165
 Alpha virt. eigenvalues --    0.38493   0.38507   0.41687   0.42597   0.42601
 Alpha virt. eigenvalues --    0.45517   0.45525   0.45601   0.57120   0.57142
 Alpha virt. eigenvalues --    0.62787   0.73570   0.81577   0.81606   0.83843
 Alpha virt. eigenvalues --    1.25115   1.25121   1.36346   1.53994   1.54021
 Alpha virt. eigenvalues --    1.57643   1.58305   1.58326   1.58562   1.63745
 Alpha virt. eigenvalues --    1.63746   1.63967   1.75058   1.81038   1.81040
 Alpha virt. eigenvalues --    1.81337   1.82523   1.82523   1.87411   1.98310
 Alpha virt. eigenvalues --    1.98312   2.02454   2.04682   2.04700   2.17898
 Alpha virt. eigenvalues --    2.28223   2.30367   2.30369   2.35661   2.35670
 Alpha virt. eigenvalues --    2.37910   2.37925   2.38039   2.38056   2.45348
 Alpha virt. eigenvalues --    2.45367   2.49431   2.55861   2.55929   2.60241
 Alpha virt. eigenvalues --    2.71053   2.85933   2.85963   3.16289   3.16321
 Alpha virt. eigenvalues --    3.32423   3.95026   3.95029   4.08681   4.56407
 Alpha virt. eigenvalues --    5.52333   5.52478   6.21195  47.64178
          Condensed to atoms (all electrons):
               1          2          3          4          5
     1  C    4.353788   0.130371   0.130619   0.130130   0.476807
     2  F    0.130371   9.320480  -0.028602  -0.028458  -0.107964
     3  F    0.130619  -0.028602   9.320077  -0.028523  -0.107709
     4  F    0.130130  -0.028458  -0.028523   9.321042  -0.108149
     5  Zn   0.476807  -0.107964  -0.107709  -0.108149  28.767572
 Mulliken charges:
               1
     1  C    0.778286
     2  F   -0.285826
     3  F   -0.285862
     4  F   -0.286041
     5  Zn   1.079444
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.778286
     2  F   -0.285826
     3  F   -0.285862
     4  F   -0.286041
     5  Zn   1.079444
 Electronic spatial extent (au):  <R**2>=            550.9572
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -11.3235    Y=             -0.0029    Z=              0.0034  Tot=             11.3235
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -17.6069   YY=            -31.8191   ZZ=            -31.8154
   XY=              0.0003   XZ=             -0.0016   YZ=             -0.0002
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              9.4736   YY=             -4.7387   ZZ=             -4.7349
   XY=              0.0003   XZ=             -0.0016   YZ=             -0.0002
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -60.4196  YYY=             -1.1777  ZZZ=             -0.8498  XYY=            -15.1930
  XXY=             -0.0040  XXZ=              0.0037  XZZ=            -15.1920  YZZ=              1.1599
  YYZ=              0.8641  XYZ=             -0.0001
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -239.2005 YYYY=            -96.3390 ZZZZ=            -96.3030 XXXY=              0.0204
 XXXZ=             -0.0162 YYYX=             -1.3014 YYYZ=              0.0008 ZZZX=             -0.9608
 ZZZY=             -0.0012 XXYY=            -63.5436 XXZZ=            -63.5417 YYZZ=            -32.1066
 XXYZ=             -0.0007 YYXZ=              0.9602 ZZXY=              1.2986
 N-N= 3.212336632811D+02 E-N=-5.683317652617D+03  KE= 2.110529964003D+03
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Dec 16 22:41:22 2025, MaxMem= 13421772800 cpu:               5.1 elap:               0.1
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     167
 Leave Link  701 at Tue Dec 16 22:41:22 2025, MaxMem= 13421772800 cpu:              17.9 elap:               0.4
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:22 2025, MaxMem= 13421772800 cpu:               0.4 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:23 2025, MaxMem= 13421772800 cpu:              36.1 elap:               0.8
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-4.45499491D+00-1.15124221D-03 1.34399662D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.127558218   -0.000148693    0.000315810
      2        9          -0.038712122   -0.019480953    0.021691863
      3        9          -0.038282102   -0.009004145   -0.028066246
      4        9          -0.038279669    0.028658690    0.006174316
      5       30          -0.012284325   -0.000024899   -0.000115743
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.127558218 RMS     0.039522058
 Leave Link  716 at Tue Dec 16 22:41:23 2025, MaxMem= 13421772800 cpu:               0.4 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.043207191 RMS     0.024680684
 Search for a local minimum.
 Step number   1 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24681D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.62753
           R2           0.00000   0.62795
           R3           0.00000   0.00000   0.62678
           R4           0.00000   0.00000   0.00000   0.10413
           A1           0.00000   0.00000   0.00000   0.00000   0.25000
           A2           0.00000   0.00000   0.00000   0.00000   0.00000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           A4           0.00000   0.00000   0.00000   0.00000   0.00000
           A5           0.00000   0.00000   0.00000   0.00000   0.00000
           A6           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          A2        A3        A4        A5        A6
           A2           0.25000
           A3           0.00000   0.25000
           A4           0.00000   0.00000   0.25000
           A5           0.00000   0.00000   0.00000   0.25000
           A6           0.00000   0.00000   0.00000   0.00000   0.25000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
           D2           0.00000   0.00000   0.00000   0.00000   0.00000
           D3           0.00000   0.00000   0.00000   0.00000   0.00000
           D4           0.00000   0.00000   0.00000   0.00000   0.00000
                          D1        D2        D3        D4
           D1           0.02525
           D2           0.00000   0.00761
           D3           0.00000   0.00000   0.00761
           D4           0.00000   0.00000   0.00000   0.00761
 ITU=  0
     Eigenvalues ---    0.09055   0.09947   0.10413   0.13185   0.25000
     Eigenvalues ---    0.25000   0.62678   0.62753   0.62795
 RFO step:  Lambda=-3.14538989D-02 EMin= 9.05452005D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06062200 RMS(Int)=  0.02305726
 Iteration  2 RMS(Cart)=  0.01982900 RMS(Int)=  0.00939774
 Iteration  3 RMS(Cart)=  0.00045708 RMS(Int)=  0.00938595
 Iteration  4 RMS(Cart)=  0.00000870 RMS(Int)=  0.00938595
 Iteration  5 RMS(Cart)=  0.00000018 RMS(Int)=  0.00938595
 ITry= 1 IFail=0 DXMaxC= 1.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.48826   0.03915   0.00000   0.05940   0.05940   2.54767
    R2        2.48795   0.03934   0.00000   0.05966   0.05966   2.54761
    R3        2.48882   0.03910   0.00000   0.05940   0.05940   2.54822
    R4        4.02615  -0.01228   0.00000  -0.09061  -0.09061   3.93555
    A1        1.95421  -0.00852   0.00000  -0.08178  -0.10210   1.85211
    A2        1.95402  -0.01990   0.00000  -0.10825  -0.11946   1.83455
    A3        1.86514   0.01651   0.00000   0.11167   0.11376   1.97890
    A4        1.95407  -0.01963   0.00000  -0.10766  -0.11861   1.83546
    A5        1.86609   0.01560   0.00000   0.10825   0.11048   1.97657
    A6        1.86334   0.02144   0.00000   0.11181   0.10980   1.97314
    D1       -2.21113   0.04321   0.00000   0.28337   0.26011  -1.95102
    D2        2.09533   0.00693   0.00000   0.02009   0.01642   2.11175
    D3       -2.09365   0.00340   0.00000   0.00960   0.00767  -2.08598
    D4        2.09421  -0.00353   0.00000  -0.01049  -0.00875   2.08546
         Item               Value     Threshold  Converged?
 Maximum Force            0.043207     0.000450     NO 
 RMS     Force            0.024681     0.000300     NO 
 Maximum Displacement     0.188311     0.001800     NO 
 RMS     Displacement     0.074423     0.001200     NO 
 Predicted change in Energy=-1.693852D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:23 2025, MaxMem= 13421772800 cpu:               2.1 elap:               0.1
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.751330   -0.004256   -0.000485
      2          9           0       -1.284404   -0.827920    0.924158
      3          9           0       -1.283280   -0.374449   -1.182625
      4          9           0       -1.281573    1.207721    0.260854
      5         30           0        1.331268   -0.000257   -0.001377
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  F    1.348166   0.000000
     3  F    1.348135   2.155033   0.000000
     4  F    1.348460   2.140984   2.141704   0.000000
     5  Zn   2.082602   2.895407   2.893307   2.890487   0.000000
 Stoichiometry    CF3Zn(1+)
 Framework group  C1[X(CF3Zn)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.80D+00
 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        0.763816    0.000029    0.004833
      2          9           0        1.297608   -1.062680    0.639867
      3          9           0        1.294385    1.091804    0.591340
      4          9           0        1.294730   -0.027824   -1.234401
      5         30           0       -1.318780   -0.000396   -0.000008
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           5.7766102           1.9648429           1.9591662
 Leave Link  202 at Tue Dec 16 22:41:23 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   128 symmetry adapted cartesian basis functions of A   symmetry.
 There are   125 symmetry adapted basis functions of A   symmetry.
   125 basis functions,   245 primitive gaussians,   128 cartesian basis functions
    31 alpha electrons       31 beta electrons
       nuclear repulsion energy       317.4033714566 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    5 NActive=    5 NUniq=    5 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=    5.
                        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      0.763816      0.000029      0.004833
    2   F      2    1.7300  1.000      1.297608     -1.062680      0.639867
    3   F      3    1.7300  1.000      1.294385      1.091804      0.591340
    4   F      4    1.7300  1.000      1.294730     -0.027824     -1.234401
    5  Zn      5    1.3900  1.000     -1.318780     -0.000396     -0.000008
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       5
 GePol: Total number of spheres                      =       5
 GePol: Number of exposed spheres                    =       5 (100.00%)
 GePol: Number of points                             =     569
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.60D-06
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =      22
 GePol: Fraction of low-weight points (<1% of avg)   =       3.87%
 GePol: Cavity surface area                          =     92.021 Ang**2
 GePol: Cavity volume                                =     66.289 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0057315057 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      317.4091029623 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:23 2025, MaxMem= 13421772800 cpu:               1.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   125 RedAO= T EigKep=  4.29D-05  NBF=   125
 NBsUse=   125 1.00D-06 EigRej= -1.00D+00 NBFU=   125
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   128   128   128   128   128 MxSgAt=     5 MxSgA2=     5.
 Leave Link  302 at Tue Dec 16 22:41:24 2025, MaxMem= 13421772800 cpu:               5.3 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:41:24 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "Zn-OTF-1 ZNCF3.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.770830    0.637041    0.000368   -0.000172 Ang=  79.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Harris En= -2116.54320328779    
 Leave Link  401 at Tue Dec 16 22:41:24 2025, MaxMem= 13421772800 cpu:               6.4 elap:               0.2
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=76807940.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   7875 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13390720886 LenY= 13390704061
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      971283.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for    369.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.67D-15 for    517    230.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.66D-15 for      5.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-15 for    361    264.
 E= -2116.70993947586    
 DIIS: error= 8.82D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2116.70993947586     IErMin= 1 ErrMin= 8.82D-03
 ErrMax= 8.82D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.82D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.746 Goal=   None    Shift=    0.000
 GapD=    0.746 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.31D-03 MaxDP=2.13D-01              OVMax= 7.12D-02

 Cycle   2  Pass 1  IDiag  1:
 E= -2116.72803138423     Delta-E=       -0.018091908373 Rises=F Damp=F
 DIIS: error= 2.20D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2116.72803138423     IErMin= 2 ErrMin= 2.20D-03
 ErrMax= 2.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-04 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02
 Coeff-Com:  0.341D-01 0.966D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.334D-01 0.967D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=7.50D-04 MaxDP=1.55D-02 DE=-1.81D-02 OVMax= 1.61D-02

 Cycle   3  Pass 1  IDiag  1:
 E= -2116.72772735892     Delta-E=        0.000304025317 Rises=F Damp=F
 DIIS: error= 2.97D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2116.72803138423     IErMin= 2 ErrMin= 2.20D-03
 ErrMax= 2.97D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 9.20D-04
 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01
 Coeff-Com: -0.441D-01 0.577D+00 0.467D+00
 Coeff-En:   0.000D+00 0.579D+00 0.421D+00
 Coeff:     -0.683D-02 0.578D+00 0.428D+00
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=4.51D-04 MaxDP=1.29D-02 DE= 3.04D-04 OVMax= 1.25D-02

 Cycle   4  Pass 1  IDiag  1:
 E= -2116.72882823988     Delta-E=       -0.001100880966 Rises=F Damp=F
 DIIS: error= 2.06D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2116.72882823988     IErMin= 4 ErrMin= 2.06D-04
 ErrMax= 2.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-06 BMatP= 9.20D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03
 Coeff-Com: -0.135D-01 0.151D+00 0.142D+00 0.721D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.134D-01 0.151D+00 0.141D+00 0.721D+00
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=4.14D-03 DE=-1.10D-03 OVMax= 1.97D-03

 Cycle   5  Pass 1  IDiag  1:
 E= -2116.72883245460     Delta-E=       -0.000004214723 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2116.72883245460     IErMin= 5 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 8.43D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.103D-02-0.873D-02 0.129D-01 0.380D+00 0.616D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.143D+00 0.857D+00
 Coeff:     -0.102D-02-0.872D-02 0.129D-01 0.380D+00 0.617D+00
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=5.30D-05 MaxDP=1.48D-03 DE=-4.21D-06 OVMax= 3.40D-04

