%nprocshared=24
%mem=96GB
%chk=I8_4.chk
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) freq=noraman cphf=(maxinv=12000,conver=7)

Fac complex

1 4
 Fe                -0.15998300    0.81826600    0.35795300
 N                  0.35956800   -1.27531900    0.08421400
 C                 -0.59630900   -2.22749500    0.15172200
 C                  1.63077700   -1.62771900   -0.16003500
 C                 -0.31746800   -3.57027500   -0.05190500
 H                 -1.60005700   -1.87994400    0.36382700
 C                  1.98090300   -2.95886600   -0.40462200
 C                  0.99772900   -3.94140300   -0.35082100
 H                 -1.11451900   -4.30325600    0.01296500
 H                  3.01529400   -3.20783200   -0.62079400
 H                  1.25086800   -4.98150200   -0.53377000
 N                  0.05720000    2.96011500    0.11697700
 C                 -0.06661200    3.45924300   -1.12672300
 C                  0.28768100    3.79565200    1.14902200
 C                  0.06041200    4.82529300   -1.37975700
 C                  0.42283200    5.16568000    0.97399600
 H                  0.36606600    3.34129600    2.12950000
 C                  0.30929900    5.69025300   -0.31680300
 H                 -0.03465000    5.19189800   -2.39666200
 H                  0.61528900    5.80165900    1.83125300
 H                  0.41509100    6.75683100   -0.49123700
 N                  0.99361300    0.55865000    2.30693600
 C                  0.42571700    0.01150600    3.39591500
 C                  2.26709500    0.98863700    2.37177500
 C                  1.10264200   -0.10780200    4.60424100
 H                 -0.59780700   -0.32630200    3.28404600
 C                  3.00832900    0.91524900    3.55106000
 C                  2.41486600    0.36581900    4.68633500
 H                  0.60848400   -0.56001600    5.45766400
 H                  4.03346700    1.27135700    3.56401100
 H                  2.97087900    0.29422600    5.61644800
 N                  2.20251000    0.83035300   -0.04702200
 N                  0.11514400    1.12149400   -1.95150400
 C                  2.82890300    1.53706300    1.08864400
 H                  2.60571400    2.60333100    1.00220000
 H                  3.92021900    1.42845000    1.06718300
 C                  2.70018000   -0.57157700   -0.09604800
 H                  3.38644900   -0.69562400   -0.94025000
 H                  3.29182000   -0.76743200    0.80372600
 C                 -0.41458300    2.48128200   -2.21321400
 H                 -0.06721300    2.84590000   -3.18679500
 H                 -1.50675400    2.42066900   -2.26319500
 C                  1.52778800    0.98492200   -2.38346100
 H                  1.72822600   -0.07669000   -2.54307000
 H                  1.68976600    1.49853500   -3.33873700
 C                  2.46328600    1.53065600   -1.32450000
 H                  3.50638900    1.38771900   -1.63554500
 H                  2.31088100    2.59894600   -1.16920600
 C                 -0.75564500    0.12167400   -2.59494400
 H                 -1.01172200    0.40922200   -3.62132900
 H                 -0.22871000   -0.83541500   -2.63436300
 N                 -1.56470000    1.43685600    1.79880200
 C                 -2.24438200    2.11392100    2.48912500
 S                 -3.17600600    3.03865600    3.45762900

 -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 





 
