 Entering Gaussian System, Link 0=g16
 Input=/home/dell/xyc/gaussian/zn-otf/znf2.gjf
 Output=/home/dell/xyc/gaussian/zn-otf/znf2.log
 Initial command:
 /home/dell/gs16/g16/l1.exe "/home/dell/gs16/g16/scratch/Gau-373156.inp" -scrdir="/home/dell/gs16/g16/scratch/"
 Entering Link 1 = /home/dell/gs16/g16/l1.exe PID=    373158.
  
 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
                17-Dec-2025 
 ******************************************
 %nprocshared=48
 Will use up to   48 processors via shared memory.
 %mem=100GB
 %chk=znf2.chk
 ----------------------------------------------------------------------
 #p opt=cartesian freq b3lyp/6-31+g(d) scrf=(smd,solvent=water) guess=m
 ix
 ----------------------------------------------------------------------
 1/10=7,18=10,26=3,38=1/1,3;
 2/12=2,17=6,18=5,29=2,40=1/2;
 3/5=1,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5/1,2,3;
 4/13=-1/1;
 5/5=2,38=5,53=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/7=1,29=1/1,2,3,16;
 1/10=7,18=10,26=3/3(2);
 2/29=1/2;
 99/12=1/99;
 2/29=1/2;
 3/5=1,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,53=1/2;
 7/7=1/1,2,3,16;
 1/18=10,26=3/3(-5);
 2/29=1/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1,12=1/99;
 Leave Link    1 at Wed Dec 17 09:42:29 2025, MaxMem= 13421772800 cpu:               1.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l101.exe)
 ----------
 "Sketch 9"
 ----------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 Zn                    2.07265   1.48429  -0.71389 
 F                     0.24265   1.48429  -0.71389 
 F                     3.90265   1.48429  -0.71389 
 
 ITRead=  0  0  0
 MicOpt= -1 -1 -1
 NAtoms=      3 NQM=        3 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
 IAtWgt=          64          19          19
 AtmWgt=  63.9291454  18.9984032  18.9984032
 NucSpn=           0           1           1
 AtZEff=  -0.0000000  -0.0000000  -0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.6288670   2.6288670
 AtZNuc=  30.0000000   9.0000000   9.0000000
 Leave Link  101 at Wed Dec 17 09:42:29 2025, MaxMem= 13421772800 cpu:               1.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
 No Z-matrix variables, so optimization will use Cartesian coordinates.
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Dec 17 09:42:29 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
 ---------------------------------------------------------------------------------------------------
                            Z-MATRIX (ANGSTROMS AND DEGREES)
   CD    Cent   Atom    N1       Length/X        N2       Alpha/Y        N3        Beta/Z          J
 ---------------------------------------------------------------------------------------------------
      1      1  Zn       0   2.072650          1.484290         -0.713887
      2      2  F        0   0.242650          1.484290         -0.713887
      3      3  F        0   3.902650          1.484290         -0.713887
 ---------------------------------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         30           0        2.072650    1.484290   -0.713887
      2          9           0        0.242650    1.484290   -0.713887
      3          9           0        3.902650    1.484290   -0.713887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Zn   0.000000
     2  F    1.830000   0.000000
     3  F    1.830000   3.660000   0.000000
 Stoichiometry    F2Zn
 Framework group  D*H[O(Zn),C*(F.F)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         30           0        0.000000    0.000000    0.000000
      2          9           0        0.000000    0.000000    1.830000
      3          9           0        0.000000    0.000000   -1.830000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000           3.9716221           3.9716221
 Leave Link  202 at Wed Dec 17 09:42:29 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    25 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     7 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     7 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    13 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    13 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    25 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     7 symmetry adapted basis functions of B2G symmetry.
 There are     7 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    87 basis functions,   181 primitive gaussians,    90 cartesian basis functions
    24 alpha electrons       24 beta electrons
       nuclear repulsion energy       167.8619513328 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=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    3.
                        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  Zn      1    1.3900  1.000      0.000000      0.000000      0.000000
    2   F      2    1.7300  1.000      0.000000      0.000000      1.830000
    3   F      3    1.7300  1.000      0.000000      0.000000     -1.830000
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       3
 GePol: Total number of spheres                      =       3
 GePol: Number of exposed spheres                    =       3 (100.00%)
 GePol: Number of points                             =     418
 GePol: Average weight of points                     =       0.18
 GePol: Minimum weight of points                     =   0.15D-01
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =       0
 GePol: Fraction of low-weight points (<1% of avg)   =       0.00%
 GePol: Cavity surface area                          =     75.362 Ang**2
 GePol: Cavity volume                                =     47.932 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0040961177 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      167.8660474505 Hartrees.
 Leave Link  301 at Wed Dec 17 09:42:29 2025, MaxMem= 13421772800 cpu:               1.3 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=    87 RedAO= T EigKep=  2.20D-05  NBF=    25     4     7     7     2    18    12    12
 NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    25     4     7     7     2    18    12    12
 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=    89    89    89    89    89 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Wed Dec 17 09:42:30 2025, MaxMem= 13421772800 cpu:               4.5 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Dec 17 09:42:30 2025, MaxMem= 13421772800 cpu:               0.3 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= -1978.98014568754    
 JPrj=0 DoOrth=F DoCkMO=T.
 Mixing orbitals, IMix= 1 IMixAn=  0 NRI=1 NE=   24 Coef=  7.07106781D-01  7.07106781D-01
 Initial guess orbital symmetries:
       Occupied  (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGG)
                 (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIG)
                 (PIG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG)
       Virtual   (SGG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU)
                 (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
                 (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG)
                 (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG)
                 (PHIU) (PHIU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
                 (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU)
                 (SGG)
 The electronic state of the initial guess is 1-SGG.
 Leave Link  401 at Wed Dec 17 09:42:30 2025, MaxMem= 13421772800 cpu:               4.9 elap:               0.1
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in symmetry-blocked form, NReq=51156704.
 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=   3828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13420746828 LenY= 13420738287
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 An orbital has undefined symmetry, so N**3 symmetry is turned off.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      524172.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.22D-15 for    191.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.17D-15 for    232     95.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.77D-15 for    197.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.39D-15 for    182     82.
 E= -1978.44589219965    
 DIIS: error= 9.45D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -1978.44589219965     IErMin= 1 ErrMin= 9.45D-02
 ErrMax= 9.45D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-01 BMatP= 8.68D-01
 IDIUse=3 WtCom= 5.46D-02 WtEn= 9.45D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.315 Goal=   None    Shift=    0.000
 GapD=    0.315 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=2.84D-01 MaxDP=8.24D+00              OVMax= 5.87D-01

 Cycle   2  Pass 1  IDiag  1:
 E= -1978.61943521195     Delta-E=       -0.173543012298 Rises=F Damp=T
 DIIS: error= 4.04D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -1978.61943521195     IErMin= 2 ErrMin= 4.04D-02
 ErrMax= 4.04D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-02 BMatP= 8.68D-01
 IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-01
 Coeff-Com: -0.328D+00 0.133D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.195D+00 0.120D+01
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=5.49D-02 MaxDP=1.54D+00 DE=-1.74D-01 OVMax= 3.17D-01

 Cycle   3  Pass 1  IDiag  1:
 E= -1978.97384556670     Delta-E=       -0.354410354757 Rises=F Damp=F
 DIIS: error= 4.92D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -1978.97384556670     IErMin= 2 ErrMin= 4.04D-02
 ErrMax= 4.92D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 9.73D-02
 IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01
 Coeff-Com: -0.835D-01 0.673D+00 0.410D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.424D-01 0.342D+00 0.701D+00
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.78D-02 MaxDP=4.67D-01 DE=-3.54D-01 OVMax= 1.00D-01

 Cycle   4  Pass 1  IDiag  1:
 E= -1978.98352582871     Delta-E=       -0.009680262012 Rises=F Damp=F
 DIIS: error= 4.65D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -1978.98352582871     IErMin= 2 ErrMin= 4.04D-02
 ErrMax= 4.65D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-02 BMatP= 9.73D-02
 IDIUse=3 WtCom= 5.35D-01 WtEn= 4.65D-01
 Coeff-Com:  0.105D-01-0.344D-01 0.506D+00 0.517D+00
 Coeff-En:   0.000D+00 0.000D+00 0.444D+00 0.556D+00
 Coeff:      0.559D-02-0.184D-01 0.477D+00 0.536D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 RMSDP=9.58D-03 MaxDP=2.63D-01 DE=-9.68D-03 OVMax= 2.30D-02

 Cycle   5  Pass 1  IDiag  1:
 E= -1979.01468118995     Delta-E=       -0.031155361241 Rises=F Damp=F
 DIIS: error= 8.39D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -1979.01468118995     IErMin= 5 ErrMin= 8.39D-04
 ErrMax= 8.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 9.73D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.39D-03
 Coeff-Com: -0.118D-01 0.152D-01 0.409D-02 0.297D-01 0.963D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.117D-01 0.150D-01 0.405D-02 0.294D-01 0.963D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.63D-04 MaxDP=4.77D-03 DE=-3.12D-02 OVMax= 5.50D-03