 Cycle   6  Pass 1  IDiag  1:
 E= -2116.72883435198     Delta-E=       -0.000001897380 Rises=F Damp=F
 DIIS: error= 3.11D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2116.72883435198     IErMin= 6 ErrMin= 3.11D-05
 ErrMax= 3.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 3.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-03-0.669D-02 0.478D-02 0.162D+00 0.287D+00 0.553D+00
 Coeff:     -0.470D-03-0.669D-02 0.478D-02 0.162D+00 0.287D+00 0.553D+00
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=3.76D-04 DE=-1.90D-06 OVMax= 6.91D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -2116.72883441926     Delta-E=       -0.000000067273 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2116.72883441926     IErMin= 7 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 1.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-03-0.522D-02-0.155D-02 0.187D-01 0.324D-01 0.314D+00
 Coeff-Com:  0.642D+00
 Coeff:      0.224D-03-0.522D-02-0.155D-02 0.187D-01 0.324D-01 0.314D+00
 Coeff:      0.642D+00
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=5.23D-06 MaxDP=1.56D-04 DE=-6.73D-08 OVMax= 6.96D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -2116.72883443331     Delta-E=       -0.000000014055 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2116.72883443331     IErMin= 8 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 3.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04 0.139D-03-0.224D-04-0.553D-02-0.166D-01-0.145D-01
 Coeff-Com:  0.534D-01 0.983D+00
 Coeff:      0.175D-04 0.139D-03-0.224D-04-0.553D-02-0.166D-01-0.145D-01
 Coeff:      0.534D-01 0.983D+00
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=6.25D-07 MaxDP=1.93D-05 DE=-1.41D-08 OVMax= 6.88D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -2116.72883443371     Delta-E=       -0.000000000398 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2116.72883443371     IErMin= 9 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 3.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-06 0.158D-03 0.431D-04-0.160D-02-0.488D-02-0.749D-02
 Coeff-Com: -0.541D-02 0.247D+00 0.772D+00
 Coeff:     -0.356D-06 0.158D-03 0.431D-04-0.160D-02-0.488D-02-0.749D-02
 Coeff:     -0.541D-02 0.247D+00 0.772D+00
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=7.69D-08 MaxDP=1.86D-06 DE=-3.98D-10 OVMax= 1.42D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -2116.72883443371     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2116.72883443371     IErMin=10 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-12 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-05 0.785D-04 0.301D-04-0.358D-03-0.119D-02-0.219D-02
 Coeff-Com: -0.931D-02 0.461D-01 0.485D+00 0.482D+00
 Coeff:     -0.198D-05 0.785D-04 0.301D-04-0.358D-03-0.119D-02-0.219D-02
 Coeff:     -0.931D-02 0.461D-01 0.485D+00 0.482D+00
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=3.64D-07 DE=-1.82D-12 OVMax= 4.21D-07

 Cycle  11  Pass 1  IDiag  1:
 E= -2116.72883443372     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.43D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2116.72883443372     IErMin=11 ErrMin= 1.43D-08
 ErrMax= 1.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-14 BMatP= 6.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-06 0.633D-05 0.439D-05 0.146D-04 0.405D-04 0.896D-04
 Coeff-Com: -0.201D-02-0.702D-02 0.460D-01 0.952D-01 0.868D+00
 Coeff:     -0.455D-06 0.633D-05 0.439D-05 0.146D-04 0.405D-04 0.896D-04
 Coeff:     -0.201D-02-0.702D-02 0.460D-01 0.952D-01 0.868D+00
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=4.74D-07 DE=-8.64D-12 OVMax= 7.69D-08

 Cycle  12  Pass 1  IDiag  1:
 E= -2116.72883443372     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.33D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2116.72883443372     IErMin=12 ErrMin= 1.33D-09
 ErrMax= 1.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-16 BMatP= 5.71D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-07-0.125D-05-0.598D-06 0.460D-05 0.179D-04 0.194D-05
 Coeff-Com:  0.250D-03-0.497D-03-0.962D-02-0.115D-01-0.260D-01 0.105D+01
 Coeff:      0.383D-07-0.125D-05-0.598D-06 0.460D-05 0.179D-04 0.194D-05
 Coeff:      0.250D-03-0.497D-03-0.962D-02-0.115D-01-0.260D-01 0.105D+01
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=1.11D-09 MaxDP=4.20D-08 DE= 4.55D-13 OVMax= 1.70D-08

 Error on total polarization charges =  0.02517
 SCF Done:  E(RB3LYP) =  -2116.72883443     A.U. after   12 cycles
            NFock= 12  Conv=0.11D-08     -V/T= 2.0030
 KE= 2.110416628941D+03 PE=-5.675533010442D+03 EE= 1.130978444105D+03
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.60
 (included in total energy above)
 Leave Link  502 at Tue Dec 16 22:41:26 2025, MaxMem= 13421772800 cpu:              71.8 elap:               1.8
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:26 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     158
 Leave Link  701 at Tue Dec 16 22:41:26 2025, MaxMem= 13421772800 cpu:              17.3 elap:               0.4
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:26 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:27 2025, MaxMem= 13421772800 cpu:              35.5 elap:               0.8
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-5.24838099D+00-8.22847455D-04 4.85542409D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.038476448    0.001955441    0.000470582
      2        9          -0.010224680   -0.015442699    0.014155724
      3        9          -0.010354288   -0.008124733   -0.019257684
      4        9          -0.009798691    0.021979501    0.004662907
      5       30          -0.008098789   -0.000367509   -0.000031529
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.038476448 RMS     0.014693651
 Leave Link  716 at Tue Dec 16 22:41:27 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.024508880 RMS     0.011191652
 Search for a local minimum.
 Step number   2 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11192D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.90D-02 DEPred=-1.69D-02 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 4.04D-01 DXNew= 5.0454D-01 1.2107D+00
 Trust test= 1.12D+00 RLast= 4.04D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.58831
           R2          -0.03935   0.58847
           R3          -0.04001  -0.04016   0.58604
           R4           0.00983   0.00987   0.01004   0.10166
           A1           0.02952   0.02964   0.02984  -0.00743   0.22867
           A2           0.02673   0.02678   0.02777  -0.00665  -0.02168
           A3          -0.02749  -0.02756  -0.02830   0.00686   0.02150
           A4           0.02674   0.02680   0.02776  -0.00665  -0.02161
           A5          -0.02714  -0.02722  -0.02790   0.00678   0.02107
           A6          -0.02280  -0.02283  -0.02390   0.00565   0.01919
           D1           0.01732   0.01756   0.01511  -0.00462  -0.00495
           D2           0.00516   0.00521   0.00470  -0.00135  -0.00212
           D3           0.00256   0.00259   0.00234  -0.00067  -0.00105
           D4          -0.00259  -0.00262  -0.00236   0.00068   0.00106
                          A2        A3        A4        A5        A6
           A2           0.23454
           A3           0.01731   0.23148
           A4          -0.01561   0.01738   0.23425
           A5           0.01737  -0.01844   0.01744   0.23168
           A6           0.01197  -0.01412   0.01215  -0.01432   0.24138
           D1          -0.02603   0.01952  -0.02533   0.01780   0.02852
           D2          -0.00662   0.00522  -0.00647   0.00484   0.00702
           D3          -0.00329   0.00260  -0.00321   0.00240   0.00349
           D4           0.00333  -0.00263   0.00325  -0.00243  -0.00354
                          D1        D2        D3        D4
           D1           0.09111
           D2           0.01377   0.01044
           D3           0.00683   0.00140   0.00831
           D4          -0.00693  -0.00142  -0.00071   0.00833
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.07528   0.08197   0.09877   0.16411   0.24627
     Eigenvalues ---    0.25003   0.52410   0.62715   0.62776
 RFO step:  Lambda=-3.31607239D-03 EMin= 7.52816409D-02
 Quartic linear search produced a step of  0.18676.
 Iteration  1 RMS(Cart)=  0.02417388 RMS(Int)=  0.00173811
 Iteration  2 RMS(Cart)=  0.00027815 RMS(Int)=  0.00171642
 Iteration  3 RMS(Cart)=  0.00000046 RMS(Int)=  0.00171642
 ITry= 1 IFail=0 DXMaxC= 4.63D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.54767   0.02319   0.01109   0.03799   0.04909   2.59675
    R2        2.54761   0.02320   0.01114   0.03797   0.04911   2.59672
    R3        2.54822   0.02451   0.01109   0.04055   0.05165   2.59987
    R4        3.93555  -0.00810  -0.01692  -0.07302  -0.08994   3.84560
    A1        1.85211  -0.00183  -0.01907  -0.00405  -0.02674   1.82537
    A2        1.83455   0.00035  -0.02231   0.01856  -0.00581   1.82875
    A3        1.97890   0.00046   0.02125  -0.01223   0.00939   1.98830
    A4        1.83546   0.00015  -0.02215   0.01728  -0.00689   1.82857
    A5        1.97657   0.00072   0.02063  -0.01072   0.01031   1.98689
    A6        1.97314   0.00001   0.02051  -0.00500   0.01501   1.98815
    D1       -1.95102   0.00184   0.04858  -0.00982   0.03446  -1.91655
    D2        2.11175  -0.00153   0.00307  -0.02286  -0.02056   2.09118
    D3       -2.08598  -0.00080   0.00143  -0.01172  -0.01068  -2.09666
    D4        2.08546   0.00073  -0.00163   0.01114   0.00988   2.09534
         Item               Value     Threshold  Converged?
 Maximum Force            0.024509     0.000450     NO 
 RMS     Force            0.011192     0.000300     NO 
 Maximum Displacement     0.046333     0.001800     NO 
 RMS     Displacement     0.024092     0.001200     NO 
 Predicted change in Energy=-2.359853D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

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 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.726812    0.000642    0.000563
      2          9           0       -1.284148   -0.843454    0.930694
      3          9           0       -1.283821   -0.385428   -1.194806
      4          9           0       -1.282730    1.230926    0.265437
      5         30           0        1.308192   -0.001847   -0.001362
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  F    1.374142   0.000000
     3  F    1.374124   2.174291   0.000000
     4  F    1.375791   2.178445   2.178282   0.000000
     5  Zn   2.035006   2.880496   2.879231   2.881629   0.000000
 Stoichiometry    CF3Zn(1+)
 Framework group  C1[X(CF3Zn)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.99D+00
 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        0.730442   -0.000426    0.000220
      2          9           0        1.287714    0.648377    1.075751
      3          9           0        1.285935    0.610394   -1.098207
      4          9           0        1.287937   -1.258021    0.021584
      5         30           0       -1.304564   -0.000140    0.000217
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           5.6128160           1.9855210           1.9837700
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 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   128 symmetry adapted cartesian basis functions of A   symmetry.
 There are   125 symmetry adapted basis functions of A   symmetry.
   125 basis functions,   245 primitive gaussians,   128 cartesian basis functions
    31 alpha electrons       31 beta electrons
       nuclear repulsion energy       317.0428792419 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    5 NActive=    5 NUniq=    5 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=    5.
                        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      0.730442     -0.000426      0.000220
    2   F      2    1.7300  1.000      1.287714      0.648377      1.075751
    3   F      3    1.7300  1.000      1.285935      0.610394     -1.098207
    4   F      4    1.7300  1.000      1.287937     -1.258021      0.021584
    5  Zn      5    1.3900  1.000     -1.304564     -0.000140      0.000217
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       5
 GePol: Total number of spheres                      =       5
 GePol: Number of exposed spheres                    =       5 (100.00%)
 GePol: Number of points                             =     565
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.26D-09
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =      12
 GePol: Fraction of low-weight points (<1% of avg)   =       2.12%
 GePol: Cavity surface area                          =     92.365 Ang**2
 GePol: Cavity volume                                =     66.760 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0057807704 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      317.0486600122 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:27 2025, MaxMem= 13421772800 cpu:               1.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   125 RedAO= T EigKep=  4.23D-05  NBF=   125
 NBsUse=   125 1.00D-06 EigRej= -1.00D+00 NBFU=   125
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   128   128   128   128   128 MxSgAt=     5 MxSgA2=     5.
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 DipDrv:  MaxL=1.
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 Initial guess from the checkpoint file:  "Zn-OTF-1 ZNCF3.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.708973    0.705235    0.000238   -0.000082 Ang=  89.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Harris En= -2116.54734292148    
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 Keep R1 ints in memory in canonical form, NReq=76807940.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   7875 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13390720886 LenY= 13390704061
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      957675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.44D-15 for    205.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.44D-15 for    520    214.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.11D-15 for    376.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.00D-15 for    508    116.
 E= -2116.72974077216    
 DIIS: error= 2.48D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2116.72974077216     IErMin= 1 ErrMin= 2.48D-03
 ErrMax= 2.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.741 Goal=   None    Shift=    0.000
 GapD=    0.741 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.42D-03 MaxDP=1.83D-01              OVMax= 1.55D-02

 Cycle   2  Pass 1  IDiag  1:
 E= -2116.73101423855     Delta-E=       -0.001273466391 Rises=F Damp=F
 DIIS: error= 6.16D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2116.73101423855     IErMin= 2 ErrMin= 6.16D-04
 ErrMax= 6.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 1.08D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.16D-03
 Coeff-Com:  0.434D-01 0.957D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.432D-01 0.957D+00
 Gap=     0.233 Goal=   None    Shift=    0.000
 RMSDP=2.51D-04 MaxDP=9.51D-03 DE=-1.27D-03 OVMax= 2.28D-03

 Cycle   3  Pass 1  IDiag  1:
 E= -2116.73100200658     Delta-E=        0.000012231970 Rises=F Damp=F
 DIIS: error= 8.30D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2116.73101423855     IErMin= 2 ErrMin= 6.16D-04
 ErrMax= 8.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-05 BMatP= 5.71D-05
 IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01
 Coeff-Com: -0.191D-01 0.568D+00 0.451D+00
 Coeff-En:   0.000D+00 0.569D+00 0.431D+00
 Coeff:     -0.491D-02 0.569D+00 0.436D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=3.62D-03 DE= 1.22D-05 OVMax= 1.36D-03

 Cycle   4  Pass 1  IDiag  1:
 E= -2116.73105211889     Delta-E=       -0.000050112305 Rises=F Damp=F
 DIIS: error= 7.61D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2116.73105211889     IErMin= 4 ErrMin= 7.61D-05
 ErrMax= 7.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-07 BMatP= 5.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-01 0.125D+00 0.143D+00 0.743D+00
 Coeff:     -0.101D-01 0.125D+00 0.143D+00 0.743D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=4.67D-05 MaxDP=2.33D-03 DE=-5.01D-05 OVMax= 2.07D-04

 Cycle   5  Pass 1  IDiag  1:
 E= -2116.73105256162     Delta-E=       -0.000000442735 Rises=F Damp=F
 DIIS: error= 3.16D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2116.73105256162     IErMin= 5 ErrMin= 3.16D-05
 ErrMax= 3.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 8.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-02 0.235D-01 0.417D-01 0.409D+00 0.529D+00
 Coeff:     -0.272D-02 0.235D-01 0.417D-01 0.409D+00 0.529D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=3.72D-04 DE=-4.43D-07 OVMax= 1.83D-04

