#
#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    0.014137000000     -1.845796000000      0.189641000000
C     1.285133000000      0.605136000000      1.327076000000
C     0.121410000000     -0.021283000000      1.156440000000
C     0.230281000000      2.566291000000      1.836008000000
C     1.471446000000      1.906325000000      2.191690000000
H     1.511955000000      1.639178000000      3.246261000000
C    -1.157562000000      0.602011000000      1.615549000000
H    -1.754707000000     -0.078300000000      2.225973000000
H    -1.755468000000      0.853735000000      0.734937000000
C    -0.950450000000      1.947283000000      2.430565000000
P    -0.107319000000     -3.884588000000     -0.883199000000
C     0.258970000000     -3.808051000000     -2.655960000000
C     1.040532000000     -5.126140000000     -0.231951000000
H     2.213511000000      0.277877000000      0.869960000000
C    -1.736410000000     -4.671663000000     -0.785668000000
H    -2.483859000000     -4.017857000000     -1.239177000000
H    -1.725811000000     -5.630219000000     -1.309917000000
H    -2.000089000000     -4.832671000000      0.261409000000
H    -0.450564000000     -3.138202000000     -3.145495000000
H     0.186125000000     -4.803346000000     -3.100763000000
H     1.267961000000     -3.417562000000     -2.801990000000
H     2.064821000000     -4.761987000000     -0.332188000000
H     0.933163000000     -6.065631000000     -0.779291000000
H     0.830310000000     -5.295425000000      0.825863000000
H     2.379043000000      2.418549000000      1.890819000000
H    -1.861499000000      2.533464000000      2.362492000000
H    -0.743702000000      1.679110000000      3.466436000000
C     0.145605000000      3.584638000000      0.806425000000
C    -1.048607000000      4.295585000000      0.610569000000
C     1.253606000000      3.868401000000     -0.012304000000
C    -1.136742000000      5.266293000000     -0.370331000000
H    -1.909858000000      4.116984000000      1.238236000000
C     1.166000000000      4.818934000000     -1.007183000000
H     2.180628000000      3.324613000000      0.107464000000
C    -0.030676000000      5.518305000000     -1.177925000000
H    -2.053919000000      5.823730000000     -0.512752000000
H     2.013220000000      5.026656000000     -1.648514000000
C    -0.121417000000      6.522166000000     -2.209824000000
N    -0.192535000000      7.321099000000     -3.032600000000
*