 Cycle   6  Pass 1  IDiag  1:
 E= -1979.01475040812     Delta-E=       -0.000069218167 Rises=F Damp=F
 DIIS: error= 2.95D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -1979.01475040812     IErMin= 6 ErrMin= 2.95D-04
 ErrMax= 2.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-06 BMatP= 6.84D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03
 Coeff-Com: -0.212D-02 0.360D-02-0.103D-01-0.156D-01-0.736D-01 0.110D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.212D-02 0.359D-02-0.103D-01-0.156D-01-0.734D-01 0.110D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=2.28D-03 DE=-6.92D-05 OVMax= 1.15D-03

 Cycle   7  Pass 1  IDiag  1:
 E= -1979.01475357941     Delta-E=       -0.000003171290 Rises=F Damp=F
 DIIS: error= 4.98D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -1979.01475357941     IErMin= 7 ErrMin= 4.98D-05
 ErrMax= 4.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 5.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.706D-04 0.431D-04-0.854D-03-0.868D-03-0.255D-01 0.147D+00
 Coeff-Com:  0.880D+00
 Coeff:     -0.706D-04 0.431D-04-0.854D-03-0.868D-03-0.255D-01 0.147D+00
 Coeff:      0.880D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=3.92D-04 DE=-3.17D-06 OVMax= 1.39D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -1979.01475365507     Delta-E=       -0.000000075663 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -1979.01475365507     IErMin= 8 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-09 BMatP= 1.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.330D-04-0.493D-04 0.130D-03-0.105D-04-0.111D-03-0.129D-01
 Coeff-Com:  0.402D-01 0.973D+00
 Coeff:      0.330D-04-0.493D-04 0.130D-03-0.105D-04-0.111D-03-0.129D-01
 Coeff:      0.402D-01 0.973D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=5.85D-05 DE=-7.57D-08 OVMax= 8.26D-06

 Cycle   9  Pass 1  IDiag  1:
 E= -1979.01475365721     Delta-E=       -0.000000002139 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -1979.01475365721     IErMin= 9 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-12 BMatP= 5.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.832D-06-0.156D-05-0.507D-05-0.877D-06 0.285D-03 0.574D-03
 Coeff-Com: -0.135D-01-0.957D-01 0.111D+01
 Coeff:      0.832D-06-0.156D-05-0.507D-05-0.877D-06 0.285D-03 0.574D-03
 Coeff:     -0.135D-01-0.957D-01 0.111D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=1.11D-05 DE=-2.14D-09 OVMax= 7.37D-07

 Cycle  10  Pass 1  IDiag  1:
 E= -1979.01475365722     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.97D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -1979.01475365722     IErMin=10 ErrMin= 5.97D-08
 ErrMax= 5.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 7.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-06 0.488D-06 0.222D-05 0.153D-05 0.143D-04-0.114D-03
 Coeff-Com: -0.781D-03-0.185D-02 0.905D-01 0.912D+00
 Coeff:     -0.233D-06 0.488D-06 0.222D-05 0.153D-05 0.143D-04-0.114D-03
 Coeff:     -0.781D-03-0.185D-02 0.905D-01 0.912D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.02D-08 MaxDP=4.66D-07 DE=-5.46D-12 OVMax= 1.12D-07

 Cycle  11  Pass 1  IDiag  1:
 E= -1979.01475365722     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 3.30D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -1979.01475365722     IErMin=11 ErrMin= 3.30D-09
 ErrMax= 3.30D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-16 BMatP= 3.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-08-0.846D-09-0.139D-06-0.183D-07 0.180D-05-0.134D-04
 Coeff-Com: -0.961D-05 0.351D-03-0.722D-02-0.338D-01 0.104D+01
 Coeff:     -0.248D-08-0.846D-09-0.139D-06-0.183D-07 0.180D-05-0.134D-04
 Coeff:     -0.961D-05 0.351D-03-0.722D-02-0.338D-01 0.104D+01
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.88D-09 MaxDP=7.93D-08 DE= 2.96D-12 OVMax= 2.80D-08

