%nprocshared=8
%mem=23GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq=noraman

Fac complex

1 4
 Fe                 0.00433500    0.72231400   -0.14033200
 N                  0.36312400   -1.38632900   -0.08939300
 C                 -0.61656500   -2.29609200   -0.28169900
 C                  1.63014800   -1.79509400    0.09527700
 C                 -0.36191600   -3.65872300   -0.28913500
 H                 -1.61463000   -1.89994100   -0.42496100
 C                  1.95624000   -3.15325800    0.11065000
 C                  0.95135200   -4.09527800   -0.08393400
 H                 -1.17498000   -4.35906300   -0.44658100
 H                  2.98689600   -3.45385700    0.27208400
 H                  1.18604700   -5.15548500   -0.07615200
 N                  0.71679900    3.40662100    4.25686200
 C                 -0.42807200    2.93520400    3.72583700
 C                  0.69463100    3.83997400    5.52555600
 C                 -1.62683500    2.89503500    4.44716700
 C                 -0.45338600    3.82986000    6.32173400
 H                  1.63576600    4.21712400    5.91973900
 C                 -1.63944600    3.34791300    5.76739600
 H                 -2.53126100    2.52415200    3.97426900
 H                 -0.41369400    4.19748500    7.34252900
 H                 -2.55809400    3.32976400    6.34696300
 N                  0.96536400    0.64502300   -2.06307800
 C                  0.34121500    0.23987500   -3.18279000
 C                  2.26286900    1.00334700   -2.09957100
 C                  1.00109100    0.18461500   -4.40394400
 H                 -0.70230500   -0.03965900   -3.08044300
 C                  2.98823500    0.97106500   -3.28738800
 C                  2.34640200    0.56064200   -4.45589600
 H                  0.47091900   -0.14797600   -5.28985700
 H                  4.03454200    1.25825100   -3.28665500
 H                  2.89076000    0.52609000   -5.39474600
 N                  2.21883400    0.64746100    0.30948600
 N                  0.03603100    1.03817700    2.08853600
 C                  2.83130500    1.44962100   -0.78028600
 H                  2.56293800    2.49808700   -0.61511000
 H                  3.92349600    1.36671900   -0.76670000
 C                  2.70933800   -0.75856500    0.27725000
 H                  3.25417700   -0.97392900    1.20168700
 H                  3.43318700   -0.86816300   -0.53619800
 C                 -0.37095000    2.47301800    2.28810500
 H                 -1.35194800    2.59156700    1.82737700
 H                  0.33531500    3.09489800    1.73694800
 C                  1.39699100    0.73980300    2.60806200
 H                  1.48530600   -0.34513500    2.69545600
 H                  1.54400900    1.16860700    3.60269700
 C                  2.42948100    1.27843400    1.63879900
 H                  3.44413000    1.07813100    2.00187700
 H                  2.32220400    2.35816500    1.51950400
 C                 -0.98768200    0.10404100    2.60059800
 H                 -1.33294300    0.37590600    3.60137500
 H                 -0.54584000   -0.89554600    2.65963800
 C                 -2.15752400    0.01907100    1.62600200
 O                 -3.26672600   -0.36139900    1.98889800
 O                 -1.85850200    0.33563600    0.38988600
 N                  0.80202800    4.09986000   -2.55527000
 C                 -0.03377400    3.53113300   -1.95806100
 S                 -1.23791300    2.72304100   -1.11405600

 -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 





 
