#
#Constrained Opt
#
! opt freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf
%pal nprocs 12 end
%maxcore 8000
%basis NewGTO Au "def2-TZVP" end
newecp Au "def2-ECP" end end
%cpcm smd true
smdsolvent "dichloromethane"
end
%geom constraints {A 3 4 1 102.2264576 C} end end

* xyz 1 1
  Au      0.139696     -2.707352      0.525112
  C       1.172276     -0.277795      1.899867
  C       0.061510     -0.872231      1.464985
  C       0.036903      1.750114      2.096406
  C       1.203060      1.088338      2.662250
  H       1.080244      0.908131      3.731880
  C      -1.267605     -0.189475      1.593429
  H      -2.029839     -0.852735      2.029108
  H      -1.624695      0.095340      0.590627
  C      -1.221853      1.120666      2.483254
  P       0.259725     -4.765125     -0.524635
  C       1.753853     -4.986831     -1.539341
  C       0.273149     -6.172272      0.629352
  H       2.167161     -0.681357      1.738264
  C      -1.123643     -5.107964     -1.655736
  H      -1.154345     -4.339153     -2.442651
  H      -1.005674     -6.100030     -2.119124
  H      -2.070961     -5.077863     -1.096377
  H       1.785666     -4.212363     -2.320662
  H       1.754353     -5.981625     -2.011754
  H       2.646923     -4.884297     -0.904403
  H       1.139644     -6.085425      1.302021
  H       0.332358     -7.123342      0.077256
  H      -0.646014     -6.158411      1.234265
  H       2.148005      1.591206      2.474333
  H      -2.119050      1.713211      2.279119
  H      -1.187640      0.813537      3.535757
  C       0.119705      2.728161      1.037544
  C      -1.031663      3.436019      0.622939
  C       1.340900      2.948925      0.363317
  C      -0.962133      4.329121     -0.436572
  H      -1.981189      3.308345      1.143007
  C       1.402654      3.821755     -0.715298
  H       2.242550      2.410927      0.657983
  C       0.251117      4.506650     -1.109835
  H      -1.852683      4.881348     -0.746540
  H       2.343461      3.967379     -1.248883
  C       0.286171      5.468598     -2.278590
  F      -0.639433      5.143370     -3.194751
  F       0.021168      6.722014     -1.879342
  F       1.474525      5.482318     -2.892928
*