 Error on total polarization charges =  0.02861
 SCF Done:  E(RB3LYP) =  -1979.01475366     A.U. after   11 cycles
            NFock= 11  Conv=0.29D-08     -V/T= 2.0027
 KE= 1.973756067196D+03 PE=-5.066612825504D+03 EE= 9.459759572004D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.57
 (included in total energy above)
 Leave Link  502 at Wed Dec 17 09:42:31 2025, MaxMem= 13421772800 cpu:              45.8 elap:               1.0
 (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  (SGG) (SGG) (PIU) (PIU) (SGU) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
       Virtual   (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIU)
                 (PIU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG) (SGU)
                 (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
                 (PIU) (PIU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG)
                 (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG)
                 (PHIU) (PHIU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
                 (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU)
                 (SGG)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues -- -347.27758 -42.23978 -37.22563 -37.22563 -37.22147
 Alpha  occ. eigenvalues --  -24.62981 -24.62981  -4.81704  -3.20809  -3.20809
 Alpha  occ. eigenvalues --   -3.20448  -1.08261  -1.07750  -0.49320  -0.47137
 Alpha  occ. eigenvalues --   -0.47137  -0.46168  -0.46166  -0.37606  -0.35206
 Alpha  occ. eigenvalues --   -0.35206  -0.35158  -0.33482  -0.33482
 Alpha virt. eigenvalues --   -0.03934   0.03174   0.03174   0.03267   0.03512
 Alpha virt. eigenvalues --    0.13959   0.13959   0.19611   0.20147   0.20713
 Alpha virt. eigenvalues --    0.22204   0.22204   0.27506   0.31223   0.31223
 Alpha virt. eigenvalues --    0.40166   0.40166   0.40270   0.40299   0.44109
 Alpha virt. eigenvalues --    0.47080   0.53593   0.53593   0.64188   0.67406
 Alpha virt. eigenvalues --    1.02347   1.53799   1.53799   1.55338   1.55338
 Alpha virt. eigenvalues --    1.61170   1.68121   1.80470   1.80470   1.86830
 Alpha virt. eigenvalues --    1.87219   1.87221   1.91561   1.91561   1.94390
 Alpha virt. eigenvalues --    2.06276   2.06276   2.15299   2.26512   2.34204
 Alpha virt. eigenvalues --    2.34204   2.35281   2.37566   2.37566   2.39552
 Alpha virt. eigenvalues --    2.39572   2.44554   2.44554   2.74561   2.74561
 Alpha virt. eigenvalues --    3.36750   3.41631   3.93586   3.93586   4.31103
 Alpha virt. eigenvalues --    5.63021   5.64239  47.80738
          Condensed to atoms (all electrons):
               1          2          3
     1  Zn  28.315854   0.133396   0.133396
     2  F    0.133396   9.556703   0.018578
     3  F    0.133396   0.018578   9.556703
 Mulliken charges:
               1
     1  Zn   1.417353
     2  F   -0.708677
     3  F   -0.708677
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Zn   1.417353
     2  F   -0.708677
     3  F   -0.708677
 Electronic spatial extent (au):  <R**2>=            279.1650
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=              0.0000    Z=             -0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -21.1722   YY=            -21.1722   ZZ=            -43.6039
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              7.4772   YY=              7.4772   ZZ=            -14.9545
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=              0.0000  ZZZ=             -0.0000  XYY=             -0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=             -0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -16.5964 YYYY=            -16.5964 ZZZZ=           -329.9287 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -5.5321 XXZZ=            -47.5603 YYZZ=            -47.5603
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 1.678660474505D+02 E-N=-5.066612824858D+03  KE= 1.973756067196D+03
 Symmetry AG   KE= 1.205651079758D+03
 Symmetry B1G  KE= 2.214148644703D+01
 Symmetry B2G  KE= 2.825055958463D+01
 Symmetry B3G  KE= 2.825055958463D+01
 Symmetry AU   KE= 8.036822651569D-30
 Symmetry B1U  KE= 2.846653978621D+02
 Symmetry B2U  KE= 2.023984919798D+02
 Symmetry B3U  KE= 2.023984919798D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Dec 17 09:42:31 2025, MaxMem= 13421772800 cpu:               4.7 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   =     185
 Leave Link  701 at Wed Dec 17 09:42:31 2025, MaxMem= 13421772800 cpu:              13.5 elap:               0.3
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Dec 17 09:42:31 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=1 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= 1 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
 Petite list used in FoFCou.
 Leave Link  703 at Wed Dec 17 09:42:32 2025, MaxMem= 13421772800 cpu:              23.4 elap:               0.5
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-3.58623506D-16 1.23086851D-28-4.44089210D-16
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       30          -0.000000000    0.000000000    0.000000000
      2        9          -0.004810596   -0.000000000   -0.000000000
      3        9           0.004810596    0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004810596 RMS     0.002267737
 Force constants in Cartesian coordinates: 
                1             2             3             4             5 
      1  0.442934D+00
      2  0.000000D+00  0.836181D-01
      3  0.000000D+00  0.000000D+00  0.836181D-01
      4 -0.221467D+00  0.000000D+00  0.000000D+00  0.221467D+00
      5  0.000000D+00 -0.418090D-01  0.000000D+00  0.000000D+00  0.209045D-01
      6  0.000000D+00  0.000000D+00 -0.418090D-01  0.000000D+00  0.000000D+00
      7 -0.221467D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      8  0.000000D+00 -0.418090D-01  0.000000D+00  0.000000D+00  0.209045D-01
      9  0.000000D+00  0.000000D+00 -0.418090D-01  0.000000D+00  0.000000D+00
                6             7             8             9 
      6  0.209045D-01
      7  0.000000D+00  0.221467D+00
      8  0.000000D+00  0.000000D+00  0.209045D-01
      9  0.209045D-01  0.000000D+00  0.000000D+00  0.209045D-01
 Leave Link  716 at Wed Dec 17 09:42:32 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          X1        Y1        Z1        X2        Y2
           X1           0.44293
           Y1           0.00000   0.08362
           Z1           0.00000   0.00000   0.08362
           X2          -0.22147   0.00000   0.00000   0.22147
           Y2           0.00000  -0.04181   0.00000   0.00000   0.02090
           Z2           0.00000   0.00000  -0.04181   0.00000   0.00000
           X3          -0.22147   0.00000  -0.00000   0.00000   0.00000
           Y3           0.00000  -0.04181   0.00000   0.00000   0.02090
           Z3          -0.00000   0.00000  -0.04181   0.00000   0.00000
                          Z2        X3        Y3        Z3
           Z2           0.02090
           X3          -0.00000   0.22147
           Y3           0.00000   0.00000   0.02090
           Z3           0.02090   0.00000   0.00000   0.02090
 ITU=  0
     Eigenvalues ---    0.11474   0.11474   0.22147   0.60777
 RFO step:  Lambda=-2.08789742D-04 EMin= 1.14736788D-01
 ClnCor:  largest displacement from symmetrization is 3.07D-14 for atom     3.
 Linear search not attempted -- first point.
 ClnCor:  largest displacement from symmetrization is 0.00D+00 for atom     0.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1        3.91674  -0.00000   0.00000   0.00000   0.00000   3.91674
    Y1        2.80490   0.00000   0.00000   0.00000   0.00000   2.80490
    Z1       -1.34905   0.00000   0.00000   0.00000   0.00000  -1.34905
    X2        0.45854  -0.00481   0.00000  -0.02170  -0.02170   0.43684
    Y2        2.80490  -0.00000   0.00000   0.00000   0.00000   2.80490
    Z2       -1.34905  -0.00000   0.00000   0.00000   0.00000  -1.34905
    X3        7.37494   0.00481   0.00000   0.02170   0.02170   7.39664
    Y3        2.80490   0.00000   0.00000   0.00000   0.00000   2.80490
    Z3       -1.34905  -0.00000   0.00000   0.00000   0.00000  -1.34905
         Item               Value     Threshold  Converged?
 Maximum Force            0.004811     0.000450     NO 
 RMS     Force            0.002268     0.000300     NO 
 Maximum Displacement     0.021701     0.001800     NO 
 RMS     Displacement     0.010230     0.001200     NO 
 Predicted change in Energy=-1.044933D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Dec 17 09:42:32 2025, MaxMem= 13421772800 cpu:               0.4 elap:               0.0
 (Enter /home/dell/gs16/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         30           0        2.072650    1.484290   -0.713887
      2          9           0        0.231166    1.484290   -0.713887
      3          9           0        3.914134    1.484290   -0.713887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Zn   0.000000
     2  F    1.841484   0.000000
     3  F    1.841484   3.682967   0.000000
 Stoichiometry    F2Zn
 Framework group  D*H[O(Zn),C*(F.F)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 RotChk:  IX=0 Diff= 9.63D-17
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         30           0        0.000000    0.000000    0.000000
      2          9           0        0.000000    0.000000    1.841484
      3          9           0        0.000000    0.000000   -1.841484
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000           3.9222416           3.9222416
 Leave Link  202 at Wed Dec 17 09:42:32 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    25 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     7 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     7 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    13 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    13 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    25 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     7 symmetry adapted basis functions of B2G symmetry.
 There are     7 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    87 basis functions,   181 primitive gaussians,    90 cartesian basis functions
    24 alpha electrons       24 beta electrons
       nuclear repulsion energy       166.8151453640 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=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    3.
                        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  Zn      1    1.3900  1.000      0.000000      0.000000      0.000000
    2   F      2    1.7300  1.000      0.000000      0.000000      1.841484
    3   F      3    1.7300  1.000      0.000000      0.000000     -1.841484
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       3
 GePol: Total number of spheres                      =       3
 GePol: Number of exposed spheres                    =       3 (100.00%)
 GePol: Number of points                             =     418
 GePol: Average weight of points                     =       0.18
 GePol: Minimum weight of points                     =   0.15D-01
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =       0
 GePol: Fraction of low-weight points (<1% of avg)   =       0.00%
 GePol: Cavity surface area                          =     75.735 Ang**2
 GePol: Cavity volume                                =     48.099 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0041036161 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      166.8192489801 Hartrees.
 Leave Link  301 at Wed Dec 17 09:42:32 2025, MaxMem= 13421772800 cpu:               0.8 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=    87 RedAO= T EigKep=  2.21D-05  NBF=    25     4     7     7     2    18    12    12
 NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    25     4     7     7     2    18    12    12
 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=    89    89    89    89    89 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Wed Dec 17 09:42:32 2025, MaxMem= 13421772800 cpu:               3.3 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Dec 17 09:42:32 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "znf2.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.
 Initial guess orbital symmetries:
       Occupied  (SGG) (SGG) (PIU) (PIU) (SGU) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
       Virtual   (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIU)
                 (PIU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG) (SGU)
                 (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
                 (PIU) (PIU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG)
                 (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG)
                 (PHIU) (PHIU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
                 (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU)
                 (SGG)
 The electronic state of the initial guess is 1-SGG.
 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= -1978.97904556630    
 Leave Link  401 at Wed Dec 17 09:42:32 2025, MaxMem= 13421772800 cpu:               4.7 elap:               0.1
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in symmetry-blocked form, NReq=51156704.
 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=   3828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13420746828 LenY= 13420738287
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 An orbital has undefined symmetry, so N**3 symmetry is turned off.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      524172.
 Iteration    1 A*A^-1 deviation from unit magnitude is 3.33D-15 for      6.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.28D-15 for    402    281.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.44D-15 for      6.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.44D-16 for    218     86.
 E= -1979.01487261321    
 DIIS: error= 1.23D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -1979.01487261321     IErMin= 1 ErrMin= 1.23D-03
 ErrMax= 1.23D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-05 BMatP= 6.02D-05
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 GapD=    0.294 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=2.04D-03 MaxDP=7.87D-02              OVMax= 2.89D-03

 Cycle   2  Pass 1  IDiag  1:
 E= -1979.01489031226     Delta-E=       -0.000017699045 Rises=F Damp=F
 DIIS: error= 4.53D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -1979.01489031226     IErMin= 2 ErrMin= 4.53D-04
 ErrMax= 4.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 6.02D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03
 Coeff-Com:  0.316D+00 0.684D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.314D+00 0.686D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.67D-04 MaxDP=8.77D-03 DE=-1.77D-05 OVMax= 1.27D-03

 Cycle   3  Pass 1  IDiag  1:
 E= -1979.01489128928     Delta-E=       -0.000000977022 Rises=F Damp=F
 DIIS: error= 4.17D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -1979.01489128928     IErMin= 3 ErrMin= 4.17D-04
 ErrMax= 4.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.25D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
 Coeff-Com:  0.583D-02 0.484D+00 0.510D+00
 Coeff-En:   0.000D+00 0.481D+00 0.519D+00
 Coeff:      0.580D-02 0.484D+00 0.510D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.79D-04 MaxDP=4.33D-03 DE=-9.77D-07 OVMax= 7.28D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -1979.01490109538     Delta-E=       -0.000009806104 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -1979.01490109538     IErMin= 4 ErrMin= 2.50D-05
 ErrMax= 2.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 2.00D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-02 0.785D-01 0.119D+00 0.807D+00
 Coeff:     -0.390D-02 0.785D-01 0.119D+00 0.807D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=4.44D-04 DE=-9.81D-06 OVMax= 5.76D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -1979.01490112544     Delta-E=       -0.000000030058 Rises=F Damp=F
 DIIS: error= 5.68D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -1979.01490112544     IErMin= 5 ErrMin= 5.68D-06
 ErrMax= 5.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 5.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.178D-01 0.331D-01 0.236D+00 0.714D+00
 Coeff:     -0.114D-02 0.178D-01 0.331D-01 0.236D+00 0.714D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=3.84D-05 DE=-3.01D-08 OVMax= 3.19D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -1979.01490112678     Delta-E=       -0.000000001342 Rises=F Damp=F
 DIIS: error= 6.85D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -1979.01490112678     IErMin= 5 ErrMin= 5.68D-06
 ErrMax= 6.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03-0.150D-01-0.150D-01-0.737D-01 0.515D+00 0.589D+00
 Coeff:      0.167D-03-0.150D-01-0.150D-01-0.737D-01 0.515D+00 0.589D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=3.63D-05 DE=-1.34D-09 OVMax= 5.52D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -1979.01490112778     Delta-E=       -0.000000000996 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -1979.01490112778     IErMin= 7 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 2.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-05 0.106D-02 0.114D-02 0.200D-02-0.378D-01-0.487D-01
 Coeff-Com:  0.108D+01
 Coeff:     -0.303D-05 0.106D-02 0.114D-02 0.200D-02-0.378D-01-0.487D-01
 Coeff:      0.108D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.60D-08 MaxDP=1.32D-06 DE=-9.96D-10 OVMax= 7.66D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -1979.01490112778     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -1979.01490112778     IErMin= 8 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 1.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-06 0.482D-04 0.245D-04 0.276D-03-0.110D-02-0.239D-02
 Coeff-Com: -0.243D-01 0.103D+01
 Coeff:     -0.548D-06 0.482D-04 0.245D-04 0.276D-03-0.110D-02-0.239D-02
 Coeff:     -0.243D-01 0.103D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.59D-09 MaxDP=2.35D-07 DE=-1.82D-12 OVMax= 2.84D-08