 Cycle   6  Pass 1  IDiag  1:
 E= -2116.73105270015     Delta-E=       -0.000000138531 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2116.73105270015     IErMin= 6 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 2.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-03 0.471D-03 0.783D-02 0.128D+00 0.264D+00 0.600D+00
 Coeff:     -0.392D-03 0.471D-03 0.783D-02 0.128D+00 0.264D+00 0.600D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=4.59D-06 MaxDP=1.56D-04 DE=-1.39D-07 OVMax= 3.97D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -2116.73105270558     Delta-E=       -0.000000005423 Rises=F Damp=F
 DIIS: error= 3.57D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2116.73105270558     IErMin= 7 ErrMin= 3.57D-06
 ErrMax= 3.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.414D-02-0.189D-02 0.151D-01 0.863D-01 0.336D+00
 Coeff-Com:  0.569D+00
 Coeff:      0.103D-03-0.414D-02-0.189D-02 0.151D-01 0.863D-01 0.336D+00
 Coeff:      0.569D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=3.11D-05 DE=-5.42D-09 OVMax= 1.20D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -2116.73105270740     Delta-E=       -0.000000001829 Rises=F Damp=F
 DIIS: error= 3.04D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2116.73105270740     IErMin= 8 ErrMin= 3.04D-07
 ErrMax= 3.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-04-0.685D-03-0.741D-03-0.291D-02 0.597D-02 0.221D-01
 Coeff-Com:  0.238D-01 0.952D+00
 Coeff:      0.390D-04-0.685D-03-0.741D-03-0.291D-02 0.597D-02 0.221D-01
 Coeff:      0.238D-01 0.952D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=3.78D-06 DE=-1.83D-09 OVMax= 2.29D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -2116.73105270742     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2116.73105270742     IErMin= 9 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-12 BMatP= 1.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-04-0.219D-03-0.340D-03-0.198D-02 0.420D-03-0.190D-03
 Coeff-Com: -0.157D-01 0.535D+00 0.483D+00
 Coeff:      0.189D-04-0.219D-03-0.340D-03-0.198D-02 0.420D-03-0.190D-03
 Coeff:     -0.157D-01 0.535D+00 0.483D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=6.70D-07 DE=-1.18D-11 OVMax= 5.42D-07

 Cycle  10  Pass 1  IDiag  1:
 E= -2116.73105270742     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 4.76D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2116.73105270742     IErMin=10 ErrMin= 4.76D-08
 ErrMax= 4.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-13 BMatP= 6.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-06 0.563D-04 0.767D-05-0.230D-03-0.120D-02-0.473D-02
 Coeff-Com: -0.163D-01 0.310D-01 0.198D+00 0.794D+00
 Coeff:     -0.351D-06 0.563D-04 0.767D-05-0.230D-03-0.120D-02-0.473D-02
 Coeff:     -0.163D-01 0.310D-01 0.198D+00 0.794D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=2.48D-07 DE=-5.46D-12 OVMax= 1.70D-07

 Cycle  11  Pass 1  IDiag  1:
 E= -2116.73105270743     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 6.17D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2116.73105270743     IErMin=11 ErrMin= 6.17D-09
 ErrMax= 6.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-15 BMatP= 4.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-06 0.603D-05 0.636D-05 0.441D-04-0.105D-03 0.226D-05
 Coeff-Com: -0.111D-02-0.563D-02 0.363D-02 0.613D-01 0.942D+00
 Coeff:     -0.357D-06 0.603D-05 0.636D-05 0.441D-04-0.105D-03 0.226D-05
 Coeff:     -0.111D-02-0.563D-02 0.363D-02 0.613D-01 0.942D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.78D-09 MaxDP=1.85D-07 DE=-5.46D-12 OVMax= 2.60D-08

 Error on total polarization charges =  0.02381
 SCF Done:  E(RB3LYP) =  -2116.73105271     A.U. after   11 cycles
            NFock= 11  Conv=0.38D-08     -V/T= 2.0031
 KE= 2.110282174445D+03 PE=-5.674616773319D+03 EE= 1.130554886155D+03
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.63
 (included in total energy above)
 Leave Link  502 at Tue Dec 16 22:41:29 2025, MaxMem= 13421772800 cpu:              66.9 elap:               1.7
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:29 2025, MaxMem= 13421772800 cpu:               0.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     160
 Leave Link  701 at Tue Dec 16 22:41:29 2025, MaxMem= 13421772800 cpu:              16.1 elap:               0.4
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:29 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:30 2025, MaxMem= 13421772800 cpu:              33.3 elap:               0.7
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-5.33749850D+00 2.21929689D-03 7.14219177D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000156750    0.000316917    0.000026298
      2        9          -0.001761555   -0.001763838    0.002547206
      3        9          -0.001831245   -0.000585740   -0.003080846
      4        9          -0.001635563    0.001980227    0.000464836
      5       30           0.005071613    0.000052434    0.000042507
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005071613 RMS     0.001975763
 Leave Link  716 at Tue Dec 16 22:41:30 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005071511 RMS     0.002060749
 Search for a local minimum.
 Step number   3 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20607D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE= -2.22D-03 DEPred=-2.36D-03 R= 9.40D-01
 TightC=F SS=  1.41D+00  RLast= 1.36D-01 DXNew= 8.4853D-01 4.0934D-01
 Trust test= 9.40D-01 RLast= 1.36D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.55783
           R2          -0.07012   0.55741
           R3          -0.06721  -0.06766   0.56281
           R4          -0.00866  -0.00849  -0.01266   0.12760
           A1           0.02297   0.02311   0.02228  -0.00120   0.23006
           A2           0.01419   0.01425   0.01417   0.00018  -0.02043
           A3          -0.01169  -0.01178  -0.01108  -0.00226   0.01977
           A4           0.01459   0.01465   0.01453   0.00020  -0.02034
           A5          -0.01185  -0.01194  -0.01121  -0.00215   0.01937
           A6          -0.02496  -0.02502  -0.02571   0.00363   0.01855
           D1          -0.01504  -0.01491  -0.01756  -0.00151  -0.00563
           D2          -0.01109  -0.01103  -0.01267   0.00604  -0.00086
           D3          -0.00580  -0.00578  -0.00663   0.00322  -0.00038
           D4           0.00528   0.00526   0.00604  -0.00282   0.00048
                          A2        A3        A4        A5        A6
           A2           0.23491
           A3           0.01659   0.23266
           A4          -0.01515   0.01657   0.23479
           A5           0.01664  -0.01724   0.01661   0.23290
           A6           0.01087  -0.01270   0.01108  -0.01294   0.24118
           D1          -0.03041   0.02476  -0.02941   0.02280   0.02570
           D2          -0.00658   0.00494  -0.00631   0.00451   0.00553
           D3          -0.00324   0.00241  -0.00310   0.00220   0.00272
           D4           0.00334  -0.00253   0.00321  -0.00232  -0.00281
                          D1        D2        D3        D4
           D1           0.07052
           D2           0.00705   0.00979
           D3           0.00342   0.00110   0.00818
           D4          -0.00363  -0.00107  -0.00054   0.00814
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.07501   0.07935   0.12649   0.15930   0.24348
     Eigenvalues ---    0.25004   0.44619   0.62759   0.62788
 RFO step:  Lambda=-3.26885022D-04 EMin= 7.50126235D-02
 Quartic linear search produced a step of  0.01153.
 Iteration  1 RMS(Cart)=  0.01311706 RMS(Int)=  0.00002450
 Iteration  2 RMS(Cart)=  0.00002204 RMS(Int)=  0.00001382
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001382
 ITry= 1 IFail=0 DXMaxC= 4.17D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.59675   0.00352   0.00057   0.00985   0.01041   2.60717
    R2        2.59672   0.00359   0.00057   0.00995   0.01052   2.60724
    R3        2.59987   0.00252   0.00060   0.00841   0.00901   2.60887
    R4        3.84560   0.00507  -0.00104   0.04276   0.04172   3.88733
    A1        1.82537   0.00004  -0.00031  -0.00177  -0.00212   1.82326
    A2        1.82875  -0.00070  -0.00007  -0.00610  -0.00618   1.82257
    A3        1.98830   0.00020   0.00011   0.00355   0.00366   1.99196
    A4        1.82857  -0.00070  -0.00008  -0.00582  -0.00591   1.82266
    A5        1.98689   0.00031   0.00012   0.00425   0.00438   1.99126
    A6        1.98815   0.00067   0.00017   0.00412   0.00430   1.99245
    D1       -1.91655   0.00048   0.00040   0.00643   0.00679  -1.90977
    D2        2.09118   0.00045  -0.00024   0.00359   0.00335   2.09454
    D3       -2.09666   0.00026  -0.00012   0.00225   0.00213  -2.09454
    D4        2.09534  -0.00019   0.00011  -0.00135  -0.00123   2.09411
         Item               Value     Threshold  Converged?
 Maximum Force            0.005072     0.000450     NO 
 RMS     Force            0.002061     0.000300     NO 
 Maximum Displacement     0.041679     0.001800     NO 
 RMS     Displacement     0.013122     0.001200     NO 
 Predicted change in Energy=-1.643077D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:30 2025, MaxMem= 13421772800 cpu:               0.6 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.726836    0.000122    0.000260
      2          9           0       -1.291099   -0.844369    0.934007
      3          9           0       -1.291242   -0.385022   -1.198347
      4          9           0       -1.290389    1.232131    0.265773
      5         30           0        1.330247   -0.002024   -0.001168
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  F    1.379653   0.000000
     3  F    1.379691   2.181269   0.000000
     4  F    1.380557   2.181373   2.181474   0.000000
     5  Zn   2.057085   2.907843   2.907255   2.908974   0.000000
 Stoichiometry    CF3Zn(1+)
 Framework group  C1[X(CF3Zn)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.87D-01
 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        0.737818    0.000241    0.000148
      2          9           0        1.301688    0.332127    1.214786
      3          9           0        1.300805    0.886576   -0.894840
      4          9           0        1.303185   -1.217835   -0.320142
      5         30           0       -1.319267   -0.000309    0.000029
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           5.5903727           1.9468724           1.9467991
 Leave Link  202 at Tue Dec 16 22:41:30 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   128 symmetry adapted cartesian basis functions of A   symmetry.
 There are   125 symmetry adapted basis functions of A   symmetry.
   125 basis functions,   245 primitive gaussians,   128 cartesian basis functions
    31 alpha electrons       31 beta electrons
       nuclear repulsion energy       314.7726282148 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    5 NActive=    5 NUniq=    5 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=    5.
                        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      0.737818      0.000241      0.000148
    2   F      2    1.7300  1.000      1.301688      0.332127      1.214786
    3   F      3    1.7300  1.000      1.300805      0.886576     -0.894840
    4   F      4    1.7300  1.000      1.303185     -1.217835     -0.320142
    5  Zn      5    1.3900  1.000     -1.319267     -0.000309      0.000029
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       5
 GePol: Total number of spheres                      =       5
 GePol: Number of exposed spheres                    =       5 (100.00%)
 GePol: Number of points                             =     571
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.12D-07
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =      28
 GePol: Fraction of low-weight points (<1% of avg)   =       4.90%
 GePol: Cavity surface area                          =     92.298 Ang**2
 GePol: Cavity volume                                =     66.795 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0058187278 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      314.7784469426 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:30 2025, MaxMem= 13421772800 cpu:               0.9 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   125 RedAO= T EigKep=  4.31D-05  NBF=   125
 NBsUse=   125 1.00D-06 EigRej= -1.00D+00 NBFU=   125
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   128   128   128   128   128 MxSgAt=     5 MxSgA2=     5.
 Leave Link  302 at Tue Dec 16 22:41:30 2025, MaxMem= 13421772800 cpu:               5.6 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:41:30 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "Zn-OTF-1 ZNCF3.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.990602   -0.136773    0.000082   -0.000066 Ang= -15.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 ExpMin= 1.53D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 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.
 Harris En= -2116.54719376864    
 Leave Link  401 at Tue Dec 16 22:41:30 2025, MaxMem= 13421772800 cpu:               6.8 elap:               0.2
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=76807940.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   7875 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13390720886 LenY= 13390704061
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      978123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.55D-15 for     60.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.69D-15 for    212    117.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.66D-15 for    220.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.31D-15 for    212    117.
 E= -2116.73109172011    
 DIIS: error= 8.63D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2116.73109172011     IErMin= 1 ErrMin= 8.63D-04
 ErrMax= 8.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-05 BMatP= 9.85D-05
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.736 Goal=   None    Shift=    0.000
 RMSDP=8.31D-04 MaxDP=4.49D-02              OVMax= 4.75D-03

 Cycle   2  Pass 1  IDiag  1:
 E= -2116.73119462783     Delta-E=       -0.000102907726 Rises=F Damp=F
 DIIS: error= 1.75D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2116.73119462783     IErMin= 2 ErrMin= 1.75D-04
 ErrMax= 1.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-06 BMatP= 9.85D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
 Coeff-Com:  0.831D-01 0.917D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.829D-01 0.917D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.64D-04 MaxDP=3.76D-03 DE=-1.03D-04 OVMax= 2.27D-03

 Cycle   3  Pass 1  IDiag  1:
 E= -2116.73119289178     Delta-E=        0.000001736052 Rises=F Damp=F
 DIIS: error= 2.43D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2116.73119462783     IErMin= 2 ErrMin= 1.75D-04
 ErrMax= 2.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 6.71D-06
 IDIUse=3 WtCom= 3.91D-01 WtEn= 6.09D-01
 Coeff-Com: -0.177D-01 0.583D+00 0.435D+00
 Coeff-En:   0.000D+00 0.564D+00 0.436D+00
 Coeff:     -0.690D-02 0.571D+00 0.435D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=6.52D-05 MaxDP=1.96D-03 DE= 1.74D-06 OVMax= 6.61D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -2116.73120028840     Delta-E=       -0.000007396621 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2116.73120028840     IErMin= 4 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 6.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-01 0.163D+00 0.173D+00 0.676D+00
 Coeff:     -0.125D-01 0.163D+00 0.173D+00 0.676D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=2.16D-05 MaxDP=8.04D-04 DE=-7.40D-06 OVMax= 8.62D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -2116.73120034612     Delta-E=       -0.000000057715 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2116.73120034612     IErMin= 5 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-02 0.114D-01 0.388D-01 0.333D+00 0.620D+00
 Coeff:     -0.260D-02 0.114D-01 0.388D-01 0.333D+00 0.620D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=5.14D-06 MaxDP=1.38D-04 DE=-5.77D-08 OVMax= 9.57D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -2116.73120037228     Delta-E=       -0.000000026158 Rises=F Damp=F
 DIIS: error= 4.81D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2116.73120037228     IErMin= 6 ErrMin= 4.81D-06
 ErrMax= 4.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 3.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-04-0.130D-01 0.937D-03 0.955D-01 0.321D+00 0.596D+00
 Coeff:     -0.562D-04-0.130D-01 0.937D-03 0.955D-01 0.321D+00 0.596D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=4.93D-05 DE=-2.62D-08 OVMax= 2.04D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -2116.73120037401     Delta-E=       -0.000000001738 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2116.73120037401     IErMin= 7 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 4.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-03-0.548D-02-0.434D-02-0.702D-02 0.664D-01 0.301D+00
 Coeff-Com:  0.649D+00
 Coeff:      0.173D-03-0.548D-02-0.434D-02-0.702D-02 0.664D-01 0.301D+00
 Coeff:      0.649D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=5.13D-07 MaxDP=2.64D-05 DE=-1.74D-09 OVMax= 3.97D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -2116.73120037428     Delta-E=       -0.000000000265 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2116.73120037428     IErMin= 8 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 3.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-04-0.212D-04-0.709D-03-0.620D-02-0.560D-02 0.109D-01
 Coeff-Com:  0.264D-01 0.975D+00
 Coeff:      0.294D-04-0.212D-04-0.709D-03-0.620D-02-0.560D-02 0.109D-01
 Coeff:      0.264D-01 0.975D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=7.48D-08 MaxDP=2.00D-06 DE=-2.65D-10 OVMax= 9.54D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -2116.73120037428     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.10D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2116.73120037428     IErMin= 9 ErrMin= 2.10D-08
 ErrMax= 2.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 2.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-05 0.169D-03-0.478D-05-0.137D-02-0.297D-02-0.644D-02
 Coeff-Com: -0.899D-02 0.232D+00 0.788D+00
 Coeff:      0.170D-05 0.169D-03-0.478D-05-0.137D-02-0.297D-02-0.644D-02
 Coeff:     -0.899D-02 0.232D+00 0.788D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=1.10D-06 DE=-2.27D-12 OVMax= 1.13D-07

