%nprocshared=24
%mem=96GB
#p cphf=(maxinv=12000,conver=7) nosymm pop=full scrf=(smd,solvent=acetonitrile) cam-b3lyp/genecp td=(nstates=25)

Fac complex

1 6
 Fe                 0.09207200    0.87676400    0.51610700
 N                  0.23451300   -1.22135100    0.05318100
 C                 -0.81363300   -2.05074700   -0.11974600
 C                  1.47909500   -1.67149200   -0.19679900
 C                 -0.66332000   -3.36648400   -0.53696800
 H                 -1.79301700   -1.63031600    0.07248100
 C                  1.70775600   -2.97694300   -0.63754200
 C                  0.62512700   -3.83715700   -0.80491400
 H                 -1.53652600   -3.99847200   -0.65936600
 H                  2.72253400   -3.30250400   -0.84392100
 H                  0.78152100   -4.85670600   -1.14509700
 N                  0.19336400    3.05076400    0.26041500
 C                  0.17306600    3.54894700   -0.98975700
 C                  0.43534800    3.88285200    1.29209300
 C                  0.44103700    4.89594700   -1.24500300
 C                  0.69075400    5.23786100    1.12007400
 H                  0.42963300    3.43517700    2.27928600
 C                  0.70601400    5.75241700   -0.17860600
 H                  0.43532400    5.25790900   -2.26837400
 H                  0.88279600    5.86606100    1.98358700
 H                  0.91915500    6.80235200   -0.35685300
 N                  1.07776700    0.97991300    2.45399700
 C                  0.48723400    0.76981600    3.64390800
 C                  2.41243800    1.18217800    2.40350100
 C                  1.20100800    0.75846100    4.83808200
 H                 -0.58432600    0.60710500    3.62795800
 C                  3.19437500    1.17775700    3.55708700
 C                  2.58079300    0.96726000    4.79238300
 H                  0.68355300    0.58420100    5.77561200
 H                  4.26594500    1.33286000    3.47998100
 H                  3.17162700    0.95903000    5.70363000
 N                  2.28004800    0.69903700   -0.00207700
 N                  0.05454200    1.20315700   -1.91158800
 C                  3.00365300    1.45520000    1.03984900
 H                  2.90250800    2.52191300    0.81865600
 H                  4.07593400    1.22123200    1.03854600
 C                  2.63353500   -0.73761000    0.07466800
 H                  3.46815900   -0.96667200   -0.59891800
 H                  2.98176500   -0.94798600    1.09146100
 C                 -0.25301300    2.63456700   -2.11200700
 H                  0.17737500    2.98236100   -3.05904100
 H                 -1.34022800    2.72532900   -2.20303300
 C                  1.42694500    0.82455300   -2.33608500
 H                  1.44800800   -0.26043800   -2.45345200
 H                  1.64214200    1.26439600   -3.31933700
 C                  2.49785800    1.27023100   -1.35003900
 H                  3.48159400    0.97570600   -1.74117100
 H                  2.49648200    2.35772500   -1.25534900
 C                 -0.94405000    0.36131600   -2.44882900
 H                 -1.97263800    0.66346800   -2.29248800
 H                 -0.69646400   -0.68630100   -2.55912800
 N                 -2.77687500   -1.06999400    2.89421500
 C                 -2.59067100   -0.19219500    2.13279700
 S                 -2.33338000    1.05575100    1.04759600

 -C -H -O -N -S
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  