 Error on total polarization charges =  0.02885
 SCF Done:  E(RB3LYP) =  -1979.01490113     A.U. after    8 cycles
            NFock=  8  Conv=0.86D-08     -V/T= 2.0027
 KE= 1.973728997702D+03 PE=-5.064450526377D+03 EE= 9.448873785676D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.58
 (included in total energy above)
 Leave Link  502 at Wed Dec 17 09:42:33 2025, MaxMem= 13421772800 cpu:              36.5 elap:               0.8
 (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   =     185
 Leave Link  701 at Wed Dec 17 09:42:33 2025, MaxMem= 13421772800 cpu:              14.8 elap:               0.3
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Dec 17 09:42:33 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=1 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= 1 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
 Petite list used in FoFCou.
 Leave Link  703 at Wed Dec 17 09:42:34 2025, MaxMem= 13421772800 cpu:              23.7 elap:               0.5
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-3.59986830D-16 1.18486005D-30-4.44089210D-16
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       30           0.000000000    0.000000000    0.000000000
      2        9          -0.001998663   -0.000000000   -0.000000000
      3        9           0.001998663    0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001998663 RMS     0.000942179
 Leave Link  716 at Wed Dec 17 09:42:34 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    1    2
 DE= -1.47D-04 DEPred=-1.04D-04 R= 1.41D+00
 TightC=F SS=  1.41D+00  RLast= 3.07D-02 DXNew= 5.0454D-01 9.2070D-02
 Trust test= 1.41D+00 RLast= 3.07D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          X1        Y1        Z1        X2        Y2
           X1           0.44293
           Y1           0.00000   0.08362
           Z1           0.00000   0.00000   0.08362
           X2          -0.22147  -0.00000  -0.00000   0.17552
           Y2           0.00000  -0.04181   0.00000   0.00000   0.02090
           Z2           0.00000  -0.00000  -0.04181  -0.00000   0.00000
           X3          -0.22147   0.00000   0.00000   0.04595  -0.00000
           Y3           0.00000  -0.04181   0.00000  -0.00000   0.02090
           Z3          -0.00000   0.00000  -0.04181   0.00000  -0.00000
                          Z2        X3        Y3        Z3
           Z2           0.02090
           X3           0.00000   0.17552
           Y3          -0.00000   0.00000   0.02090
           Z3           0.02090  -0.00000   0.00000   0.02090
 ITU=  1  0
     Eigenvalues ---    0.11474   0.11474   0.12958   0.60777
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.14736788D-01
 ClnCor:  largest displacement from symmetrization is 2.42D-14 for atom     3.
 Quartic linear search produced a step of  0.72911.
 ClnCor:  largest displacement from symmetrization is 2.29D-16 for atom     2.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1        3.91674   0.00000   0.00000   0.00000   0.00000   3.91674
    Y1        2.80490   0.00000   0.00000  -0.00000   0.00000   2.80490
    Z1       -1.34905   0.00000   0.00000   0.00000   0.00000  -1.34905
    X2        0.43684  -0.00200  -0.01582  -0.00000  -0.01582   0.42102
    Y2        2.80490  -0.00000   0.00000   0.00000   0.00000   2.80490
    Z2       -1.34905  -0.00000  -0.00000  -0.00000   0.00000  -1.34905
    X3        7.39664   0.00200   0.01582   0.00000   0.01582   7.41246
    Y3        2.80490   0.00000   0.00000  -0.00000   0.00000   2.80490
    Z3       -1.34905  -0.00000   0.00000   0.00000   0.00000  -1.34905
         Item               Value     Threshold  Converged?
 Maximum Force            0.001999     0.000450     NO 
 RMS     Force            0.000942     0.000300     NO 
 Maximum Displacement     0.015822     0.001800     NO 
 RMS     Displacement     0.007459     0.001200     NO 
 Predicted change in Energy=-3.080816D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Dec 17 09:42:34 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         30           0        2.072650    1.484290   -0.713887
      2          9           0        0.222793    1.484290   -0.713887
      3          9           0        3.922507    1.484290   -0.713887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Zn   0.000000
     2  F    1.849857   0.000000
     3  F    1.849857   3.699713   0.000000
 Stoichiometry    F2Zn
 Framework group  D*H[O(Zn),C*(F.F)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 RotChk:  IX=0 Diff= 8.75D-17
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         30           0        0.000000    0.000000    0.000000
      2          9           0        0.000000    0.000000    1.849857
      3          9           0        0.000000    0.000000   -1.849857
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000           3.8868163           3.8868163
 Leave Link  202 at Wed Dec 17 09:42:34 2025, MaxMem= 13421772800 cpu:               0.3 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    25 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     7 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     7 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    13 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    13 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    25 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     7 symmetry adapted basis functions of B2G symmetry.
 There are     7 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    87 basis functions,   181 primitive gaussians,    90 cartesian basis functions
    24 alpha electrons       24 beta electrons
       nuclear repulsion energy       166.0601062570 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=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    3.
                        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  Zn      1    1.3900  1.000      0.000000      0.000000      0.000000
    2   F      2    1.7300  1.000      0.000000      0.000000      1.849857
    3   F      3    1.7300  1.000      0.000000      0.000000     -1.849857
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       3
 GePol: Total number of spheres                      =       3
 GePol: Number of exposed spheres                    =       3 (100.00%)
 GePol: Number of points                             =     418
 GePol: Average weight of points                     =       0.18
 GePol: Minimum weight of points                     =   0.15D-01
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =       0
 GePol: Fraction of low-weight points (<1% of avg)   =       0.00%
 GePol: Cavity surface area                          =     75.998 Ang**2
 GePol: Cavity volume                                =     48.217 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0041090902 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      166.0642153472 Hartrees.
 Leave Link  301 at Wed Dec 17 09:42:34 2025, MaxMem= 13421772800 cpu:               0.8 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=    87 RedAO= T EigKep=  2.22D-05  NBF=    25     4     7     7     2    18    12    12
 NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    25     4     7     7     2    18    12    12
 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=    89    89    89    89    89 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Wed Dec 17 09:42:34 2025, MaxMem= 13421772800 cpu:               3.0 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Dec 17 09:42:34 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "znf2.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.
 Initial guess orbital symmetries:
       Occupied  (SGG) (SGG) (PIU) (PIU) (SGU) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
       Virtual   (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIU)
                 (PIU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG) (SGU)
                 (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
                 (PIU) (PIU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG)
                 (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG)
                 (PHIU) (PHIU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
                 (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU)
                 (SGG)
 The electronic state of the initial guess is 1-SGG.
 Leave Link  401 at Wed Dec 17 09:42:34 2025, MaxMem= 13421772800 cpu:               1.1 elap:               0.0
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in symmetry-blocked form, NReq=51156704.
 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=   3828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13420746828 LenY= 13420738287
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 An orbital has undefined symmetry, so N**3 symmetry is turned off.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      524172.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.44D-15 for    250.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.12D-15 for    167    101.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.66D-15 for    250.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.44D-16 for    182     82.
 E= -1979.01491784991    
 DIIS: error= 8.72D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -1979.01491784991     IErMin= 1 ErrMin= 8.72D-04
 ErrMax= 8.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 2.98D-05
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.72D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.44D-03 MaxDP=5.48D-02              OVMax= 2.07D-03

 Cycle   2  Pass 1  IDiag  1:
 E= -1979.01492705694     Delta-E=       -0.000009207035 Rises=F Damp=F
 DIIS: error= 3.19D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -1979.01492705694     IErMin= 2 ErrMin= 3.19D-04
 ErrMax= 3.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.98D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03
 Coeff-Com:  0.319D+00 0.681D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.318D+00 0.682D+00
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.57D-04 MaxDP=6.13D-03 DE=-9.21D-06 OVMax= 9.18D-04

 Cycle   3  Pass 1  IDiag  1:
 E= -1979.01492766111     Delta-E=       -0.000000604161 Rises=F Damp=F
 DIIS: error= 2.97D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -1979.01492766111     IErMin= 3 ErrMin= 2.97D-04
 ErrMax= 2.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-06 BMatP= 1.14D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03
 Coeff-Com:  0.607D-02 0.481D+00 0.513D+00
 Coeff-En:   0.000D+00 0.477D+00 0.523D+00
 Coeff:      0.606D-02 0.481D+00 0.513D+00
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=3.02D-03 DE=-6.04D-07 OVMax= 5.13D-04