 Cycle  10  Pass 1  IDiag  1:
 E= -2116.73120037428     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 9 EnMin= -2116.73120037428     IErMin= 9 ErrMin= 2.10D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-14 BMatP= 1.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-05 0.106D-03 0.590D-04-0.353D-03-0.133D-02-0.491D-02
 Coeff-Com: -0.680D-02 0.647D-01 0.501D+00 0.447D+00
 Coeff:     -0.122D-05 0.106D-03 0.590D-04-0.353D-03-0.133D-02-0.491D-02
 Coeff:     -0.680D-02 0.647D-01 0.501D+00 0.447D+00
 Gap=     0.231 Goal=   None    Shift=    0.000
 RMSDP=4.08D-09 MaxDP=1.87D-07 DE= 2.73D-12 OVMax= 4.07D-08

 Error on total polarization charges =  0.02400
 SCF Done:  E(RB3LYP) =  -2116.73120037     A.U. after   10 cycles
            NFock= 10  Conv=0.41D-08     -V/T= 2.0031
 KE= 2.110236866250D+03 PE=-5.670077653416D+03 EE= 1.128331139850D+03
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.65
 (included in total energy above)
 Leave Link  502 at Tue Dec 16 22:41:32 2025, MaxMem= 13421772800 cpu:              68.6 elap:               1.7
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:32 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     157
 Leave Link  701 at Tue Dec 16 22:41:33 2025, MaxMem= 13421772800 cpu:              17.7 elap:               0.4
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:33 2025, MaxMem= 13421772800 cpu:               0.4 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:33 2025, MaxMem= 13421772800 cpu:              32.5 elap:               0.7
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-5.42783320D+00 8.83630889D-04 8.38825487D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000622267    0.000404039    0.000212250
      2        9           0.000222413    0.000084188   -0.000168610
      3        9           0.000279504    0.000004816    0.000093470
      4        9           0.000421955   -0.000486004   -0.000128218
      5       30          -0.001546139   -0.000007039   -0.000008891
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001546139 RMS     0.000489131
 Leave Link  716 at Tue Dec 16 22:41:33 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001546123 RMS     0.000469755
 Search for a local minimum.
 Step number   4 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46975D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -1.48D-04 DEPred=-1.64D-04 R= 8.99D-01
 TightC=F SS=  1.41D+00  RLast= 4.73D-02 DXNew= 8.4853D-01 1.4176D-01
 Trust test= 8.99D-01 RLast= 4.73D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.55163
           R2          -0.07720   0.54944
           R3          -0.06653  -0.06773   0.56895
           R4           0.00031  -0.00019  -0.00001   0.15412
           A1           0.01350   0.01359   0.01386  -0.00956   0.22914
           A2           0.01567   0.01591   0.01412  -0.00252  -0.02110
           A3          -0.01017  -0.01033  -0.00895   0.00060   0.02128
           A4           0.01442   0.01465   0.01305  -0.00395  -0.02096
           A5          -0.00974  -0.00994  -0.00833   0.00175   0.02047
           A6          -0.02075  -0.02089  -0.02136   0.01189   0.01858
           D1          -0.02141  -0.02145  -0.02287   0.00135  -0.00728
           D2          -0.00889  -0.00884  -0.01099   0.01113  -0.00190
           D3          -0.00394  -0.00391  -0.00509   0.00660  -0.00096
           D4           0.00495   0.00493   0.00590  -0.00454   0.00093
                          A2        A3        A4        A5        A6
           A2           0.22696
           A3           0.02344   0.22647
           A4          -0.02255   0.02307   0.22794
           A5           0.02323  -0.02315   0.02280   0.22732
           A6           0.01367  -0.01585   0.01353  -0.01581   0.24213
           D1          -0.02940   0.02354  -0.02882   0.02129   0.03023
           D2          -0.00963   0.00703  -0.00938   0.00657   0.00922
           D3          -0.00497   0.00357  -0.00485   0.00338   0.00476
           D4           0.00466  -0.00346   0.00453  -0.00320  -0.00445
                          D1        D2        D3        D4
           D1           0.08167
           D2           0.01327   0.01186
           D3           0.00677   0.00222   0.00878
           D4          -0.00650  -0.00203  -0.00105   0.00859
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.07450   0.07879   0.14210   0.16380   0.24299
     Eigenvalues ---    0.25008   0.43620   0.62741   0.62781
 RFO step:  Lambda=-1.12501903D-06 EMin= 7.44989144D-02
 Quartic linear search produced a step of -0.15054.
 Iteration  1 RMS(Cart)=  0.00215013 RMS(Int)=  0.00000182
 Iteration  2 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000180
 ITry= 1 IFail=0 DXMaxC= 7.04D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.60717  -0.00026  -0.00157   0.00090  -0.00066   2.60650
    R2        2.60724  -0.00020  -0.00158   0.00100  -0.00058   2.60666
    R3        2.60887  -0.00063  -0.00136   0.00011  -0.00125   2.60762
    R4        3.88733  -0.00155  -0.00628  -0.00126  -0.00754   3.87978
    A1        1.82326   0.00007   0.00032   0.00035   0.00068   1.82393
    A2        1.82257   0.00018   0.00093  -0.00026   0.00067   1.82324
    A3        1.99196  -0.00005  -0.00055   0.00027  -0.00028   1.99167
    A4        1.82266   0.00020   0.00089  -0.00029   0.00060   1.82325
    A5        1.99126  -0.00018  -0.00066  -0.00014  -0.00080   1.99047
    A6        1.99245  -0.00016  -0.00065   0.00005  -0.00060   1.99185
    D1       -1.90977  -0.00022  -0.00102  -0.00018  -0.00120  -1.91097
    D2        2.09454  -0.00008  -0.00051   0.00057   0.00007   2.09461
    D3       -2.09454  -0.00007  -0.00032   0.00011  -0.00021  -2.09475
    D4        2.09411   0.00001   0.00019  -0.00047  -0.00028   2.09383
         Item               Value     Threshold  Converged?
 Maximum Force            0.001546     0.000450     NO 
 RMS     Force            0.000470     0.000300     NO 
 Maximum Displacement     0.007040     0.001800     NO 
 RMS     Displacement     0.002150     0.001200     NO 
 Predicted change in Energy=-8.354390D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:33 2025, MaxMem= 13421772800 cpu:               0.5 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.726569    0.000130    0.000393
      2          9           0       -1.290163   -0.844325    0.934057
      3          9           0       -1.289989   -0.384952   -1.198342
      4          9           0       -1.289120    1.231897    0.265723
      5         30           0        1.326522   -0.001912   -0.001306
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  F    1.379301   0.000000
     3  F    1.379383   2.181318   0.000000
     4  F    1.379896   2.181139   2.181213   0.000000
     5  Zn   2.053092   2.903723   2.902713   2.904336   0.000000
 Stoichiometry    CF3Zn(1+)
 Framework group  C1[X(CF3Zn)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.48D+00
 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        0.736296   -0.000129    0.000233
      2          9           0        1.299690   -0.936044    0.842326
      3          9           0        1.298202    1.197837    0.389895
      4          9           0        1.300564   -0.260958   -1.231710
      5         30           0       -1.316796   -0.000225   -0.000200
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           5.5911366           1.9529344           1.9528696
 Leave Link  202 at Tue Dec 16 22:41:33 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   128 symmetry adapted cartesian basis functions of A   symmetry.
 There are   125 symmetry adapted basis functions of A   symmetry.
   125 basis functions,   245 primitive gaussians,   128 cartesian basis functions
    31 alpha electrons       31 beta electrons
       nuclear repulsion energy       315.1115812043 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    5 NActive=    5 NUniq=    5 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=    5.
                        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      0.736296     -0.000129      0.000233
    2   F      2    1.7300  1.000      1.299690     -0.936044      0.842326
    3   F      3    1.7300  1.000      1.298202      1.197837      0.389895
    4   F      4    1.7300  1.000      1.300564     -0.260958     -1.231710
    5  Zn      5    1.3900  1.000     -1.316796     -0.000225     -0.000200
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       5
 GePol: Total number of spheres                      =       5
 GePol: Number of exposed spheres                    =       5 (100.00%)
 GePol: Number of points                             =     569
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.96D-08
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =      23
 GePol: Fraction of low-weight points (<1% of avg)   =       4.04%
 GePol: Cavity surface area                          =     92.395 Ang**2
 GePol: Cavity volume                                =     66.829 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0058134345 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      315.1173946388 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:33 2025, MaxMem= 13421772800 cpu:               0.9 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   125 RedAO= T EigKep=  4.29D-05  NBF=   125
 NBsUse=   125 1.00D-06 EigRej= -1.00D+00 NBFU=   125
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   128   128   128   128   128 MxSgAt=     5 MxSgA2=     5.
 Leave Link  302 at Tue Dec 16 22:41:33 2025, MaxMem= 13421772800 cpu:               5.0 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:41:33 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "Zn-OTF-1 ZNCF3.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.851250   -0.524761   -0.000055   -0.000015 Ang= -63.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Tue Dec 16 22:41:34 2025, MaxMem= 13421772800 cpu:               1.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=76807940.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   7875 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13390720886 LenY= 13390704061
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      971283.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.33D-15 for    368.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.14D-15 for    519    420.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.89D-15 for    247.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.78D-15 for    433    296.
 E= -2116.73120741344    
 DIIS: error= 1.18D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2116.73120741344     IErMin= 1 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 2.06D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.735 Goal=   None    Shift=    0.000
 RMSDP=1.71D-04 MaxDP=9.36D-03              OVMax= 6.56D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -2116.73120934768     Delta-E=       -0.000001934244 Rises=F Damp=F
 DIIS: error= 3.14D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2116.73120934768     IErMin= 2 ErrMin= 3.14D-05
 ErrMax= 3.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 2.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D+00 0.881D+00
 Coeff:      0.119D+00 0.881D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=2.47D-05 MaxDP=6.27D-04 DE=-1.93D-06 OVMax= 3.13D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -2116.73120930040     Delta-E=        0.000000047277 Rises=F Damp=F
 DIIS: error= 4.09D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2116.73120934768     IErMin= 2 ErrMin= 3.14D-05
 ErrMax= 4.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 2.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-01 0.570D+00 0.443D+00
 Coeff:     -0.125D-01 0.570D+00 0.443D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=3.14D-04 DE= 4.73D-08 OVMax= 8.84D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -2116.73120949842     Delta-E=       -0.000000198016 Rises=F Damp=F
 DIIS: error= 4.47D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2116.73120949842     IErMin= 4 ErrMin= 4.47D-06
 ErrMax= 4.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 2.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-01 0.153D+00 0.149D+00 0.708D+00
 Coeff:     -0.101D-01 0.153D+00 0.149D+00 0.708D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.60D-06 MaxDP=1.51D-04 DE=-1.98D-07 OVMax= 1.45D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -2116.73120949923     Delta-E=       -0.000000000809 Rises=F Damp=F
 DIIS: error= 2.02D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2116.73120949923     IErMin= 5 ErrMin= 2.02D-06
 ErrMax= 2.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-10 BMatP= 2.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-02 0.256D-01 0.392D-01 0.376D+00 0.563D+00
 Coeff:     -0.319D-02 0.256D-01 0.392D-01 0.376D+00 0.563D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=8.22D-07 MaxDP=2.34D-05 DE=-8.09D-10 OVMax= 1.16D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -2116.73120949985     Delta-E=       -0.000000000623 Rises=F Damp=F
 DIIS: error= 7.46D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2116.73120949985     IErMin= 6 ErrMin= 7.46D-07
 ErrMax= 7.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 9.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-03-0.811D-02-0.388D-03 0.683D-01 0.265D+00 0.675D+00
 Coeff:     -0.196D-03-0.811D-02-0.388D-03 0.683D-01 0.265D+00 0.675D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=2.57D-07 MaxDP=7.20D-06 DE=-6.23D-10 OVMax= 3.82D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -2116.73120949988     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 2.78D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2116.73120949988     IErMin= 7 ErrMin= 2.78D-07
 ErrMax= 2.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-12 BMatP= 8.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-03-0.625D-02-0.460D-02-0.139D-01 0.735D-01 0.355D+00
 Coeff-Com:  0.596D+00
 Coeff:      0.150D-03-0.625D-02-0.460D-02-0.139D-01 0.735D-01 0.355D+00
 Coeff:      0.596D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=4.37D-08 MaxDP=1.96D-06 DE=-2.91D-11 OVMax= 6.48D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -2116.73120949988     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2116.73120949988     IErMin= 8 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-14 BMatP= 8.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-04-0.509D-03-0.777D-03-0.626D-02-0.387D-03 0.307D-01
 Coeff-Com:  0.481D-01 0.929D+00
 Coeff:      0.386D-04-0.509D-03-0.777D-03-0.626D-02-0.387D-03 0.307D-01
 Coeff:      0.481D-01 0.929D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=8.19D-09 MaxDP=2.27D-07 DE=-5.46D-12 OVMax= 1.36D-07

