#
#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 99.85028986 C} end end

* xyz 1 1
  Au      0.002342     -2.099408      0.163265
  C       1.285611      0.232162      1.476314
  C       0.107530     -0.344630      1.245976
  C       0.258089      2.175965      2.106082
  C       1.493384      1.489157      2.405309
  H       1.555273      1.164453      3.445798
  C      -1.164064      0.288772      1.716615
  H      -1.812978     -0.421785      2.249618
  H      -1.725966      0.642869      0.837702
  C      -0.929469      1.542505      2.664114
  P      -0.092215     -4.090266     -1.009732
  C       1.132801     -4.219713     -2.348509
  C       0.203294     -5.553194      0.031235
  H       2.219962     -0.098417      1.025523
  C      -1.694626     -4.406210     -1.810867
  H      -1.913198     -3.598224     -2.525268
  H      -1.675063     -5.369771     -2.343809
  H      -2.487468     -4.427413     -1.047844
  H       0.971047     -3.408072     -3.073688
  H       1.042648     -5.190482     -2.860745
  H       2.145451     -4.122208     -1.928845
  H       1.197176     -5.477310      0.497727
  H       0.153459     -6.472235     -0.573573
  H      -0.556377     -5.597331      0.826311
  H       2.396639      2.012869      2.103938
  H      -1.831064      2.164106      2.640341
  H      -0.730042      1.171236      3.677033
  C       0.169143      3.228647      1.106468
  C      -0.933433      4.104344      1.100474
  C       1.169434      3.355625      0.119510
  C      -1.039232      5.094039      0.127408
  H      -1.700680      4.034017      1.872587
  C       1.049974      4.311863     -0.878239
  H       2.024256      2.677805      0.103359
  C      -0.053419      5.162654     -0.849909
  H      -1.878814      5.789810      0.114936
  H       1.795308      4.406451     -1.668307
  N      -0.183641      6.181771     -1.918913
  O      -1.113906      6.954415     -1.847819
  O       0.647304      6.177388     -2.800561
*