 Cycle   4  Pass 1  IDiag  1:
 E= -1979.01493252077     Delta-E=       -0.000004859662 Rises=F Damp=F
 DIIS: error= 1.87D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -1979.01493252077     IErMin= 4 ErrMin= 1.87D-05
 ErrMax= 1.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 9.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-02 0.765D-01 0.119D+00 0.809D+00
 Coeff:     -0.407D-02 0.765D-01 0.119D+00 0.809D+00
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.20D-06 MaxDP=3.00D-04 DE=-4.86D-06 OVMax= 4.53D-05

 Cycle   5  Pass 1  IDiag  1:
 E= -1979.01493253696     Delta-E=       -0.000000016191 Rises=F Damp=F
 DIIS: error= 3.19D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -1979.01493253696     IErMin= 5 ErrMin= 3.19D-06
 ErrMax= 3.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-10 BMatP= 2.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.782D-03 0.772D-02 0.194D-01 0.146D+00 0.827D+00
 Coeff:     -0.782D-03 0.772D-02 0.194D-01 0.146D+00 0.827D+00
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=1.90D-05 DE=-1.62D-08 OVMax= 2.26D-05

 Cycle   6  Pass 1  IDiag  1:
 E= -1979.01493253740     Delta-E=       -0.000000000439 Rises=F Damp=F
 DIIS: error= 4.44D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -1979.01493253740     IErMin= 5 ErrMin= 3.19D-06
 ErrMax= 4.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 8.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-03-0.150D-01-0.151D-01-0.732D-01 0.595D+00 0.508D+00
 Coeff:      0.177D-03-0.150D-01-0.151D-01-0.732D-01 0.595D+00 0.508D+00
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=2.32D-05 DE=-4.39D-10 OVMax= 3.57D-06

 Cycle   7  Pass 1  IDiag  1:
 E= -1979.01493253783     Delta-E=       -0.000000000436 Rises=F Damp=F
 DIIS: error= 9.95D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -1979.01493253783     IErMin= 7 ErrMin= 9.95D-08
 ErrMax= 9.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-13 BMatP= 8.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-05 0.108D-02 0.116D-02 0.215D-02-0.455D-01-0.416D-01
 Coeff-Com:  0.108D+01
 Coeff:     -0.348D-05 0.108D-02 0.116D-02 0.215D-02-0.455D-01-0.416D-01
 Coeff:      0.108D+01
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.72D-08 MaxDP=9.71D-07 DE=-4.36D-10 OVMax= 5.58D-07

 Cycle   8  Pass 1  IDiag  1:
 E= -1979.01493253783     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 9.60D-09 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -1979.01493253783     IErMin= 8 ErrMin= 9.60D-09
 ErrMax= 9.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-15 BMatP= 5.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-06 0.356D-04 0.134D-04 0.233D-03-0.840D-03-0.210D-02
 Coeff-Com: -0.309D-01 0.103D+01
 Coeff:     -0.513D-06 0.356D-04 0.134D-04 0.233D-03-0.840D-03-0.210D-02
 Coeff:     -0.309D-01 0.103D+01
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.83D-09 MaxDP=1.57D-07 DE= 9.09D-13 OVMax= 2.01D-08

 Error on total polarization charges =  0.02904
 SCF Done:  E(RB3LYP) =  -1979.01493254     A.U. after    8 cycles
            NFock=  8  Conv=0.58D-08     -V/T= 2.0027
 KE= 1.973709944791D+03 PE=-5.062890393829D+03 EE= 9.441013011529D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.58
 (included in total energy above)
 Leave Link  502 at Wed Dec 17 09:42:35 2025, MaxMem= 13421772800 cpu:              37.0 elap:               0.8
 (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   =     185
 Leave Link  701 at Wed Dec 17 09:42:35 2025, MaxMem= 13421772800 cpu:              11.7 elap:               0.3
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Dec 17 09:42:35 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=1 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= 1 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
 Petite list used in FoFCou.
 Leave Link  703 at Wed Dec 17 09:42:35 2025, MaxMem= 13421772800 cpu:              23.7 elap:               0.5
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-3.61027560D-16 1.53263753D-29 0.00000000D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       30           0.000000000    0.000000000    0.000000000
      2        9           0.000008752   -0.000000000   -0.000000000
      3        9          -0.000008752   -0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008752 RMS     0.000004126
 Leave Link  716 at Wed Dec 17 09:42:35 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    2    3
 DE= -3.14D-05 DEPred=-3.08D-05 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 2.24D-02 DXNew= 5.0454D-01 6.7129D-02
 Trust test= 1.02D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          X1        Y1        Z1        X2        Y2
           X1           0.44293
           Y1           0.00000   0.08362
           Z1           0.00000   0.00000   0.08362
           X2          -0.22147   0.00000  -0.00000   0.17417
           Y2           0.00000  -0.04181   0.00000   0.00000   0.02090
           Z2           0.00000   0.00000  -0.04181  -0.00000  -0.00000
           X3          -0.22147  -0.00000   0.00000   0.04730  -0.00000
           Y3           0.00000  -0.04181   0.00000  -0.00000   0.02090
           Z3          -0.00000  -0.00000  -0.04181  -0.00000   0.00000
                          Z2        X3        Y3        Z3
           Z2           0.02090
           X3           0.00000   0.17417
           Y3          -0.00000   0.00000   0.02090
           Z3           0.02090   0.00000   0.00000   0.02090
 ITU=  1  1  0
     Eigenvalues ---    0.11474   0.11474   0.12687   0.60777
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.14736788D-01
 ClnCor:  largest displacement from symmetrization is 2.46D-14 for atom     1.
 Quartic linear search produced a step of -0.00439.
 ClnCor:  largest displacement from symmetrization is 1.11D-16 for atom     2.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1        3.91674   0.00000   0.00000   0.00000   0.00000   3.91674
    Y1        2.80490   0.00000   0.00000  -0.00000   0.00000   2.80490
    Z1       -1.34905   0.00000   0.00000   0.00000   0.00000  -1.34905
    X2        0.42102   0.00001   0.00007  -0.00000   0.00007   0.42109
    Y2        2.80490  -0.00000   0.00000   0.00000   0.00000   2.80490
    Z2       -1.34905  -0.00000   0.00000  -0.00000   0.00000  -1.34905
    X3        7.41246  -0.00001  -0.00007   0.00000  -0.00007   7.41239
    Y3        2.80490  -0.00000   0.00000   0.00000   0.00000   2.80490
    Z3       -1.34905  -0.00000  -0.00000   0.00000   0.00000  -1.34905
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000069     0.001800     YES
 RMS     Displacement     0.000033     0.001200     YES
 Predicted change in Energy=-6.037269D-10
 Optimization completed.
    -- Stationary point found.
 Lowest energy point so far.  Saving SCF results.
 Largest change from initial coordinates is atom    2       0.020 Angstoms.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Dec 17 09:42:35 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         30           0        2.072650    1.484290   -0.713887
      2          9           0        0.222793    1.484290   -0.713887
      3          9           0        3.922507    1.484290   -0.713887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Zn   0.000000
     2  F    1.849857   0.000000
     3  F    1.849857   3.699713   0.000000
 Stoichiometry    F2Zn
 Framework group  D*H[O(Zn),C*(F.F)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 RotChk:  IX=0 Diff= 1.87D-16
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         30           0        0.000000    0.000000    0.000000
      2          9           0        0.000000   -0.000000    1.849857
      3          9           0        0.000000   -0.000000   -1.849857
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000           3.8868163           3.8868163
 Leave Link  202 at Wed Dec 17 09:42:35 2025, MaxMem= 13421772800 cpu:               0.3 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  (SGG) (SGG) (PIU) (PIU) (SGU) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
       Virtual   (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIU)
                 (PIU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG) (SGU)
                 (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
                 (PIU) (PIU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG)
                 (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG)
                 (PHIU) (PHIU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
                 (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU)
                 (SGG)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues -- -347.27813 -42.23986 -37.22573 -37.22573 -37.22167
 Alpha  occ. eigenvalues --  -24.62840 -24.62839  -4.81708  -3.20819  -3.20819
 Alpha  occ. eigenvalues --   -3.20446  -1.07931  -1.07472  -0.49072  -0.47020
 Alpha  occ. eigenvalues --   -0.47020  -0.46173  -0.46170  -0.37340  -0.35148
 Alpha  occ. eigenvalues --   -0.34970  -0.34970  -0.33401  -0.33401
 Alpha virt. eigenvalues --   -0.04108   0.03165   0.03165   0.03263   0.03404
 Alpha virt. eigenvalues --    0.13950   0.13950   0.19638   0.20058   0.20615
 Alpha virt. eigenvalues --    0.22195   0.22195   0.27408   0.31137   0.31137
 Alpha virt. eigenvalues --    0.40214   0.40214   0.40385   0.40393   0.43544
 Alpha virt. eigenvalues --    0.46578   0.53308   0.53308   0.63699   0.67212
 Alpha virt. eigenvalues --    1.01033   1.53862   1.53862   1.55259   1.55259
 Alpha virt. eigenvalues --    1.61206   1.67992   1.80933   1.80933   1.87675
 Alpha virt. eigenvalues --    1.87677   1.88488   1.91617   1.91618   1.93000
 Alpha virt. eigenvalues --    2.06713   2.06713   2.14587   2.26547   2.33357
 Alpha virt. eigenvalues --    2.34238   2.34245   2.37573   2.37573   2.39246
 Alpha virt. eigenvalues --    2.39281   2.43626   2.43626   2.72121   2.72121
 Alpha virt. eigenvalues --    3.31346   3.38341   3.93445   3.93445   4.33528
 Alpha virt. eigenvalues --    5.56309   5.63511  47.78336
          Condensed to atoms (all electrons):
               1          2          3
     1  Zn  28.306835   0.137408   0.137408
     2  F    0.137408   9.555158   0.016609
     3  F    0.137408   0.016609   9.555158
 Mulliken charges:
               1
     1  Zn   1.418349
     2  F   -0.709174
     3  F   -0.709174
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Zn   1.418349
     2  F   -0.709174
     3  F   -0.709174
 Electronic spatial extent (au):  <R**2>=            284.3776
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -21.1821   YY=            -21.1821   ZZ=            -44.2780
   XY=             -0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              7.6986   YY=              7.6986   ZZ=            -15.3973
   XY=             -0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=             -0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=             -0.0000  YZZ=              0.0000
  YYZ=             -0.0000  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -16.6348 YYYY=            -16.6348 ZZZZ=           -339.8600 XXXY=             -0.0000
 XXXZ=              0.0000 YYYX=             -0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -5.5450 XXZZ=            -48.6473 YYZZ=            -48.6473
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 1.660642153472D+02 E-N=-5.062890393536D+03  KE= 1.973709944791D+03
 Symmetry AG   KE= 1.205671666701D+03
 Symmetry B1G  KE= 2.214365895073D+01
 Symmetry B2G  KE= 2.823549408156D+01
 Symmetry B3G  KE= 2.823549408156D+01
 Symmetry AU   KE= 8.823311795627D-28
 Symmetry B1U  KE= 2.846293425750D+02
 Symmetry B2U  KE= 2.023971442008D+02
 Symmetry B3U  KE= 2.023971442008D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Dec 17 09:42:35 2025, MaxMem= 13421772800 cpu:               2.6 elap:               0.1
 (Enter /home/dell/gs16/g16/l9999.exe)
 1\1\GINC-NODE01\FOpt\RB3LYP\6-31+G(d)\F2Zn1\DELL\17-Dec-2025\0\\#p opt
 =cartesian freq b3lyp/6-31+g(d) scrf=(smd,solvent=water) guess=mix\\"S
 ketch 9"\\0,1\Zn,2.07265,1.48429,-0.713887\F,0.222793476,1.48429,-0.71
 3887\F,3.922506524,1.48429,-0.713887\\Version=ES64L-G16RevA.03\State=1
 -SGG\HF=-1979.0149325\RMSD=5.830e-09\RMSF=4.126e-06\Dipole=0.,0.,0.\Qu
 adrupole=-11.4474971,5.7237486,5.7237486,0.,0.,0.\PG=D*H [O(Zn1),C*(F1
 .F1)]\\@


