#
#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 1 102.121 C} end end

* xyz 1 1
Au   -0.346431000000     -2.877248000000      0.077428000000
C    -0.160493000000     -0.572640000000      1.964741000000
C    -0.894017000000     -1.103307000000      0.987647000000
C    -1.220251000000      1.440464000000      1.758737000000
C    -0.601312000000      0.674081000000      2.820375000000
H    -1.317305000000      0.357056000000      3.576464000000
C    -2.115470000000     -0.408419000000      0.482108000000
H    -2.984886000000     -1.068222000000      0.454374000000
H    -1.923982000000     -0.083757000000     -0.544970000000
C    -2.495574000000      0.888510000000      1.307664000000
P     0.262207000000     -4.857436000000     -0.937351000000
C     1.913944000000     -4.823086000000     -1.681337000000
C     0.293639000000     -6.281514000000      0.182234000000
H     0.818787000000     -0.941330000000      2.251439000000
C    -0.837256000000     -5.359712000000     -2.287058000000
H    -0.844866000000     -4.584798000000     -3.056086000000
H    -0.495757000000     -6.301493000000     -2.723105000000
H    -1.851773000000     -5.483442000000     -1.903372000000
H     1.955186000000     -4.036955000000     -2.437773000000
H     2.141072000000     -5.786147000000     -2.144711000000
H     2.655426000000     -4.607000000000     -0.909770000000
H     1.004204000000     -6.093741000000      0.989459000000
H     0.588846000000     -7.182995000000     -0.359995000000
H    -0.698369000000     -6.425724000000      0.614595000000
H     0.272467000000      1.118811000000      3.283808000000
H    -3.084838000000      1.546026000000      0.677086000000
H    -3.079317000000      0.572992000000      2.172229000000
C    -0.534206000000      2.499722000000      1.044185000000
C    -1.172633000000      3.176090000000     -0.001475000000
C     0.787818000000      2.852606000000      1.372193000000
C    -0.507501000000      4.172898000000     -0.698543000000
H    -2.192867000000      2.940708000000     -0.271333000000
C     1.435124000000      3.841173000000      0.664072000000
H     1.311290000000      2.345725000000      2.169890000000
C     0.795376000000      4.510991000000     -0.377426000000
C    -1.241174000000      4.880705000000     -1.811314000000
C     2.867563000000      4.194478000000      0.980253000000
H     1.312566000000      5.289821000000     -0.924478000000
F    -0.465952000000      5.765916000000     -2.456178000000
F    -2.314529000000      5.553024000000     -1.346720000000
F    -1.702020000000      4.007481000000     -2.730477000000
F     3.243331000000      3.764413000000      2.196492000000
F     3.071530000000      5.524981000000      0.944983000000
F     3.719320000000      3.647076000000      0.087434000000
*

