#
#Constrained Opt
#
! opt freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf
%pal nprocs 14 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 96.25397839 C} end end

* xyz 1 1
  Au     -0.150735     -3.256238     -0.014203
  C      -1.841446     -0.979479      0.844186
  C      -1.344913     -1.580880     -0.237568
  C      -2.436600      0.817226     -0.312126
  C      -2.975652      0.137095      0.830316
  H      -3.943486     -0.325565      0.659427
  C      -1.596316     -1.027818     -1.601725
  H      -1.904026     -1.794661     -2.327712
  H      -0.650960     -0.594789     -1.966597
  C      -2.664583      0.144399     -1.588720
  P       1.154460     -5.147224      0.238237
  C       2.236294     -5.113690      1.700012
  C       0.192560     -6.682377      0.404518
  H      -1.508744     -1.172414      1.854905
  C       2.273457     -5.445782     -1.164171
  H       2.953894     -4.588333     -1.278952
  H       2.863617     -6.360564     -0.997997
  H       1.684039     -5.553926     -2.087187
  H       2.908019     -4.244249      1.639199
  H       2.835165     -6.036313      1.752783
  H       1.623168     -5.024291      2.609507
  H      -0.456205     -6.614561      1.290745
  H       0.866786     -7.546700      0.510255
  H      -0.439121     -6.818195     -0.486353
  H      -2.941006      0.681067      1.770044
  H      -2.493787      0.776769     -2.466848
  H      -3.667546     -0.299120     -1.614149
  C      -1.501431      1.940284     -0.200610
  C      -0.737404      2.120906      0.962432
  C      -1.337145      2.824154     -1.273504
  C       0.200530      3.141454      1.043309
  H      -0.832956      1.431376      1.801642
  C      -0.420259      3.871482     -1.199226
  H      -1.942654      2.723476     -2.173961
  C       0.349378      4.009227     -0.044577
  C       1.037070      3.262925      2.307920
  C      -0.283036      4.804792     -2.392993
  N       1.356468      5.092050      0.029245
  F       1.038804      2.110263      2.988024
  F       0.566732      4.207667      3.126439
  F       2.311713      3.561582      2.021005
  F      -1.388675      4.775088     -3.145864
  F       0.742784      4.459102     -3.176230
  F      -0.094442      6.073160     -2.003733
  O       1.210216      5.914724      0.901456
  O       2.245469      5.064137     -0.788392
*