 A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES
 EDUCATION'S ASSAULTS ON IT.
                          - SIR HERMANN BONDI
 Leave Link 9999 at Wed Dec 17 09:42:35 2025, MaxMem= 13421772800 cpu:               0.4 elap:               0.0
 Job cpu time:       0 days  0 hours  4 minutes 29.5 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  6.0 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 16 at Wed Dec 17 09:42:35 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=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Leave Link    1 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               0.5 elap:               0.0
 (Enter /home/dell/gs16/g16/l101.exe)
 Structure from the checkpoint file:  "znf2.chk"
 ----------
 "Sketch 9"
 ----------
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  Zn                                                2.072650000000      1.484290000000     -0.713887000000
  F                                                 0.222793475980      1.484290000000     -0.713887000000
  F                                                 3.922506524020      1.484290000000     -0.713887000000
 Recover connectivity data from disk.
 ITRead=  0  0  0
 MicOpt= -1 -1 -1
 NAtoms=      3 NQM=        3 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
 IAtWgt=          64          19          19
 AtmWgt=  63.9291454  18.9984032  18.9984032
 NucSpn=           0           1           1
 AtZEff=  25.5000000   6.7500000   6.7500000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.6288670   2.6288670
 AtZNuc=  30.0000000   9.0000000   9.0000000
 Leave Link  101 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               1.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
 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 Wed Dec 17 09:42:36 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         30           0        2.072650    1.484290   -0.713887
      2          9           0        0.222793    1.484290   -0.713887
      3          9           0        3.922507    1.484290   -0.713887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  Zn   0.000000
     2  F    1.849857   0.000000
     3  F    1.849857   3.699713   0.000000
 Stoichiometry    F2Zn
 Framework group  D*H[O(Zn),C*(F.F)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 RotChk:  IX=0 Diff= 1.31D-16
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         30           0        0.000000    0.000000    0.000000
      2          9           0        0.000000    0.000000    1.849857
      3          9           0        0.000000    0.000000   -1.849857
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.0000000           3.8868163           3.8868163
 Leave Link  202 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               0.3 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    25 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     4 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     7 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     7 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    19 symmetry adapted cartesian basis functions of B1U symmetry.
 There are    13 symmetry adapted cartesian basis functions of B2U symmetry.
 There are    13 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    25 symmetry adapted basis functions of AG  symmetry.
 There are     4 symmetry adapted basis functions of B1G symmetry.
 There are     7 symmetry adapted basis functions of B2G symmetry.
 There are     7 symmetry adapted basis functions of B3G symmetry.
 There are     2 symmetry adapted basis functions of AU  symmetry.
 There are    18 symmetry adapted basis functions of B1U symmetry.
 There are    12 symmetry adapted basis functions of B2U symmetry.
 There are    12 symmetry adapted basis functions of B3U symmetry.
    87 basis functions,   181 primitive gaussians,    90 cartesian basis functions
    24 alpha electrons       24 beta electrons
       nuclear repulsion energy       166.0601062570 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=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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=    3.
                        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  Zn      1    1.3900  1.000      0.000000      0.000000      0.000000
    2   F      2    1.7300  1.000      0.000000      0.000000      1.849857
    3   F      3    1.7300  1.000      0.000000      0.000000     -1.849857
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =       3
 GePol: Total number of spheres                      =       3
 GePol: Number of exposed spheres                    =       3 (100.00%)
 GePol: Number of points                             =     418
 GePol: Average weight of points                     =       0.18
 GePol: Minimum weight of points                     =   0.15D-01
 GePol: Maximum weight of points                     =    0.21501
 GePol: Number of points with low weight             =       0
 GePol: Fraction of low-weight points (<1% of avg)   =       0.00%
 GePol: Cavity surface area                          =     75.998 Ang**2
 GePol: Cavity volume                                =     48.217 Ang**3
 ------------------------------------------------------------------------------
 Atomic radii for non-electrostatic terms: SMD-CDS.
 ------------------------------------------------------------------------------
 PCM non-electrostatic energy =         0.0041090902 Hartrees.
 Nuclear repulsion after PCM non-electrostatic terms =      166.0642153472 Hartrees.
 Leave Link  301 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               0.7 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=    87 RedAO= T EigKep=  2.22D-05  NBF=    25     4     7     7     2    18    12    12
 NBsUse=    87 1.00D-06 EigRej= -1.00D+00 NBFU=    25     4     7     7     2    18    12    12
 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=    89    89    89    89    89 MxSgAt=     3 MxSgA2=     3.
 Leave Link  302 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               5.4 elap:               0.1
 (Enter /home/dell/gs16/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               0.4 elap:               0.0
 (Enter /home/dell/gs16/g16/l401.exe)
 Initial guess from the checkpoint file:  "znf2.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.
 Initial guess orbital symmetries:
       Occupied  (SGG) (SGG) (PIU) (PIU) (SGU) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
       Virtual   (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIU)
                 (PIU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG) (SGU)
                 (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
                 (PIU) (PIU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG)
                 (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG)
                 (PHIU) (PHIU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
                 (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU)
                 (SGG)
 The electronic state of the initial guess is 1-SGG.
 Leave Link  401 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               1.0 elap:               0.0
 (Enter /home/dell/gs16/g16/l502.exe)
 Keep R1 ints in memory in symmetry-blocked form, NReq=51156704.
 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=   3828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot= 13421772800 LenX= 13420746828 LenY= 13420738287
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 An orbital has undefined symmetry, so N**3 symmetry is turned off.