 Error on total polarization charges =  0.02394
 SCF Done:  E(RB3LYP) =  -2116.73120950     A.U. after    8 cycles
            NFock=  8  Conv=0.82D-08     -V/T= 2.0031
 KE= 2.110241811876D+03 PE=-5.670752470467D+03 EE= 1.128662054452D+03
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.65
 (included in total energy above)
 Leave Link  502 at Tue Dec 16 22:41:35 2025, MaxMem= 13421772800 cpu:              52.5 elap:               1.3
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:35 2025, MaxMem= 13421772800 cpu:               0.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     159
 Leave Link  701 at Tue Dec 16 22:41:35 2025, MaxMem= 13421772800 cpu:              14.5 elap:               0.3
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:35 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:36 2025, MaxMem= 13421772800 cpu:              35.8 elap:               0.8
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-5.41473216D+00-6.40520403D-04 6.11657095D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000095328    0.000349668   -0.000069505
      2        9           0.000102001   -0.000077581    0.000020842
      3        9          -0.000014328   -0.000032367    0.000051911
      4        9           0.000163019   -0.000221148   -0.000044896
      5       30          -0.000346020   -0.000018572    0.000041648
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000349668 RMS     0.000154121
 Leave Link  716 at Tue Dec 16 22:41:36 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000346039 RMS     0.000135417
 Search for a local minimum.
 Step number   5 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13542D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -9.13D-06 DEPred=-8.35D-06 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 7.95D-03 DXNew= 8.4853D-01 2.3843D-02
 Trust test= 1.09D+00 RLast= 7.95D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.55532
           R2          -0.07480   0.55139
           R3          -0.06241  -0.06353   0.55347
           R4           0.01194   0.00561  -0.02273   0.15735
           A1           0.01295   0.01287   0.02050  -0.00358   0.22515
           A2           0.01245   0.01245   0.01512   0.00377  -0.02428
           A3          -0.00939  -0.00814  -0.01040  -0.01193   0.02451
           A4           0.00981   0.01128   0.01042  -0.01369  -0.02306
           A5          -0.00411  -0.00636  -0.00546   0.01789   0.02246
           A6          -0.01933  -0.01942  -0.02741   0.00568   0.02290
           D1          -0.01989  -0.02066  -0.02643   0.00396  -0.00401
           D2          -0.01052  -0.01003  -0.01757   0.00271   0.00002
           D3          -0.00412  -0.00447  -0.00733   0.00828  -0.00029
           D4           0.00640   0.00556   0.01024   0.00557  -0.00032
                          A2        A3        A4        A5        A6
           A2           0.22467
           A3           0.02597   0.22535
           A4          -0.02450   0.02733   0.22788
           A5           0.02544  -0.02863   0.02177   0.23034
           A6           0.01616  -0.01907   0.01485  -0.01734   0.23901
           D1          -0.03087   0.02196  -0.03168   0.02363   0.03156
           D2          -0.00928   0.00689  -0.00934   0.00587   0.00837
           D3          -0.00483   0.00270  -0.00561   0.00436   0.00467
           D4           0.00446  -0.00419   0.00373  -0.00151  -0.00370
                          D1        D2        D3        D4
           D1           0.09249
           D2           0.01462   0.01163
           D3           0.00799   0.00212   0.00908
           D4          -0.00663  -0.00189  -0.00065   0.00885
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.07485   0.07894   0.14288   0.15818   0.24197
     Eigenvalues ---    0.26370   0.43849   0.61438   0.62827
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     5    4
 RFO step:  Lambda=-1.42972406D-06.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-01 Rises=F DC= -9.13D-06 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.8209312405D-03 NUsed= 2 OKEnD=F EnDIS=F
 InvSVX:  RCond= 1.58D-05 Info=           0 Equed=N FErr=  1.79D-15 BErr=  7.42D-17
 DidBck=F Rises=F RFO-DIIS coefs:    1.31532   -0.31532
 Iteration  1 RMS(Cart)=  0.00089461 RMS(Int)=  0.00000029
 Iteration  2 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000016
 ITry= 1 IFail=0 DXMaxC= 2.38D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.60650   0.00002  -0.00021   0.00013  -0.00008   2.60642
    R2        2.60666  -0.00003  -0.00018   0.00000  -0.00018   2.60647
    R3        2.60762  -0.00027  -0.00039  -0.00031  -0.00071   2.60692
    R4        3.87978  -0.00035  -0.00238  -0.00005  -0.00242   3.87736
    A1        1.82393  -0.00000   0.00021  -0.00028  -0.00006   1.82387
    A2        1.82324   0.00012   0.00021   0.00031   0.00052   1.82376
    A3        1.99167  -0.00016  -0.00009  -0.00100  -0.00109   1.99059
    A4        1.82325   0.00002   0.00019   0.00023   0.00042   1.82368
    A5        1.99047   0.00009  -0.00025   0.00074   0.00049   1.99095
    A6        1.99185  -0.00005  -0.00019   0.00003  -0.00016   1.99169
    D1       -1.91097  -0.00005  -0.00038   0.00010  -0.00027  -1.91124
    D2        2.09461  -0.00005   0.00002  -0.00057  -0.00055   2.09406
    D3       -2.09475   0.00000  -0.00007   0.00034   0.00027  -2.09448
    D4        2.09383   0.00006  -0.00009   0.00091   0.00082   2.09465
         Item               Value     Threshold  Converged?
 Maximum Force            0.000346     0.000450     YES
 RMS     Force            0.000135     0.000300     YES
 Maximum Displacement     0.002381     0.001800     NO 
 RMS     Displacement     0.000895     0.001200     YES
 Predicted change in Energy=-7.148620D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:36 2025, MaxMem= 13421772800 cpu:               0.5 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.726546    0.000393    0.000114
      2          9           0       -1.289259   -0.844437    0.933905
      3          9           0       -1.290148   -0.385028   -1.198316
      4          9           0       -1.288629    1.231915    0.265621
      5         30           0        1.325262   -0.002004   -0.000799
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  F    1.379257   0.000000
     3  F    1.379286   2.181152   0.000000
     4  F    1.379521   2.181248   2.181197   0.000000
     5  Zn   2.051809   2.901566   2.901917   2.902750   0.000000
 Stoichiometry    CF3Zn(1+)
 Framework group  C1[X(CF3Zn)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.92D+00
 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        0.735852    0.000038    0.000012
      2          9           0        1.297919   -0.909129   -0.871679
      3          9           0        1.298440   -0.300730    1.222904
      4          9           0        1.299596    1.209123   -0.351250
      5         30           0       -1.315957    0.000213    0.000005
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           5.5912601           1.9549851           1.9549508
 Leave Link  202 at Tue Dec 16 22:41:36 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   128 symmetry adapted cartesian basis functions of A   symmetry.
 There are   125 symmetry adapted basis functions of A   symmetry.
   125 basis functions,   245 primitive gaussians,   128 cartesian basis functions
    31 alpha electrons       31 beta electrons
       nuclear repulsion energy       315.2259415479 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    5 NActive=    5 NUniq=    5 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=    5.
                        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      0.735852      0.000038      0.000012
    2   F      2    1.7300  1.000      1.297919     -0.909129     -0.871679
    3   F      3    1.7300  1.000      1.298440     -0.300730      1.222904
    4   F      4    1.7300  1.000      1.299596      1.209123     -0.351250
    5  Zn      5    1.3900  1.000     -1.315957      0.000213      0.000005
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       5
 GePol: Total number of spheres                      =       5
 GePol: Number of exposed spheres                    =       5 (100.00%)
 GePol: Number of points                             =     574
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.35D-09
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =      30
 GePol: Fraction of low-weight points (<1% of avg)   =       5.23%
 GePol: Cavity surface area                          =     92.258 Ang**2
 GePol: Cavity volume                                =     66.768 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0058116738 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      315.2317532218 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:36 2025, MaxMem= 13421772800 cpu:               1.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   125 RedAO= T EigKep=  4.29D-05  NBF=   125
 NBsUse=   125 1.00D-06 EigRej= -1.00D+00 NBFU=   125
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   128   128   128   128   128 MxSgAt=     5 MxSgA2=     5.
 Leave Link  302 at Tue Dec 16 22:41:36 2025, MaxMem= 13421772800 cpu:               3.6 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:41:36 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "Zn-OTF-1 ZNCF3.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.732685   -0.680567   -0.000099    0.000129 Ang= -85.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Tue Dec 16 22:41:36 2025, MaxMem= 13421772800 cpu:               1.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=76807940.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   7875 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13390720886 LenY= 13390704061
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      988428.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.89D-15 for    367.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.00D-15 for    426    303.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.66D-15 for    370.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-15 for    367    281.
 E= -2116.73120901755    
 DIIS: error= 4.08D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2116.73120901755     IErMin= 1 ErrMin= 4.08D-05
 ErrMax= 4.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 4.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.735 Goal=   None    Shift=    0.000
 RMSDP=5.79D-05 MaxDP=3.03D-03              OVMax= 3.05D-04

 Cycle   2  Pass 1  IDiag  1:
 E= -2116.73120958898     Delta-E=       -0.000000571428 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2116.73120958898     IErMin= 2 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 4.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-01 0.931D+00
 Coeff:      0.695D-01 0.931D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=8.96D-06 MaxDP=2.21D-04 DE=-5.71D-07 OVMax= 1.08D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -2116.73120957654     Delta-E=        0.000000012446 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2116.73120958898     IErMin= 2 ErrMin= 1.32D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-08 BMatP= 3.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-01 0.594D+00 0.434D+00
 Coeff:     -0.284D-01 0.594D+00 0.434D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.90D-06 MaxDP=1.14D-04 DE= 1.24D-08 OVMax= 3.81D-05

 Cycle   4  Pass 1  IDiag  1:
 E= -2116.73120961450     Delta-E=       -0.000000037964 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2116.73120961450     IErMin= 4 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 3.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.971D-02 0.108D+00 0.118D+00 0.785D+00
 Coeff:     -0.971D-02 0.108D+00 0.118D+00 0.785D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=5.86D-05 DE=-3.80D-08 OVMax= 5.12D-06

 Cycle   5  Pass 1  IDiag  1:
 E= -2116.73120961461     Delta-E=       -0.000000000110 Rises=F Damp=F
 DIIS: error= 8.68D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2116.73120961461     IErMin= 5 ErrMin= 8.68D-07
 ErrMax= 8.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 3.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-02 0.232D-01 0.405D-01 0.425D+00 0.514D+00
 Coeff:     -0.297D-02 0.232D-01 0.405D-01 0.425D+00 0.514D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.79D-07 MaxDP=1.03D-05 DE=-1.10D-10 OVMax= 4.12D-06

 Cycle   6  Pass 1  IDiag  1:
 E= -2116.73120961471     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 2.69D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2116.73120961471     IErMin= 6 ErrMin= 2.69D-07
 ErrMax= 2.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.595D-04-0.705D-02 0.779D-03 0.754D-01 0.240D+00 0.691D+00
 Coeff:      0.595D-04-0.705D-02 0.779D-03 0.754D-01 0.240D+00 0.691D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=9.65D-08 MaxDP=2.68D-06 DE=-1.04D-10 OVMax= 1.31D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -2116.73120961472     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 8.90D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2116.73120961472     IErMin= 7 ErrMin= 8.90D-08
 ErrMax= 8.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-03-0.543D-02-0.326D-02-0.632D-03 0.864D-01 0.376D+00
 Coeff-Com:  0.547D+00
 Coeff:      0.203D-03-0.543D-02-0.326D-02-0.632D-03 0.864D-01 0.376D+00
 Coeff:      0.547D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.55D-08 MaxDP=4.77D-07 DE=-1.36D-12 OVMax= 2.98D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -2116.73120961472     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 9.24D-09 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2116.73120961472     IErMin= 8 ErrMin= 9.24D-09
 ErrMax= 9.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-14 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.705D-04-0.135D-02-0.124D-02-0.619D-02 0.169D-01 0.903D-01
 Coeff-Com:  0.147D+00 0.755D+00
 Coeff:      0.705D-04-0.135D-02-0.124D-02-0.619D-02 0.169D-01 0.903D-01
 Coeff:      0.147D+00 0.755D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=4.79D-09 MaxDP=9.72D-08 DE=-9.09D-13 OVMax= 6.73D-08

