#
#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 95.82030038 C} end end

* xyz 1 1
  Au     -0.469750     -2.316483      0.126177
  C       0.679988     -0.070632      1.688590
  C      -0.472909     -0.576252      1.247059
  C      -0.252207      1.860014      2.224254
  C       0.820792      1.085171      2.776362
  H       0.622177      0.683976      3.765869
  C      -1.762450      0.132127      1.503226
  H      -2.558347     -0.536907      1.862243
  H      -2.103427      0.558578      0.545951
  C      -1.589398      1.340807      2.510149
  P      -0.474591     -4.275415     -1.102142
  C      -1.140386     -4.078614     -2.783072
  C       1.172183     -5.012393     -1.332730
  H       1.653951     -0.377161      1.334415
  C      -1.476904     -5.595607     -0.352454
  H      -2.517593     -5.252825     -0.250607
  H      -1.449924     -6.501254     -0.978354
  H      -1.083034     -5.830723      0.647844
  H      -2.174358     -3.706175     -2.725870
  H      -1.127635     -5.041478     -3.317236
  H      -0.531208     -3.346434     -3.334273
  H       1.825260     -4.295895     -1.853481
  H       1.098812     -5.937781     -1.925311
  H       1.612112     -5.241948     -0.350476
  H       1.814797      1.515929      2.697476
  H      -2.395726      2.059987      2.331294
  H      -1.635999      0.950756      3.534526
  C      -0.042367      2.924796      1.236740
  C      -1.034189      3.898831      1.055110
  C       1.126848      2.946472      0.457997
  C      -0.845830      4.890284      0.101720
  H      -1.947351      3.924695      1.649565
  C       1.268170      3.910321     -0.523289
  H       1.915846      2.201351      0.564973
  C       0.290572      4.895925     -0.707915
  F      -1.781397      5.813639     -0.066391
  F       2.354868      3.912964     -1.282379
  N       0.457083      5.918902     -1.745129
  O       0.839843      5.544521     -2.830819
  O       0.197964      7.061091     -1.440206
*