 Cycle   1  Pass 1  IDiag  1:
 Inv3:  Mode=1 IEnd=      524172.
 Iteration    1 A*A^-1 deviation from unit magnitude is 2.66D-15 for      7.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.78D-15 for    239     93.
 Iteration    1 A^-1*A deviation from unit magnitude is 2.44D-15 for      6.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.17D-15 for    182     82.
 E= -1979.01493253783    
 DIIS: error= 1.21D-09 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -1979.01493253783     IErMin= 1 ErrMin= 1.21D-09
 ErrMax= 1.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-17 BMatP= 9.11D-17
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.70D-10 MaxDP=2.00D-08              OVMax= 4.45D-09

 Error on total polarization charges =  0.02904
 SCF Done:  E(RB3LYP) =  -1979.01493254     A.U. after    1 cycles
            NFock=  1  Conv=0.97D-09     -V/T= 2.0027
 KE= 1.973709944553D+03 PE=-5.062890393297D+03 EE= 9.441013008594D+02
 SMD-CDS (non-electrostatic) energy       (kcal/mol) =       2.58
 (included in total energy above)
 Leave Link  502 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:              21.4 elap:               0.5
 (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    87
 NBasis=    87 NAE=    24 NBE=    24 NFC=     0 NFV=     0
 NROrb=     87 NOA=    24 NOB=    24 NVA=    63 NVB=    63

 **** Warning!!: The largest alpha MO coefficient is  0.77304405D+02

 Leave Link  801 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               0.2 elap:               0.0
 (Enter /home/dell/gs16/g16/l1101.exe)
 Using compressed storage, NAtomX=     3.
 Will process      4 centers per pass.
 Leave Link 1101 at Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               5.4 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 Wed Dec 17 09:42:36 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=     3.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=   13421772460.
 G2DrvN: will do     4 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= 1 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
 Petite list 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   =     185
 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 Wed Dec 17 09:42:38 2025, MaxMem= 13421772800 cpu:              60.1 elap:               1.3
 (Enter /home/dell/gs16/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          IDoAtm=111
 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.
          Using symmetry in CPHF.
          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.
          923 words used for storage of precomputed grid.
 Keep R1 ints in memory in symmetry-blocked form, NReq=50991253.
 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=   3828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
          MDV=   13421772800 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=       0.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 1.68D-14 1.11D-08 XBig12= 1.59D+01 2.87D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 1.68D-14 1.11D-08 XBig12= 3.18D+00 6.93D-01.
      9 vectors produced by pass  2 Test12= 1.68D-14 1.11D-08 XBig12= 5.30D-02 6.27D-02.
      9 vectors produced by pass  3 Test12= 1.68D-14 1.11D-08 XBig12= 6.95D-04 7.80D-03.
      9 vectors produced by pass  4 Test12= 1.68D-14 1.11D-08 XBig12= 3.72D-06 5.58D-04.
      9 vectors produced by pass  5 Test12= 1.68D-14 1.11D-08 XBig12= 1.67D-07 1.27D-04.
      4 vectors produced by pass  6 Test12= 1.68D-14 1.11D-08 XBig12= 5.67D-10 8.62D-06.
      2 vectors produced by pass  7 Test12= 1.68D-14 1.11D-08 XBig12= 3.09D-12 4.29D-07.
      1 vectors produced by pass  8 Test12= 1.68D-14 1.11D-08 XBig12= 1.34D-14 3.02D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.98D-16
 Solved reduced A of dimension    61 with     9 vectors.
 FullF1:  Do perturbations      1 to       9.
 Isotropic polarizability for W=    0.000000       23.16 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 Wed Dec 17 09:42:39 2025, MaxMem= 13421772800 cpu:              44.6 elap:               0.9
 (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  (SGG) (SGG) (PIU) (PIU) (SGU) (SGU) (SGG) (SGG)
                 (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG)
                 (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG)
       Virtual   (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU)
                 (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIU)
                 (PIU) (DLTG) (DLTG) (SGG) (SGU) (PIG) (PIG) (SGU)
                 (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
                 (PIU) (PIU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG)
                 (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG)
                 (PHIU) (PHIU) (DLTU) (DLTU) (PIG) (PIG) (PIU)
                 (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU)
                 (SGG)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues -- -347.27813 -42.23986 -37.22573 -37.22573 -37.22167
 Alpha  occ. eigenvalues --  -24.62840 -24.62839  -4.81708  -3.20819  -3.20819
 Alpha  occ. eigenvalues --   -3.20446  -1.07931  -1.07472  -0.49072  -0.47020
 Alpha  occ. eigenvalues --   -0.47020  -0.46173  -0.46170  -0.37340  -0.35148
 Alpha  occ. eigenvalues --   -0.34970  -0.34970  -0.33401  -0.33401
 Alpha virt. eigenvalues --   -0.04108   0.03165   0.03165   0.03263   0.03404
 Alpha virt. eigenvalues --    0.13950   0.13950   0.19638   0.20058   0.20615
 Alpha virt. eigenvalues --    0.22195   0.22195   0.27408   0.31137   0.31137
 Alpha virt. eigenvalues --    0.40214   0.40214   0.40385   0.40393   0.43544
 Alpha virt. eigenvalues --    0.46578   0.53308   0.53308   0.63699   0.67212
 Alpha virt. eigenvalues --    1.01033   1.53862   1.53862   1.55259   1.55259
 Alpha virt. eigenvalues --    1.61206   1.67992   1.80933   1.80933   1.87675
 Alpha virt. eigenvalues --    1.87677   1.88488   1.91617   1.91618   1.93000
 Alpha virt. eigenvalues --    2.06713   2.06713   2.14587   2.26547   2.33357
 Alpha virt. eigenvalues --    2.34238   2.34245   2.37573   2.37573   2.39246
 Alpha virt. eigenvalues --    2.39281   2.43626   2.43626   2.72121   2.72121
 Alpha virt. eigenvalues --    3.31346   3.38341   3.93445   3.93445   4.33528
 Alpha virt. eigenvalues --    5.56309   5.63511  47.78336
          Condensed to atoms (all electrons):
               1          2          3
     1  Zn  28.306835   0.137408   0.137408
     2  F    0.137408   9.555158   0.016609
     3  F    0.137408   0.016609   9.555158
 Mulliken charges:
               1
     1  Zn   1.418349
     2  F   -0.709174
     3  F   -0.709174
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Zn   1.418349
     2  F   -0.709174
     3  F   -0.709174
 APT charges:
               1
     1  Zn   1.802742
     2  F   -0.901371
     3  F   -0.901371
 Sum of APT charges =  -0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  Zn   1.802742
     2  F   -0.901371
     3  F   -0.901371
 Electronic spatial extent (au):  <R**2>=            284.3776
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0000    Y=             -0.0000    Z=             -0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -21.1821   YY=            -21.1821   ZZ=            -44.2780
   XY=             -0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              7.6986   YY=              7.6986   ZZ=            -15.3973
   XY=             -0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0000  YYY=             -0.0000  ZZZ=             -0.0000  XYY=             -0.0000
  XXY=             -0.0000  XXZ=              0.0000  XZZ=             -0.0000  YZZ=             -0.0000
  YYZ=             -0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -16.6348 YYYY=            -16.6348 ZZZZ=           -339.8600 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -5.5450 XXZZ=            -48.6473 YYZZ=            -48.6473
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=             -0.0000
 N-N= 1.660642153472D+02 E-N=-5.062890392899D+03  KE= 1.973709944553D+03
 Symmetry AG   KE= 1.205671666596D+03
 Symmetry B1G  KE= 2.214365889932D+01
 Symmetry B2G  KE= 2.823549404024D+01
 Symmetry B3G  KE= 2.823549404024D+01
 Symmetry AU   KE=-1.185846131597D-21
 Symmetry B1U  KE= 2.846293425798D+02
 Symmetry B2U  KE= 2.023971441988D+02
 Symmetry B3U  KE= 2.023971441988D+02
  Exact polarizability:  19.404   0.000  19.404  -0.000   0.000  30.658
 Approx polarizability:  18.083  -0.000  18.083  -0.000   0.000  29.803
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Dec 17 09:42:39 2025, MaxMem= 13421772800 cpu:               4.8 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   =     185
 Leave Link  701 at Wed Dec 17 09:42:40 2025, MaxMem= 13421772800 cpu:              37.1 elap:               0.8
 (Enter /home/dell/gs16/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Dec 17 09:42:40 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=1 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= 1 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
 Petite list used in FoFCou.
 Leave Link  703 at Wed Dec 17 09:42:41 2025, MaxMem= 13421772800 cpu:              52.0 elap:               1.1
 (Enter /home/dell/gs16/g16/l716.exe)
 Dipole        =-3.61027562D-16-6.43327028D-29-1.04508221D-15
 Polarizability= 1.94038676D+01 1.22202506D-11 1.94038676D+01
                -5.36063255D-11 5.84230938D-13 3.06577503D+01
 Full mass-weighted force constant matrix:
 Low frequencies ---  -36.3934  -36.3934   -0.0085   -0.0083    0.0063   74.0775
 Low frequencies ---   74.0775  418.6659  554.2422
 Diagonal vibrational polarizability:
      516.1469306     516.1469306      17.3475436
 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
                     PIU                    PIU                    SGG
 Frequencies --     74.0775                74.0775               418.6659
 Red. masses --     25.7432                25.7432                18.9984
 Frc consts  --      0.0832                 0.0832                 1.9620
 IR Inten    --    105.2477               105.2477                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  30     0.39   0.02   0.00    -0.02   0.39  -0.00    -0.00   0.00   0.00
     2   9    -0.65  -0.03  -0.00     0.03  -0.65  -0.00     0.00  -0.00   0.71
     3   9    -0.65  -0.03  -0.00     0.03  -0.65   0.00     0.00  -0.00  -0.71
                      4
                     SGU
 Frequencies --    554.2422
 Red. masses --     25.7432
 Frc consts  --      4.6592
 IR Inten    --    198.0177
  Atom  AN      X      Y      Z
     1  30    -0.00   0.00   0.39
     2   9     0.00  -0.00  -0.65
     3   9     0.00  -0.00  -0.65