 Error on total polarization charges =  0.02395
 SCF Done:  E(RB3LYP) =  -2116.73120961     A.U. after    8 cycles
            NFock=  8  Conv=0.48D-08     -V/T= 2.0031
 KE= 2.110243538030D+03 PE=-5.670980303546D+03 EE= 1.128773802680D+03
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.65
 (included in total energy above)
 Leave Link  502 at Tue Dec 16 22:41:38 2025, MaxMem= 13421772800 cpu:              56.2 elap:               1.4
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:38 2025, MaxMem= 13421772800 cpu:               0.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     159
 Leave Link  701 at Tue Dec 16 22:41:38 2025, MaxMem= 13421772800 cpu:              13.9 elap:               0.3
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:38 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:              31.8 elap:               0.7
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-5.40990298D+00 2.26126159D-04 2.72784272D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000017679    0.000189567   -0.000112478
      2        9           0.000005839   -0.000072650    0.000076874
      3        9          -0.000048920   -0.000008403    0.000019284
      4        9           0.000024468   -0.000106707    0.000001667
      5       30           0.000036292   -0.000001808    0.000014652
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000189567 RMS     0.000071405
 Leave Link  716 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000104586 RMS     0.000049943
 Search for a local minimum.
 Step number   6 out of a maximum of   24
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .49943D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6
 DE= -1.15D-07 DEPred=-7.15D-07 R= 1.61D-01
 Trust test= 1.61D-01 RLast= 3.07D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.54559
           R2          -0.08487   0.54261
           R3          -0.04119  -0.05461   0.52122
           R4           0.03382   0.00132  -0.04115   0.18859
           A1           0.00609   0.00601   0.01217  -0.02409   0.22204
           A2           0.00424   0.00967   0.01573  -0.00764  -0.02083
           A3           0.00124  -0.00364  -0.03564  -0.03952   0.02013
           A4           0.01302   0.01833   0.01903  -0.00114  -0.01836
           A5          -0.01209  -0.01260   0.01505   0.04345   0.02382
           A6          -0.01160  -0.01521  -0.02328   0.02412   0.02182
           D1          -0.02060  -0.02527  -0.03188   0.00328  -0.00740
           D2          -0.00388  -0.00561  -0.01744   0.01253  -0.00067
           D3          -0.00388  -0.00571  -0.00921   0.00882  -0.00156
           D4          -0.00000  -0.00010   0.00824  -0.00371  -0.00089
                          A2        A3        A4        A5        A6
           A2           0.22713
           A3           0.03203   0.20515
           A4          -0.02799   0.03689   0.21982
           A5           0.02194  -0.01775   0.01919   0.22131
           A6           0.01198  -0.01999   0.01453  -0.01594   0.24326
           D1          -0.03195   0.01673  -0.02840   0.02669   0.03540
           D2          -0.01268   0.00617  -0.01057   0.00836   0.01171
           D3          -0.00540   0.00102  -0.00480   0.00585   0.00590
           D4           0.00728  -0.00515   0.00577  -0.00251  -0.00581
                          D1        D2        D3        D4
           D1           0.09698
           D2           0.01800   0.01368
           D3           0.00868   0.00291   0.00919
           D4          -0.00932  -0.00316  -0.00133   0.00945
 ITU=  0  1  1  1  1  0
     Eigenvalues ---    0.07119   0.07537   0.14335   0.16022   0.24229
     Eigenvalues ---    0.27556   0.43390   0.57399   0.63080
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     6    5    4
 RFO step:  Lambda=-1.28776281D-07.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -1.15D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2546072181D-03 NUsed= 3 OKEnD=F EnDIS=F
 InvSVX:  RCond= 1.47D-07 Info=           0 Equed=N FErr=  1.91D-14 BErr=  6.72D-17
 DidBck=F Rises=F RFO-DIIS coefs:    1.59336   -0.79215    0.19879
 Iteration  1 RMS(Cart)=  0.00035475 RMS(Int)=  0.00000016
 Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000013
 ITry= 1 IFail=0 DXMaxC= 6.93D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.60642   0.00009   0.00008   0.00016   0.00024   2.60666
    R2        2.60647   0.00001   0.00001   0.00002   0.00003   2.60650
    R3        2.60692  -0.00010  -0.00017  -0.00011  -0.00028   2.60663
    R4        3.87736   0.00004   0.00006   0.00001   0.00007   3.87743
    A1        1.82387  -0.00000  -0.00017   0.00007  -0.00010   1.82377
    A2        1.82376   0.00001   0.00018  -0.00026  -0.00008   1.82368
    A3        1.99059  -0.00008  -0.00059  -0.00003  -0.00061   1.98997
    A4        1.82368  -0.00003   0.00013  -0.00005   0.00009   1.82376
    A5        1.99095   0.00007   0.00045   0.00009   0.00054   1.99149
    A6        1.99169   0.00002   0.00002   0.00014   0.00016   1.99185
    D1       -1.91124   0.00001   0.00008   0.00003   0.00011  -1.91113
    D2        2.09406  -0.00001  -0.00034   0.00014  -0.00020   2.09386
    D3       -2.09448   0.00002   0.00020   0.00026   0.00046  -2.09402
    D4        2.09465   0.00003   0.00054   0.00011   0.00066   2.09530
         Item               Value     Threshold  Converged?
 Maximum Force            0.000105     0.000450     YES
 RMS     Force            0.000050     0.000300     YES
 Maximum Displacement     0.000693     0.001800     YES
 RMS     Displacement     0.000355     0.001200     YES
 Predicted change in Energy=-5.171246D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3793         -DE/DX =    0.0001              !
 ! R2    R(1,3)                  1.3793         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.3795         -DE/DX =   -0.0001              !
 ! R4    R(1,5)                  2.0518         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              104.5001         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              104.4939         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              114.0521         -DE/DX =   -0.0001              !
 ! A4    A(3,1,4)              104.4889         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              114.0733         -DE/DX =    0.0001              !
 ! A6    A(4,1,5)              114.1154         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -109.5061         -DE/DX =    0.0                 !
 ! D2    D(2,1,5,3)            119.9806         -DE/DX =    0.0                 !
 ! D3    D(2,1,5,4)           -120.0049         -DE/DX =    0.0                 !
 ! D4    D(3,1,5,4)            120.0145         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Largest change from initial coordinates is atom    1       0.036 Angstoms.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               0.7 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.726546    0.000393    0.000114
      2          9           0       -1.289259   -0.844437    0.933905
      3          9           0       -1.290148   -0.385028   -1.198316
      4          9           0       -1.288629    1.231915    0.265621
      5         30           0        1.325262   -0.002004   -0.000799
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  F    1.379257   0.000000
     3  F    1.379286   2.181152   0.000000
     4  F    1.379521   2.181248   2.181197   0.000000
     5  Zn   2.051809   2.901566   2.901917   2.902750   0.000000
 Stoichiometry    CF3Zn(1+)
 Framework group  C1[X(CF3Zn)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.27D-12
 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        0.735852    0.000038    0.000012
      2          9           0        1.297919   -0.909129   -0.871679
      3          9           0        1.298440   -0.300730    1.222904
      4          9           0        1.299596    1.209123   -0.351250
      5         30           0       -1.315957    0.000213    0.000005
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           5.5912601           1.9549851           1.9549508
 Leave Link  202 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

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

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -347.29658 -42.25639 -37.24171 -37.24171 -37.24004
 Alpha  occ. eigenvalues --  -24.73286 -24.73284 -24.73279 -10.40592  -4.83069
 Alpha  occ. eigenvalues --   -3.22055  -3.22055  -3.21946  -1.29094  -1.20876
 Alpha  occ. eigenvalues --   -1.20868  -0.68829  -0.57098  -0.57094  -0.54463
 Alpha  occ. eigenvalues --   -0.47381  -0.47381  -0.47254  -0.47252  -0.47059
 Alpha  occ. eigenvalues --   -0.45937  -0.45936  -0.42081  -0.42077  -0.40381
 Alpha  occ. eigenvalues --   -0.29667
 Alpha virt. eigenvalues --   -0.06489   0.01101   0.01339   0.01340   0.04996
 Alpha virt. eigenvalues --    0.07569   0.07953   0.07954   0.11222   0.11227
 Alpha virt. eigenvalues --    0.12566   0.18028   0.18033   0.18629   0.20879
 Alpha virt. eigenvalues --    0.23130   0.23132   0.25132   0.27405   0.27411
 Alpha virt. eigenvalues --    0.30582   0.31680   0.34244   0.34246   0.34798
 Alpha virt. eigenvalues --    0.38947   0.38960   0.41085   0.42246   0.42249
 Alpha virt. eigenvalues --    0.45410   0.45418   0.46246   0.56748   0.56760
 Alpha virt. eigenvalues --    0.63767   0.73875   0.81298   0.81317   0.87142
 Alpha virt. eigenvalues --    1.21658   1.21662   1.40108   1.53164   1.53176
 Alpha virt. eigenvalues --    1.58823   1.59337   1.59339   1.61959   1.65989
 Alpha virt. eigenvalues --    1.66231   1.66234   1.67343   1.82606   1.83467
 Alpha virt. eigenvalues --    1.83477   1.85026   1.85030   1.85958   2.02848
 Alpha virt. eigenvalues --    2.02851   2.06431   2.07410   2.07417   2.11011
 Alpha virt. eigenvalues --    2.11046   2.17002   2.28911   2.34286   2.34295
 Alpha virt. eigenvalues --    2.36527   2.36530   2.37061   2.37113   2.42426
 Alpha virt. eigenvalues --    2.42432   2.50790   2.53822   2.53839   2.61472
 Alpha virt. eigenvalues --    2.66538   2.66548   2.83698   3.14851   3.17379
 Alpha virt. eigenvalues --    3.17398   3.94072   3.94073   4.05174   4.56491
 Alpha virt. eigenvalues --    5.46806   5.46823   6.28657  47.64201
          Condensed to atoms (all electrons):
               1          2          3          4          5
     1  C    4.346435   0.147506   0.147523   0.147594   0.417029
     2  F    0.147506   9.363667  -0.039555  -0.039595  -0.080473
     3  F    0.147523  -0.039555   9.363654  -0.039636  -0.080481
     4  F    0.147594  -0.039595  -0.039636   9.363772  -0.080373
     5  Zn   0.417029  -0.080473  -0.080481  -0.080373  28.563395
 Mulliken charges:
               1
     1  C    0.793913
     2  F   -0.351549
     3  F   -0.351506
     4  F   -0.351761
     5  Zn   1.260903
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.793913
     2  F   -0.351549
     3  F   -0.351506
     4  F   -0.351761
     5  Zn   1.260903
 Electronic spatial extent (au):  <R**2>=            573.7827
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -13.7506    Y=              0.0006    Z=              0.0007  Tot=             13.7506
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -17.8526   YY=            -32.1906   ZZ=            -32.1891
   XY=             -0.0039   XZ=              0.0007   YZ=              0.0008
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              9.5582   YY=             -4.7798   ZZ=             -4.7783
   XY=             -0.0039   XZ=              0.0007   YZ=              0.0008
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -69.9063  YYY=             -1.2224  ZZZ=             -1.3882  XYY=            -17.1816
  XXY=             -0.0013  XXZ=              0.0012  XZZ=            -17.1782  YZZ=              1.2269
  YYZ=              1.3903  XYZ=              0.0021
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -252.2705 YYYY=            -98.0563 ZZZZ=            -98.0429 XXXY=             -0.0234
 XXXZ=              0.0020 YYYX=             -1.2566 YYYZ=              0.0017 ZZZX=             -1.4122
 ZZZY=              0.0018 XXYY=            -66.2930 XXZZ=            -66.2854 YYZZ=            -32.6834
 XXYZ=              0.0038 YYXZ=              1.4142 ZZXY=              1.2437
 N-N= 3.152317532218D+02 E-N=-5.670980305621D+03  KE= 2.110243538030D+03
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               5.0 elap:               0.1
 (Enter /home/dell/gs16/g16/l9999.exe)
 1\1\GINC-NODE01\FOpt\RB3LYP\6-31+G(d)\C1F3Zn1(1+)\DELL\16-Dec-2025\0\\
 #p opt freq rb3lyp/6-31+g(d) scrf=(smd,solvent=water) guess=mix int=ul
 trafine scf=xqc\\"Sketch 9"\\1,1\C,-0.7265458449,0.0003926166,0.000113
 6653\F,-1.2892586659,-0.8444367641,0.9339054069\F,-1.2901477539,-0.385
 0277933,-1.1983160319\F,-1.2886286231,1.2319149916,0.265621095\Zn,1.32
 52618878,-0.0020043609,-0.0007991752\\Version=ES64L-G16RevA.03\State=1
 -A\HF=-2116.7312096\RMSD=4.792e-09\RMSF=7.140e-05\Dipole=5.4098983,-0.
 0065749,-0.002682\Quadrupole=7.1062559,-3.553751,-3.5525049,-0.0104231
 ,-0.0044078,-0.0005\PG=C01 [X(C1F3Zn1)]\\@


 WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE
 TWO-AND-TWENTY YEARS.  DURING THESE TWO AND TWENTY
 YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS,
 MANY OF WHICH ARE INCURABLE.  YET EVEN IN THIS DREADFUL STATE
 MEN STILL STRUT AND POSE ON THE STAGE OF LIFE.
 THEY MAKE LOVE AT THE RISK OF DESTRUCTION,
 INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY
 WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND
 AGES.

                                              -- VOLTAIRE
 Leave Link 9999 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 Job cpu time:       0 days  0 hours 13 minutes 15.9 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 19.0 seconds.
 File lengths (MBytes):  RWF=     17 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 16 at Tue Dec 16 22:41:39 2025.
 (Enter /home/dell/gs16/g16/l1.exe)
 Link1:  Proceeding to internal job step number  2.
 ---------------------------------------------------------------------
 #P 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=-5,75=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,8=3,13=1,38=6,98=1/2,8;
 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;
 Leave Link    1 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               0.5 elap:               0.0
 (Enter /home/dell/gs16/g16/l101.exe)
 Structure from the checkpoint file:  "Zn-OTF-1 ZNCF3.chk"
 ----------
 "Sketch 9"
 ----------
 Charge =  1 Multiplicity = 1
 Redundant internal coordinates found in file.  (old form).
 C,0,-0.7265458449,0.0003926166,0.0001136653
 F,0,-1.2892586659,-0.8444367641,0.9339054069
 F,0,-1.2901477539,-0.3850277933,-1.1983160319
 F,0,-1.2886286231,1.2319149916,0.265621095
 Zn,0,1.3252618878,-0.0020043609,-0.0007991752
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1
 NAtoms=      5 NQM=        5 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5
 IAtWgt=          12          19          19          19          64
 AtmWgt=  12.0000000  18.9984032  18.9984032  18.9984032  63.9291454
 NucSpn=           0           1           1           1           0
 AtZEff=   3.6000000   6.7500000   6.7500000   6.7500000  25.5000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.6288670   2.6288670   2.6288670   0.0000000
 AtZNuc=   6.0000000   9.0000000   9.0000000   9.0000000  30.0000000
 Leave Link  101 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               5.2 elap:               0.1
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3793         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.3793         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.3795         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  2.0518         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              104.5001         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              104.4939         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              114.0521         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              104.4889         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              114.0733         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              114.1154         calculate D2E/DX2 analytically  !
 ! D1    D(2,1,4,3)           -109.5061         calculate D2E/DX2 analytically  !
 ! D2    D(2,1,5,3)            119.9806         calculate D2E/DX2 analytically  !
 ! D3    D(2,1,5,4)           -120.0049         calculate D2E/DX2 analytically  !
 ! D4    D(3,1,5,4)            120.0145         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

