#of_B97-3c
! Opt
! Freq
! B97-3c SMD(Acetonitrile)

%geom
maxiter 200
end

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
C       -2.906260000     -0.329285000     -9.242141000
C       -4.126628000     -0.255382000     -8.588847000
C       -2.781120000     -1.072531000    -10.406688000
H       -4.228899000      0.298583000     -7.666547000
H       -1.826899000     -1.142254000    -10.909838000
C       -5.221943000     -0.950915000     -9.089870000
C       -3.874888000     -1.747891000    -10.934820000
H       -3.780754000     -2.319865000    -11.845825000
C       -5.076403000     -1.692461000    -10.256875000
H       -2.046647000      0.178617000     -8.828036000
C       -6.480375000     -1.082823000     -8.336980000
N       -7.308792000     -0.226330000     -7.970394000
I       -6.750407000     -2.740875000    -11.041518000
Cu      -9.221982000     -0.844578000     -7.835908000
Cl      -8.722104000     -2.718406000     -6.551364000
Cl     -10.227869000     -2.281049000     -9.500030000
Cu      -8.271960000     -3.293721000     -8.827139000
Cl      -8.001288000     -5.606797000     -8.674444000
Cl     -10.493129000      0.959002000     -8.050290000
H       -6.678368000     -2.153289000     -8.101393000
B       -9.853778000     -6.134049000     -9.070224000
N      -10.757978000     -5.473458000     -7.961216000
H      -10.763559000     -4.455189000     -7.994609000
H      -10.503541000     -5.742606000     -7.014266000
H      -11.725170000     -5.763850000     -8.092535000
H      -10.129720000     -5.683983000    -10.142485000
H       -9.874224000     -7.324935000     -8.962136000
*