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number 30 and mass  63.92915
 Atom     2 has atomic number  9 and mass  18.99840
 Atom     3 has atomic number  9 and mass  18.99840
 Molecular mass:   101.92595 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     0.00000 464.32378 464.32378
           X           -0.00000   1.00000   0.00000
           Y           -0.00000   0.00000   1.00000
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperature (Kelvin)      0.18654
 Rotational constant (GHZ):           3.886816
 Zero-point vibrational energy       6705.4 (Joules/Mol)
                                    1.60264 (Kcal/Mol)
 Warning -- explicit consideration of   4 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    106.58   106.58   602.37   797.43
          (Kelvin)
 
 Zero-point correction=                           0.002554 (Hartree/Particle)
 Thermal correction to Energy=                    0.006964
 Thermal correction to Enthalpy=                  0.007908
 Thermal correction to Gibbs Free Energy=        -0.022766
 Sum of electronic and zero-point Energies=          -1979.012379
 Sum of electronic and thermal Energies=             -1979.007969
 Sum of electronic and thermal Enthalpies=           -1979.007024
 Sum of electronic and thermal Free Energies=        -1979.037699
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    4.370             11.460             64.560
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.775
 Rotational               0.592              1.987             15.269
 Vibrational              2.889              6.492              9.516
 Vibration     1          0.599              1.966              4.042
 Vibration     2          0.599              1.966              4.042
 Vibration     3          0.782              1.430              0.897
 Vibration     4          0.910              1.130              0.535
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.296292D+11         10.471720         24.112026
 Total V=0       0.443061D+12         11.646464         26.816973
 Vib (Bot)       0.916645D+00         -0.037799         -0.087035
 Vib (Bot)    1  0.278256D+01          0.444445          1.023373
 Vib (Bot)    2  0.278256D+01          0.444445          1.023373
 Vib (Bot)    3  0.419829D+00         -0.376928         -0.867908
 Vib (Bot)    4  0.281993D+00         -0.549761         -1.265872
 Vib (V=0)       0.137071D+02          1.136944          2.617911
 Vib (V=0)    1  0.332713D+01          0.522070          1.202110
 Vib (V=0)    2  0.332713D+01          0.522070          1.202110
 Vib (V=0)    3  0.115288D+01          0.061785          0.142266
 Vib (V=0)    4  0.107404D+01          0.031020          0.071426
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.404465D+08          7.606881         17.515491
 Rotational      0.799168D+03          2.902638          6.683571
 
                                                              "Sketch 9"
                                                             IR Spectrum
 
                                                                                                                                     
     5                               4                                                                                               
     5                               1                                                                              7                
     4                               9                                                                              4                
 
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
     X                                                                                                              X                
                                                                                                                    X                
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       30           0.000000000   -0.000000000    0.000000000
      2        9           0.000008752   -0.000000000   -0.000000000
      3        9          -0.000008752    0.000000000   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008752 RMS     0.000004126
 Force constants in Cartesian coordinates: 
                1             2             3             4             5 
      1  0.277046D+00
      2  0.000000D+00  0.494909D-02
      3  0.000000D+00  0.000000D+00  0.494909D-02
      4 -0.138523D+00  0.000000D+00  0.000000D+00  0.132272D+00
      5  0.000000D+00 -0.247454D-02  0.000000D+00  0.000000D+00  0.761145D-03
      6  0.000000D+00  0.000000D+00 -0.247454D-02  0.000000D+00  0.000000D+00
      7 -0.138523D+00  0.000000D+00  0.000000D+00  0.625088D-02  0.000000D+00
      8  0.000000D+00 -0.247454D-02  0.000000D+00  0.000000D+00  0.171340D-02
      9  0.000000D+00  0.000000D+00 -0.247454D-02  0.000000D+00  0.000000D+00
                6             7             8             9 
      6  0.761145D-03
      7  0.000000D+00  0.132272D+00
      8  0.000000D+00  0.000000D+00  0.761145D-03
      9  0.171340D-02  0.000000D+00  0.000000D+00  0.761145D-03
 Leave Link  716 at Wed Dec 17 09:42:41 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 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:
                          X1        Y1        Z1        X2        Y2
           X1           0.27705
           Y1          -0.00000   0.00495
           Z1           0.00000  -0.00000   0.00495
           X2          -0.13852  -0.00000   0.00000   0.13227
           Y2          -0.00000  -0.00247   0.00000   0.00000   0.00076
           Z2          -0.00000   0.00000  -0.00247   0.00000  -0.00000
           X3          -0.13852   0.00000  -0.00000   0.00625  -0.00000
           Y3           0.00000  -0.00247  -0.00000   0.00000   0.00171
           Z3          -0.00000   0.00000  -0.00247  -0.00000   0.00000
                          Z2        X3        Y3        Z3
           Z2           0.00076
           X3          -0.00000   0.13227
           Y3          -0.00000  -0.00000   0.00076
           Z3           0.00171   0.00000   0.00000   0.00076
 ITU=  0
     Eigenvalues ---    0.00679   0.00679   0.12602   0.38015
 Angle between quadratic step and forces=   0.00 degrees.
 ClnCor:  largest displacement from symmetrization is 2.61D-13 for atom     1.
 Linear search not attempted -- first point.
 ClnCor:  largest displacement from symmetrization is 8.88D-16 for atom     3.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1        3.91674   0.00000   0.00000   0.00000   0.00000   3.91674
    Y1        2.80490  -0.00000   0.00000   0.00000   0.00000   2.80490
    Z1       -1.34905   0.00000   0.00000   0.00000   0.00000  -1.34905
    X2        0.42102   0.00001   0.00000   0.00007   0.00007   0.42109
    Y2        2.80490  -0.00000   0.00000  -0.00000   0.00000   2.80490
    Z2       -1.34905  -0.00000   0.00000   0.00000   0.00000  -1.34905
    X3        7.41246  -0.00001   0.00000  -0.00007  -0.00007   7.41239
    Y3        2.80490   0.00000   0.00000   0.00000   0.00000   2.80490
    Z3       -1.34905  -0.00000   0.00000  -0.00000   0.00000  -1.34905
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000069     0.001800     YES
 RMS     Displacement     0.000033     0.001200     YES
 Predicted change in Energy=-6.078350D-10
 Optimization completed.
    -- Stationary point found.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Dec 17 09:42:41 2025, MaxMem= 13421772800 cpu:               0.3 elap:               0.0
 (Enter /home/dell/gs16/g16/l9999.exe)
 Dipole is zero, so no output in dipole orientation.

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

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

 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        0.231552D+02      0.343124D+01      0.381777D+01
   aniso      0.112539D+02      0.166765D+01      0.185551D+01
   xx         0.306578D+02      0.454301D+01      0.505478D+01
   yx         0.000000D+00      0.000000D+00      0.000000D+00
   yy         0.194039D+02      0.287536D+01      0.319927D+01
   zx         0.000000D+00      0.000000D+00      0.000000D+00
   zy         0.000000D+00      0.000000D+00      0.000000D+00
   zz         0.194039D+02      0.287536D+01      0.319927D+01

 ----------------------------------------------------------------------
 1\1\GINC-NODE01\Freq\RB3LYP\6-31+G(d)\F2Zn1\DELL\17-Dec-2025\0\\#P Geo
 m=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d) Freq\\"Sket
 ch 9"\\0,1\Zn,2.07265,1.48429,-0.713887\F,0.222793476,1.48429,-0.71388
 7\F,3.922506524,1.48429,-0.713887\\Version=ES64L-G16RevA.03\State=1-SG
 G\HF=-1979.0149325\RMSD=9.701e-10\RMSF=4.126e-06\ZeroPoint=0.002554\Th
 ermal=0.006964\Dipole=0.,0.,0.\DipoleDeriv=2.2001739,0.,0.,0.,1.604025
 9,0.,0.,0.,1.6040259,-1.100087,0.,0.,0.,-0.802013,0.,0.,0.,-0.802013,-
 1.100087,0.,0.,0.,-0.802013,0.,0.,0.,-0.802013\Polar=30.6577503,0.,19.
 4038676,0.,0.,19.4038676\Quadrupole=-11.4474972,5.7237486,5.7237486,0.
 ,0.,0.\PG=D*H [O(Zn1),C*(F1.F1)]\NImag=0\\0.27704599,0.,0.00494909,0.,
 0.,0.00494909,-0.13852300,0.,0.,0.13227211,0.,-0.00247454,0.,0.,0.0007
 6114,0.,0.,-0.00247454,0.,0.,0.00076114,-0.13852300,0.,0.,0.00625088,0
 .,0.,0.13227211,0.,-0.00247454,0.,0.,0.00171340,0.,0.,0.00076114,0.,0.
 ,-0.00247454,0.,0.,0.00171340,0.,0.,0.00076114\\0.,0.,0.,-0.00000875,0
 .,0.,0.00000875,0.,0.\\\@


 PERICLES, SOPHOCLES,
 PELOPONESIAN WAR,
 FRENCH VERBS, LATIN VERBS
 H2SO4.
 Job cpu time:       0 days  0 hours  3 minutes 57.1 seconds.
 Elapsed time:       0 days  0 hours  0 minutes  5.1 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 16 at Wed Dec 17 09:42:41 2025.
