#
#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 1 102.2008654 C} end end

* xyz 1 1
  Au     -0.059579     -2.060226      0.269591
  C       1.458738      0.315900      1.213534
  C       0.249995     -0.244993      1.200856
  C       0.522391      2.376790      1.768278
  C       1.789564      1.675211      1.910686
  H       2.029594      1.497101      2.960380
  C      -0.930687      0.473234      1.784347
  H      -1.499824     -0.167125      2.474872
  H      -1.616333      0.755308      0.969114
  C      -0.549250      1.795354      2.571409
  P      -0.380879     -4.079371     -0.811947
  C       0.583750     -4.249760     -2.345591
  C       0.080828     -5.529684      0.185462
  H       2.320827     -0.112169      0.711643
  C      -2.102496     -4.392756     -1.310808
  H      -2.439518     -3.595951     -1.990923
  H      -2.182558     -5.365738     -1.820405
  H      -2.747736     -4.392784     -0.419391
  H       0.304756     -3.449236     -3.047421
  H       0.391934     -5.228292     -2.813049
  H       1.656243     -4.159088     -2.115754
  H       1.143987     -5.461228      0.461370
  H      -0.090369     -6.457855     -0.382033
  H      -0.521464     -5.547385      1.106248
  H       2.631818      2.148394      1.413135
  H      -1.446827      2.414146      2.667281
  H      -0.168913      1.505671      3.558787
  C       0.276969      3.354121      0.738908
  C      -0.918525      4.106712      0.745162
  C       1.211232      3.530237     -0.307830
  C      -1.155579      5.014794     -0.268935
  H      -1.658208      4.022793      1.541261
  C       0.928804      4.412831     -1.329079
  H       2.140371      2.963051     -0.362284
  C      -0.247966      5.169802     -1.318963
  F      -2.258722      5.758968     -0.277490
  F      -0.495563      6.025257     -2.291542
  F       1.768570      4.574008     -2.348444
*