 Leave Link  103 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.726546    0.000393    0.000114
      2          9           0       -1.289259   -0.844437    0.933905
      3          9           0       -1.290148   -0.385028   -1.198316
      4          9           0       -1.288629    1.231915    0.265621
      5         30           0        1.325262   -0.002004   -0.000799
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  F    1.379257   0.000000
     3  F    1.379286   2.181152   0.000000
     4  F    1.379521   2.181248   2.181197   0.000000
     5  Zn   2.051809   2.901566   2.901917   2.902750   0.000000
 Stoichiometry    CF3Zn(1+)
 Framework group  C1[X(CF3Zn)]
 Deg. of freedom     9
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.24D-12
 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        0.735852    0.000038    0.000012
      2          9           0        1.297919   -0.909129   -0.871679
      3          9           0        1.298440   -0.300730    1.222904
      4          9           0        1.299596    1.209123   -0.351250
      5         30           0       -1.315957    0.000213    0.000005
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           5.5912601           1.9549851           1.9549508
 Leave Link  202 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               0.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l301.exe)
 Standard basis: 6-31+G(d) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   128 symmetry adapted cartesian basis functions of A   symmetry.
 There are   125 symmetry adapted basis functions of A   symmetry.
   125 basis functions,   245 primitive gaussians,   128 cartesian basis functions
    31 alpha electrons       31 beta electrons
       nuclear repulsion energy       315.2259415479 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=    5 NActive=    5 NUniq=    5 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=    5.
                        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      0.735852      0.000038      0.000012
    2   F      2    1.7300  1.000      1.297919     -0.909129     -0.871679
    3   F      3    1.7300  1.000      1.298440     -0.300730      1.222904
    4   F      4    1.7300  1.000      1.299596      1.209123     -0.351250
    5  Zn      5    1.3900  1.000     -1.315957      0.000213      0.000005
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       5
 GePol: Total number of spheres                      =       5
 GePol: Number of exposed spheres                    =       5 (100.00%)
 GePol: Number of points                             =     574
 GePol: Average weight of points                     =       0.16
 GePol: Minimum weight of points                     =   0.35D-09
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =      30
 GePol: Fraction of low-weight points (<1% of avg)   =       5.23%
 GePol: Cavity surface area                          =     92.258 Ang**2
 GePol: Cavity volume                                =     66.768 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0058116738 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      315.2317532218 Hartrees.
 Leave Link  301 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               1.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   125 RedAO= T EigKep=  4.29D-05  NBF=   125
 NBsUse=   125 1.00D-06 EigRej= -1.00D+00 NBFU=   125
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   128   128   128   128   128 MxSgAt=     5 MxSgA2=     5.
 Leave Link  302 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               5.1 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "Zn-OTF-1 ZNCF3.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Tue Dec 16 22:41:39 2025, MaxMem= 13421772800 cpu:               1.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=76807940.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   7875 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13390720886 LenY= 13390704061
 Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      988428.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.44D-15 for     33.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.28D-15 for    375    237.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.44D-15 for    182.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.44D-15 for    433    172.
 E= -2116.73120961472    
 DIIS: error= 1.04D-08 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2116.73120961472     IErMin= 1 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-14 BMatP= 1.52D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.18D-09 MaxDP=6.89D-08              OVMax= 5.04D-08

 Error on total polarization charges =  0.02395
 SCF Done:  E(RB3LYP) =  -2116.73120961     A.U. after    1 cycles
            NFock=  1  Conv=0.32D-08     -V/T= 2.0031
 KE= 2.110243535444D+03 PE=-5.670980303035D+03 EE= 1.128773804754D+03
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       3.65
 (included in total energy above)
 Leave Link  502 at Tue Dec 16 22:41:40 2025, MaxMem= 13421772800 cpu:              31.0 elap:               0.7
 (Enter /home/dell/gs16/g16/l508.exe)
 QCSCF skips out because SCF is already converged.
 Leave Link  508 at Tue Dec 16 22:41:40 2025, MaxMem= 13421772800 cpu:               0.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   125
 NBasis=   125 NAE=    31 NBE=    31 NFC=     0 NFV=     0
 NROrb=    125 NOA=    31 NOB=    31 NVA=    94 NVB=    94

 **** Warning!!: The largest alpha MO coefficient is  0.62423972D+02

 Leave Link  801 at Tue Dec 16 22:41:40 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l1101.exe)
 Using compressed storage, NAtomX=     5.
 Will process      6 centers per pass.
 Leave Link 1101 at Tue Dec 16 22:41:40 2025, MaxMem= 13421772800 cpu:               5.8 elap:               0.1
 (Enter /home/dell/gs16/g16/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Dec 16 22:41:40 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=     5.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=   13421772304.
 G2DrvN: will do     6 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      3107 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 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.
 GePol: Maximum number of non-zero 1st derivatives   =     159
 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.
 Leave Link 1110 at Tue Dec 16 22:41:42 2025, MaxMem= 13421772800 cpu:              89.1 elap:               1.9
 (Enter /home/dell/gs16/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          IDoAtm=11111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         1547 words used for storage of precomputed grid.
 Keep R1 ints in memory in canonical form, NReq=76644318.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   7875 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Two-electron integral symmetry not used.
          MDV=   13421772800 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=       0.
          There are    18 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     15 vectors produced by pass  0 Test12= 1.62D-14 5.56D-09 XBig12= 2.92D+01 4.42D+00.
 AX will form    15 AO Fock derivatives at one time.
     15 vectors produced by pass  1 Test12= 1.62D-14 5.56D-09 XBig12= 3.15D+00 3.74D-01.
     15 vectors produced by pass  2 Test12= 1.62D-14 5.56D-09 XBig12= 5.95D-02 5.41D-02.
     15 vectors produced by pass  3 Test12= 1.62D-14 5.56D-09 XBig12= 1.51D-03 1.12D-02.
     15 vectors produced by pass  4 Test12= 1.62D-14 5.56D-09 XBig12= 6.66D-06 6.61D-04.
     15 vectors produced by pass  5 Test12= 1.62D-14 5.56D-09 XBig12= 3.47D-08 4.29D-05.
      8 vectors produced by pass  6 Test12= 1.62D-14 5.56D-09 XBig12= 1.06D-10 1.72D-06.
      3 vectors produced by pass  7 Test12= 1.62D-14 5.56D-09 XBig12= 1.46D-13 7.39D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   101 with    15 vectors.
 FullF1:  Do perturbations      1 to       3.
 Isotropic polarizability for W=    0.000000       37.44 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.
 Leave Link 1002 at Tue Dec 16 22:41:44 2025, MaxMem= 13421772800 cpu:              78.8 elap:               1.7
 (Enter /home/dell/gs16/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

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

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -347.29658 -42.25639 -37.24171 -37.24171 -37.24004
 Alpha  occ. eigenvalues --  -24.73286 -24.73284 -24.73279 -10.40592  -4.83069
 Alpha  occ. eigenvalues --   -3.22055  -3.22055  -3.21946  -1.29094  -1.20876
 Alpha  occ. eigenvalues --   -1.20868  -0.68829  -0.57098  -0.57094  -0.54463
 Alpha  occ. eigenvalues --   -0.47381  -0.47381  -0.47254  -0.47252  -0.47059
 Alpha  occ. eigenvalues --   -0.45937  -0.45936  -0.42081  -0.42077  -0.40381
 Alpha  occ. eigenvalues --   -0.29667
 Alpha virt. eigenvalues --   -0.06489   0.01101   0.01339   0.01340   0.04996
 Alpha virt. eigenvalues --    0.07569   0.07953   0.07954   0.11222   0.11227
 Alpha virt. eigenvalues --    0.12566   0.18028   0.18033   0.18629   0.20879
 Alpha virt. eigenvalues --    0.23130   0.23132   0.25132   0.27405   0.27411
 Alpha virt. eigenvalues --    0.30582   0.31680   0.34244   0.34246   0.34798
 Alpha virt. eigenvalues --    0.38947   0.38960   0.41085   0.42246   0.42249
 Alpha virt. eigenvalues --    0.45410   0.45418   0.46246   0.56748   0.56760
 Alpha virt. eigenvalues --    0.63767   0.73875   0.81298   0.81317   0.87142
 Alpha virt. eigenvalues --    1.21658   1.21662   1.40108   1.53164   1.53176
 Alpha virt. eigenvalues --    1.58823   1.59337   1.59339   1.61959   1.65989
 Alpha virt. eigenvalues --    1.66231   1.66234   1.67343   1.82606   1.83467
 Alpha virt. eigenvalues --    1.83477   1.85026   1.85030   1.85958   2.02848
 Alpha virt. eigenvalues --    2.02851   2.06431   2.07410   2.07417   2.11011
 Alpha virt. eigenvalues --    2.11046   2.17002   2.28911   2.34286   2.34295
 Alpha virt. eigenvalues --    2.36527   2.36530   2.37061   2.37113   2.42426
 Alpha virt. eigenvalues --    2.42432   2.50790   2.53822   2.53839   2.61472
 Alpha virt. eigenvalues --    2.66538   2.66548   2.83698   3.14851   3.17379
 Alpha virt. eigenvalues --    3.17398   3.94072   3.94073   4.05174   4.56491
 Alpha virt. eigenvalues --    5.46806   5.46823   6.28657  47.64201
          Condensed to atoms (all electrons):
               1          2          3          4          5
     1  C    4.346435   0.147506   0.147523   0.147594   0.417029
     2  F    0.147506   9.363667  -0.039555  -0.039595  -0.080473
     3  F    0.147523  -0.039555   9.363654  -0.039636  -0.080481
     4  F    0.147594  -0.039595  -0.039636   9.363771  -0.080373
     5  Zn   0.417029  -0.080473  -0.080481  -0.080373  28.563395
 Mulliken charges:
               1
     1  C    0.793913
     2  F   -0.351549
     3  F   -0.351506
     4  F   -0.351761
     5  Zn   1.260903
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.793913
     2  F   -0.351549
     3  F   -0.351506
     4  F   -0.351761
     5  Zn   1.260903
 APT charges:
               1
     1  C    1.783485
     2  F   -0.802624
     3  F   -0.803496
     4  F   -0.803212
     5  Zn   1.625847
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.783485
     2  F   -0.802624
     3  F   -0.803496
     4  F   -0.803212
     5  Zn   1.625847
 Electronic spatial extent (au):  <R**2>=            573.7827
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -13.7506    Y=              0.0006    Z=              0.0007  Tot=             13.7506
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -17.8526   YY=            -32.1906   ZZ=            -32.1891
   XY=             -0.0039   XZ=              0.0007   YZ=              0.0008
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              9.5582   YY=             -4.7798   ZZ=             -4.7783
   XY=             -0.0039   XZ=              0.0007   YZ=              0.0008
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -69.9063  YYY=             -1.2224  ZZZ=             -1.3882  XYY=            -17.1816
  XXY=             -0.0013  XXZ=              0.0012  XZZ=            -17.1782  YZZ=              1.2269
  YYZ=              1.3903  XYZ=              0.0021
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -252.2705 YYYY=            -98.0563 ZZZZ=            -98.0429 XXXY=             -0.0234
 XXXZ=              0.0020 YYYX=             -1.2566 YYYZ=              0.0017 ZZZX=             -1.4122
 ZZZY=              0.0018 XXYY=            -66.2930 XXZZ=            -66.2854 YYZZ=            -32.6834
 XXYZ=              0.0038 YYXZ=              1.4141 ZZXY=              1.2437
 N-N= 3.152317532218D+02 E-N=-5.670980300957D+03  KE= 2.110243535444D+03
  Exact polarizability:  44.786  -0.000  33.772  -0.001  -0.004  33.766
 Approx polarizability:  42.511   0.005  34.886  -0.000  -0.000  34.883
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Dec 16 22:41:44 2025, MaxMem= 13421772800 cpu:               2.5 elap:               0.1
 (Enter /home/dell/gs16/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral second derivatives.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     159
 Leave Link  701 at Tue Dec 16 22:41:45 2025, MaxMem= 13421772800 cpu:              61.4 elap:               1.3
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Dec 16 22:41:45 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    100127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Dec 16 22:41:48 2025, MaxMem= 13421772800 cpu:             123.9 elap:               2.6
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-5.40990286D+00 2.26393858D-04 2.72927833D-04
 Polarizability= 4.47864744D+01-4.10880709D-04 3.37719309D+01
                -1.10076606D-03-4.28471642D-03 3.37662718D+01
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.9478    0.0120    0.0127    0.0127   93.0166   93.7121
 Low frequencies ---  234.8173  235.5100  303.2474
 Diagonal vibrational polarizability:
       30.4326012      18.4631820      18.4837936
 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 --    225.0642               226.1073               303.2469
 Red. masses --     19.4238                19.4267                28.8384
 Frc consts  --      0.5797                 0.5852                 1.5625
 IR Inten    --     13.9542                14.0096                77.7527
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.18  -0.31    -0.00   0.30  -0.18    -0.18  -0.00  -0.00
     2   9     0.70  -0.00  -0.07    -0.20   0.13  -0.12    -0.49  -0.05  -0.05
     3   9    -0.52  -0.11  -0.07    -0.51   0.13  -0.00    -0.49  -0.02   0.07
     4   9    -0.18  -0.06  -0.16     0.70   0.04  -0.06    -0.50   0.07  -0.02
     5  30    -0.00   0.09   0.15     0.00  -0.15   0.09     0.47   0.00   0.00
                      4                      5                      6
                      A                      A                      A
 Frequencies --    495.2911               495.5945               691.7103
 Red. masses --     18.3948                18.3958                18.2558
 Frc consts  --      2.6587                 2.6621                 5.1464
 IR Inten    --      2.6097                 2.6366                 0.0002
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.28  -0.10    -0.00  -0.10  -0.28     0.35  -0.00  -0.00
     2   9    -0.02  -0.21   0.54     0.03  -0.51  -0.13    -0.01  -0.39  -0.37
     3   9    -0.02  -0.40  -0.39    -0.03   0.42  -0.33    -0.01  -0.13   0.52
     4   9     0.04   0.50  -0.10    -0.00   0.13   0.57    -0.01   0.52  -0.15
     5  30    -0.00  -0.02   0.01    -0.00   0.01   0.02    -0.06   0.00   0.00
                      7                      8                      9
                      A                      A                      A
 Frequencies --    979.7725               980.7108              1149.6526
 Red. masses --     13.2252                13.2261                12.9568
 Frc consts  --      7.4800                 7.4948                10.0898
 IR Inten    --    385.5989               385.0709               377.1087
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.80  -0.43     0.00   0.43   0.80     0.94  -0.00   0.00
     2   9     0.05  -0.11  -0.01     0.14  -0.19  -0.21    -0.14   0.10   0.10
     3   9     0.10  -0.10   0.18    -0.11   0.01  -0.23    -0.14   0.03  -0.13
     4   9    -0.15  -0.28   0.10    -0.03  -0.08  -0.05    -0.14  -0.13   0.04
     5  30    -0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.05   0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  9 and mass  18.99840
 Atom     3 has atomic number  9 and mass  18.99840
 Atom     4 has atomic number  9 and mass  18.99840
 Atom     5 has atomic number 30 and mass  63.92915
 Molecular mass:   132.92436 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   322.77897 923.14833 923.16453
           X            1.00000   0.00000   0.00000
           Y           -0.00000   1.00000  -0.00000
           Z           -0.00000   0.00000   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.26834     0.09382     0.09382
 Rotational constants (GHZ):           5.59126     1.95499     1.95495
 Zero-point vibrational energy      33179.3 (Joules/Mol)
                                    7.93005 (Kcal/Mol)
 Warning -- explicit consideration of   5 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    323.82   325.32   436.30   712.61   713.05
          (Kelvin)            995.22  1409.67  1411.02  1654.09
 
