# of_B97-3c 

! OptTS
! Freq
! B97-3c SMD(Acetonitrile)

%geom
maxiter 200
Calc_Hess true
TS_Mode { B 5 7 } end
TS_Active_Atoms { 3 5 7 } end
end

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
Cu    -8.379502   -2.507146  -13.211366
Cl    -8.775871   -0.893207  -14.743046
Cl   -10.497405   -2.676379  -12.549368
Cu   -10.154900   -0.387066  -12.898460
Cl    -6.279243   -2.718286  -12.900579
H    -10.511712    0.036591  -11.396592
N    -10.333356    1.707007  -13.143921
C    -10.085099    1.621276  -11.980381
C     -9.634523    2.114678  -10.696312
C    -10.336348    3.180681  -10.116149
C     -9.927228    3.690947   -8.890250
C     -8.820546    3.140566   -8.246600
C     -8.111411    2.084455   -8.821494
C     -8.512950    1.562155  -10.048672
H    -11.201415    3.597962  -10.638680
H    -10.475435    4.521080   -8.437654
H     -8.497001    3.537483   -7.280600
H     -7.239317    1.671637   -8.307266
I     -7.394431   -0.005447  -10.928017
*
