# irc_B97-3c 

! IRC 
! B97-3c SMD(Acetonitrile)

%geom
maxiter 200
end

%irc
maxiter 50
end

%scf
maxiter 1000
end

%pal
nprocs 36 
end

* xyz 0 3
C     -4.785161    0.298600   -9.636425
C     -5.380537   -0.340350   -8.567792
C     -4.575867   -0.392982  -10.821219
H     -5.555628    0.185939   -7.639751
H     -4.098147    0.093376  -11.659832
C     -5.820943   -1.666738   -8.681021
C     -4.938852   -1.730563  -10.934834
H     -4.717496   -2.273516  -11.841596
C     -5.551927   -2.358843   -9.871032
H     -4.476718    1.329885   -9.544789
C     -6.558204   -2.209180   -7.566866
N     -7.583149   -2.988517   -7.686677
I     -5.810841   -4.457952  -10.046229
Cu    -8.734118   -3.548869   -6.200323
Cl    -7.261531   -5.042545   -5.393916
Cl    -6.368489   -7.209241   -8.085759
Cu    -7.145028   -5.128388   -7.830055
Cl    -9.539381   -5.348040   -8.191343
Cl   -10.353168   -2.125069   -5.984680
H     -6.241744   -1.918485   -6.569264
B     -9.970965   -3.974132   -9.998006
N     -9.161416   -2.759542   -9.831347
H     -8.146420   -2.946309   -8.637552
H     -9.630665   -1.915322   -9.535103
H     -8.490186   -2.550357  -10.557023
H     -9.600503   -4.742058  -10.834694
H    -11.137600   -3.881128   -9.749291
*