 Zero-point correction=                           0.012637 (Hartree/Particle)
 Thermal correction to Energy=                    0.017600
 Thermal correction to Enthalpy=                  0.018545
 Thermal correction to Gibbs Free Energy=        -0.017001
 Sum of electronic and zero-point Energies=          -2116.718572
 Sum of electronic and thermal Energies=             -2116.713609
 Sum of electronic and thermal Enthalpies=           -2116.712665
 Sum of electronic and thermal Free Energies=        -2116.748211
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   11.044             15.638             74.813
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.566
 Rotational               0.889              2.981             27.111
 Vibrational              9.267              9.676              7.135
 Vibration     1          0.650              1.803              1.918
 Vibration     2          0.650              1.801              1.910
 Vibration     3          0.695              1.668              1.399
 Vibration     4          0.851              1.260              0.670
 Vibration     5          0.851              1.260              0.669
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.660779D+08          7.820056         18.006345
 Total V=0       0.429361D+14         13.632823         31.390735
 Vib (Bot)       0.584281D-05         -5.233378        -12.050298
 Vib (Bot)    1  0.876992D+00         -0.057004         -0.131258
 Vib (Bot)    2  0.872555D+00         -0.059207         -0.136329
 Vib (Bot)    3  0.625984D+00         -0.203437         -0.468431
 Vib (Bot)    4  0.333215D+00         -0.477275         -1.098967
 Vib (Bot)    5  0.332922D+00         -0.477657         -1.099847
 Vib (V=0)       0.379655D+01          0.579389          1.334092
 Vib (V=0)    1  0.150951D+01          0.178837          0.411786
 Vib (V=0)    2  0.150566D+01          0.177727          0.409232
 Vib (V=0)    3  0.130116D+01          0.114330          0.263255
 Vib (V=0)    4  0.110086D+01          0.041732          0.096091
 Vib (V=0)    5  0.110070D+01          0.041668          0.095944
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.602366D+08          7.779861         17.913791
 Rotational      0.187747D+06          5.273574         12.142852
 
                                                              "Sketch 9"
                                                             IR Spectrum
 
     1                                                                                                                               
     1                 99                               6                     4                    3       22                        
     5                 88                               9                     9                    0       22                        
     0                 10                               2                     5                    3       65                        
 
     X                 XX                                                     X                    X       XX                        
     X                 XX                                                                          X                                 
     X                 XX                                                                          X                                 
     X                 XX                                                                          X                                 
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
     X                 XX                                                                                                            
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000017691    0.000189610   -0.000112507
      2        9           0.000005827   -0.000072676    0.000076900
      3        9          -0.000048915   -0.000008411    0.000019281
      4        9           0.000024477   -0.000106713    0.000001671
      5       30           0.000036302   -0.000001810    0.000014655
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000189610 RMS     0.000071420
 Force constants in Cartesian coordinates: 
                1             2             3             4             5 
      1  0.506406D+00
      2 -0.559602D-04  0.339234D+00
      3 -0.796222D-04 -0.184523D-03  0.339634D+00
      4 -0.117472D+00 -0.561787D-01  0.622177D-01  0.795185D-01
      5 -0.479449D-01 -0.955831D-01  0.455278D-01  0.500112D-01  0.157052D+00
      6  0.530815D-01  0.455158D-01 -0.104873D+00 -0.553388D-01 -0.980758D-01
      7 -0.117582D+00 -0.255575D-01 -0.795892D-01  0.197454D-01  0.743583D-02
      8 -0.219496D-01 -0.630509D-01 -0.265720D-01  0.102107D-01  0.119341D-01
      9 -0.681539D-01 -0.265772D-01 -0.137300D+00 -0.450498D-02  0.182876D-01
     10 -0.117410D+00  0.814383D-01  0.174854D-01  0.196783D-01 -0.906504D-02
     11  0.697105D-01 -0.141820D+00 -0.186682D-01  0.338573D-02 -0.724394D-01
     12  0.150627D-01 -0.186748D-01 -0.587246D-01 -0.105602D-01  0.304099D-01
     13 -0.153942D+00  0.353873D-03 -0.342777D-04 -0.146980D-02 -0.437108D-03
     14  0.240027D-03 -0.387794D-01 -0.103062D-03 -0.742902D-02 -0.963386D-03
     15  0.893112D-04 -0.792686D-04 -0.387371D-01  0.818623D-02  0.385047D-02
                6             7             8             9            10 
      6  0.176830D+00
      7  0.828506D-02  0.795918D-01
      8  0.219952D-01  0.227982D-01  0.868194D-01
      9 -0.773074D-01  0.709048D-01  0.573707D-01  0.246759D+00
     10 -0.652080D-02  0.196543D-01 -0.109301D-01  0.228221D-02  0.794898D-01
     11  0.267011D-01 -0.129175D-02 -0.375110D-01 -0.468858D-01 -0.723437D-01
     12  0.710814D-02  0.110113D-01 -0.506170D-01 -0.278631D-01 -0.155652D-01
     13  0.493050D-03 -0.140979D-02 -0.129221D-03 -0.528195D-03 -0.141253D-02
     14  0.386367D-02 -0.338476D-02  0.180837D-02 -0.219528D-02  0.109005D-01
     15 -0.175765D-02 -0.106120D-01 -0.217696D-02 -0.428906D-02  0.231844D-02
               11            12            13            14            15 
     11  0.256448D+00
     12  0.403971D-01  0.772799D-01
     13  0.539216D-03  0.513688D-04  0.158234D+00
     14 -0.467700D-02 -0.151525D-02 -0.326759D-03  0.426114D-01
     15 -0.154416D-02  0.219960D-02  0.180542D-04 -0.500780D-04  0.425842D-01
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Force constants in internal coordinates: 
                1             2             3             4             5 
      1  0.290121D+00
      2  0.555194D-01  0.289774D+00
      3  0.554938D-01  0.555452D-01  0.289386D+00
      4  0.120047D-02  0.106355D-02  0.107500D-02  0.158235D+00
      5  0.154429D-01  0.154767D-01 -0.208724D-02 -0.529585D-03  0.429770D-01
      6  0.245461D-01  0.167721D-02  0.268286D-01 -0.104305D-02 -0.569699D-02
      7 -0.566899D-02 -0.121176D-01 -0.156422D-01  0.527110D-03 -0.247086D-01
      8  0.181585D-02  0.246350D-01  0.267754D-01 -0.113145D-02 -0.565216D-02
      9 -0.122728D-01 -0.597464D-02 -0.156725D-01  0.666032D-03 -0.248336D-01
     10 -0.182701D-01 -0.181121D-01 -0.133299D-01  0.114968D-02  0.221530D-01
     11 -0.265621D-01 -0.265824D-01 -0.173187D-01  0.137560D-02 -0.429393D-01
     12  0.683182D-02  0.675917D-02 -0.270084D-01  0.212490D-03  0.193112D-01
     13 -0.143950D-01  0.211540D-01 -0.135541D-01  0.101066D-03  0.963842D-02
     14 -0.212269D-01  0.143948D-01  0.134543D-01 -0.111424D-03 -0.967273D-02
                6             7             8             9            10 
      6  0.967616D-01
      7 -0.499217D-01  0.907777D-01
      8  0.139818D-01  0.237045D-01  0.968036D-01
      9  0.236906D-01 -0.329503D-01 -0.500406D-01  0.910714D-01
     10 -0.647857D-01 -0.137073D-01 -0.647692D-01 -0.137715D-01  0.120538D+00
     11 -0.342595D-01  0.366599D-01 -0.343295D-01  0.368504D-01  0.231115D-01
     12 -0.279267D-01  0.116002D-01 -0.279289D-01  0.116280D-01  0.845304D-02
     13 -0.409847D-01  0.725042D-02  0.130066D-01  0.440472D-02  0.423749D-02
     14 -0.130581D-01 -0.434982D-02  0.409355D-01 -0.722330D-02 -0.421554D-02
               11            12            13            14 
     11  0.721353D-01
     12 -0.730150D-03  0.438464D-01
     13 -0.329638D-03  0.219323D-01  0.460800D-01
     14  0.400512D-03 -0.219141D-01  0.241478D-01  0.460619D-01
 Leave Link  716 at Tue Dec 16 22:41:48 2025, MaxMem= 13421772800 cpu:               1.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000104594 RMS     0.000049950
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1        R2        R3        R4        A1
           R1           0.29012
           R2           0.05552   0.28977
           R3           0.05549   0.05555   0.28939
           R4           0.00120   0.00106   0.00108   0.15823
           A1           0.01544   0.01548  -0.00209  -0.00053   0.04298
           A2           0.02455   0.00168   0.02683  -0.00104  -0.00570
           A3          -0.00567  -0.01212  -0.01564   0.00053  -0.02471
           A4           0.00182   0.02464   0.02678  -0.00113  -0.00565
           A5          -0.01227  -0.00597  -0.01567   0.00067  -0.02483
           A6          -0.01827  -0.01811  -0.01333   0.00115   0.02215
           D1          -0.02656  -0.02658  -0.01732   0.00138  -0.04294
           D2           0.00683   0.00676  -0.02701   0.00021   0.01931
           D3          -0.01440   0.02115  -0.01355   0.00010   0.00964
           D4          -0.02123   0.01439   0.01345  -0.00011  -0.00967
                          A2        A3        A4        A5        A6
           A2           0.09676
           A3          -0.04992   0.09078
           A4           0.01398   0.02370   0.09680
           A5           0.02369  -0.03295  -0.05004   0.09107
           A6          -0.06479  -0.01371  -0.06477  -0.01377   0.12054
           D1          -0.03426   0.03666  -0.03433   0.03685   0.02311
           D2          -0.02793   0.01160  -0.02793   0.01163   0.00845
           D3          -0.04098   0.00725   0.01301   0.00440   0.00424
           D4          -0.01306  -0.00435   0.04094  -0.00722  -0.00422
                          D1        D2        D3        D4
           D1           0.07214
           D2          -0.00073   0.04385
           D3          -0.00033   0.02193   0.04608
           D4           0.00040  -0.02191   0.02415   0.04606
 ITU=  0
     Eigenvalues ---    0.07411   0.07690   0.14331   0.15826   0.18424
     Eigenvalues ---    0.20913   0.25017   0.25072   0.42772
 Angle between quadratic step and forces=  29.94 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00039387 RMS(Int)=  0.00000015
 Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000009
 ITry= 1 IFail=0 DXMaxC= 7.47D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.60642   0.00009   0.00000   0.00055   0.00055   2.60696
    R2        2.60647   0.00001   0.00000  -0.00003  -0.00003   2.60644
    R3        2.60692  -0.00010   0.00000  -0.00050  -0.00050   2.60642
    R4        3.87736   0.00004   0.00000   0.00023   0.00023   3.87758
    A1        1.82387  -0.00000   0.00000  -0.00014  -0.00014   1.82373
    A2        1.82376   0.00001   0.00000  -0.00001  -0.00001   1.82375
    A3        1.99059  -0.00008   0.00000  -0.00072  -0.00072   1.98986
    A4        1.82368  -0.00003   0.00000   0.00007   0.00007   1.82374
    A5        1.99095   0.00007   0.00000   0.00056   0.00056   1.99152
    A6        1.99169   0.00002   0.00000   0.00024   0.00024   1.99193
    D1       -1.91124   0.00001   0.00000   0.00013   0.00013  -1.91111
    D2        2.09406  -0.00001   0.00000  -0.00031  -0.00031   2.09374
    D3       -2.09448   0.00002   0.00000   0.00039   0.00039  -2.09409
    D4        2.09465   0.00003   0.00000   0.00071   0.00071   2.09536
         Item               Value     Threshold  Converged?
 Maximum Force            0.000105     0.000450     YES
 RMS     Force            0.000050     0.000300     YES
 Maximum Displacement     0.000747     0.001800     YES
 RMS     Displacement     0.000394     0.001200     YES
 Predicted change in Energy=-1.224600D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3793         -DE/DX =    0.0001              !
 ! R2    R(1,3)                  1.3793         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.3795         -DE/DX =   -0.0001              !
 ! R4    R(1,5)                  2.0518         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              104.5001         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              104.4939         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              114.0521         -DE/DX =   -0.0001              !
 ! A4    A(3,1,4)              104.4889         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              114.0733         -DE/DX =    0.0001              !
 ! A6    A(4,1,5)              114.1154         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -109.5061         -DE/DX =    0.0                 !
 ! D2    D(2,1,5,3)            119.9806         -DE/DX =    0.0                 !
 ! D3    D(2,1,5,4)           -120.0049         -DE/DX =    0.0                 !
 ! D4    D(3,1,5,4)            120.0145         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Dec 16 22:41:48 2025, MaxMem= 13421772800 cpu:               0.8 elap:               0.0
 (Enter /home/dell/gs16/g16/l9999.exe)

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

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.540990D+01      0.137506D+02      0.458671D+02
   x          0.540990D+01      0.137506D+02      0.458670D+02
   y         -0.657468D-02     -0.167112D-01     -0.557424D-01
   z         -0.268216D-02     -0.681738D-02     -0.227403D-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        0.374416D+02      0.554827D+01      0.617328D+01
   aniso      0.110174D+02      0.163261D+01      0.181652D+01
   xx         0.447865D+02      0.663667D+01      0.738429D+01
   yx        -0.134719D-01     -0.199633D-02     -0.222122D-02
   yy         0.337725D+02      0.500457D+01      0.556834D+01
   zx        -0.599901D-02     -0.888962D-03     -0.989104D-03
   zy         0.385214D-02      0.570828D-03      0.635132D-03
   zz         0.337657D+02      0.500356D+01      0.556721D+01

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

 Dipole orientation:
     6          0.00046478         -0.00092721         -1.37297249
     9         -1.76555990         -1.59656942         -2.43527934
     9          2.26480761         -0.73331246         -2.43601686
     9         -0.49791636          2.32562761         -2.43823114
    30          0.00026768         -0.00074443          2.50438521

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.540990D+01      0.137506D+02      0.458671D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.540990D+01      0.137506D+02      0.458671D+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        0.374416D+02      0.554827D+01      0.617328D+01
   aniso      0.110174D+02      0.163261D+01      0.181652D+01
   xx         0.337657D+02      0.500356D+01      0.556721D+01
   yx        -0.383652D-02     -0.568513D-03     -0.632556D-03
   yy         0.337725D+02      0.500457D+01      0.556834D+01
   zx         0.539622D-03      0.799637D-04      0.889716D-04
   zy        -0.891507D-04     -0.132108D-04     -0.146990D-04
   zz         0.447865D+02      0.663667D+01      0.738429D+01

 ----------------------------------------------------------------------
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 Luck is a matter of preparation meeting opportunity.
                                    -- Oprah Winfrey
 Job cpu time:       0 days  0 hours  6 minutes 49.9 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  8.9 seconds.
 File lengths (MBytes):  RWF=     22 Int=      0 D2E=      0 Chk=      4 Scr=      1
 Normal termination of Gaussian 16 at Tue Dec 16 22:41:48 2025.
