%nprocshared=24
%mem=96GB
%chk=I2c_6-bis3-NCMe-SCN.chk
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq

Fac complex

1 6
 Fe                -0.12240700    0.98224000   -0.61953600
 N                 -0.27276600   -1.15553600   -0.26490800
 C                 -1.41818100   -1.85885300   -0.34882000
 C                  0.82354000   -1.73707900    0.25466100
 C                 -1.52163000   -3.17263200    0.09104100
 H                 -2.26810300   -1.33642000   -0.77534200
 C                  0.79543200   -3.05079400    0.73014200
 C                 -0.39055900   -3.77698800    0.64814600
 H                 -2.46455200   -3.70260600    0.00596700
 H                  1.69282600   -3.48765300    1.15755800
 H                 -0.43380700   -4.79873600    1.01394400
 N                 -2.07181000    1.43225100    3.22498900
 C                 -1.54708400    2.72677600    3.17851200
 C                 -3.04704500    1.08514200    4.16157600
 C                 -1.85447900    3.63706000    4.14464700
 C                 -3.37167200    1.99421500    5.14056100
 H                 -3.46758000    0.09037000    4.07908900
 C                 -2.77227600    3.28090600    5.18758500
 H                 -1.41302200    4.62890700    4.10224700
 H                 -4.10712500    1.70420300    5.88616200
 H                 -3.03571700    3.99212800    5.96242300
 N                  1.15648700    0.67888300   -2.40746700
 C                  0.71257900    0.41420300   -3.64753800
 C                  2.48075700    0.80181000   -2.18775300
 C                  1.57452200    0.26697600   -4.73009100
 H                 -0.36231600    0.31867100   -3.76287600
 C                  3.40789300    0.65944100   -3.21990700
 C                  2.94821400    0.39439300   -4.50999000
 H                  1.17629700    0.05160700   -5.71610600
 H                  4.46850400    0.74902500   -3.00651000
 H                  3.65203700    0.27877400   -5.32908800
 N                  1.93848200    0.51982500    0.18040200
 N                 -0.45587700    1.36324400    1.58198700
 C                  2.89446500    1.11927000   -0.76909900
 H                  2.87524900    2.20418100   -0.62868600
 H                  3.92193700    0.77892300   -0.58637300
 C                  2.11497300   -0.95134400    0.24235900
 H                  2.72570900   -1.22663200    1.11049300
 H                  2.67385900   -1.27119400   -0.64379900
 C                 -0.72005600    2.80101100    1.92210700
 H                 -1.29445600    3.24617300    1.10374100
 H                  0.21295300    3.35397300    2.02912300
 C                  0.73995500    0.85033200    2.31128700
 H                  0.61614800   -0.22627400    2.44734900
 H                  0.81460800    1.30201400    3.30727200
 C                  2.00287500    1.14802800    1.51810700
 H                  2.88076200    0.79465900    2.07655300
 H                  2.10937300    2.22617300    1.37429400
 C                 -1.70115800    0.69295300    2.02787600
 H                 -1.53342100   -0.36298200    2.23856800
 H                 -2.46184300    0.79744900    1.24167600
 N                 -1.96955500    1.12407100   -1.75432700
 C                 -2.93995300    1.23478700   -2.37546900
 C                 -4.15158600    1.36561000   -3.16297700
 H                 -3.89303400    1.39194400   -4.22675100
 H                 -4.81066000    0.51296600   -2.97041300
 H                 -4.66790500    2.29272300   -2.89331900
 N                  2.25499044    3.80342090   -2.58818769
 C                  1.35206823    3.50387324   -1.92910279
 S                 -0.04211550    3.05508937   -0.91754718

 -C -H -O -N -S -Cl
6-31+g(d)
 ******
Fe     0 
S   1   1.00
      6.4220000              1.0000000        
S   1   1.00
      1.8260000              1.0000000        
S   1   1.00
      0.7135000              1.0000000        
S   1   1.00
      0.1021000              1.0000000        
S   1   1.00
      0.0363000              1.0000000        
P   1   1.00
     19.4800000              1.0000000        
P   1   1.00
      2.3890000              1.0000000        
P   1   1.00
      0.7795000              1.0000000        
P   1   1.00
      0.0740000              1.0000000        
P   1   1.00
      0.0220000              1.0000000        
D   3   1.00
     37.0800000              0.0329000        
     10.1000000              0.1787418        
      3.2200000              0.4487657        
D   1   1.00
      0.9628000              1.0000000        
D   1   1.00
      0.2262000              1.0000000        
F   1   1.00
      2.4620000              1.0000000  
 *****

FE     0
FE-ECP     2     10
d-ul potential
  3
1    392.6149787            -10.0000000        
2     71.1756979            -63.2667518        
2     17.7320281            -10.9613338        
s-ul potential
  5
0    126.0571895              3.0000000        
1    138.1264251             18.1729137        
2     54.2098858            339.1231164        
2      9.2837966            317.1068012        
2      8.6289082           -207.3421649        
p-ul potential
  5
0     83.1759490              5.0000000        
1    106.0559938              5.9535930        
2     42.8284937            294.2665527        
2      8.7701805            154.4244635        
2      8.0397818            -95.3164249 





 
