%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                -0.00156400    0.77911500   -0.12424700
 N                  0.34091600   -1.32352000    0.01019200
 C                 -0.65260000   -2.23406500   -0.08250300
 C                  1.61490200   -1.73368200    0.12550200
 C                 -0.40568400   -3.59766800   -0.05300600
 H                 -1.65596200   -1.83719900   -0.17994100
 C                  1.93606000   -3.09241200    0.17701300
 C                  0.91627500   -4.03442500    0.08565000
 H                 -1.23009200   -4.29810100   -0.13244500
 H                  2.97363400   -3.39432200    0.28107800
 H                  1.14609300   -5.09520400    0.11976800
 N                  0.76901400    3.30008700    4.46238200
 C                 -0.36417000    2.93888300    3.82903300
 C                  0.69210400    3.63089800    5.75973200
 C                 -1.60576800    2.91620500    4.47537500
 C                 -0.50193500    3.62877200    6.48481000
 H                  1.62666100    3.91626100    6.23808400
 C                 -1.67643500    3.26741100    5.82412100
 H                 -2.49671000    2.63103900    3.92384000
 H                 -0.50521100    3.91056300    7.53335900
 H                 -2.62904500    3.25975800    6.34629000
 N                  0.89235600    0.55554900   -2.14277000
 C                  0.22302000    0.12121600   -3.22188300
 C                  2.16847300    0.96615300   -2.25454500
 C                  0.81305900    0.08385900   -4.48148300
 H                 -0.80159000   -0.19867600   -3.05839200
 C                  2.83015500    0.94547500   -3.48036300
 C                  2.13982300    0.50317400   -4.60960400
 H                  0.24634300   -0.27138900   -5.33555900
 H                  3.86537900    1.26567800   -3.54001800
 H                  2.63384900    0.47843300   -5.57631000
 N                  2.22533400    0.71752700    0.17344700
 N                  0.17905000    1.14849800    2.10765500
 C                  2.79947900    1.45724500   -0.97819200
 H                  2.57348000    2.51908700   -0.84498100
 H                  3.88898300    1.34385700   -1.00860500
 C                  2.70652000   -0.69513900    0.17415700
 H                  3.32397500   -0.86998200    1.06081100
 H                  3.36104900   -0.85044600   -0.68870600
 C                 -0.24507100    2.56807200    2.36811500
 H                 -1.20636700    2.71068100    1.87279300
 H                  0.47904500    3.22320400    1.88585500
 C                  1.57961700    0.87991500    2.52890700
 H                  1.68871600   -0.20014700    2.65106700
 H                  1.79740600    1.35090600    3.49104200
 C                  2.52653400    1.39503300    1.46180600
 H                  3.56930700    1.22000600    1.75172600
 H                  2.39309600    2.46777700    1.31110700
 C                 -0.79004600    0.18827400    2.67555100
 H                 -1.05156500    0.42432000    3.71037400
 H                 -0.33654600   -0.80722400    2.66686900
 C                 -2.04106100    0.12225000    1.80135600
 O                 -3.11448900   -0.26919100    2.25448000
 O                 -1.84978900    0.46321400    0.55345700
 N                 -0.16453300    2.67209700   -0.63987600
 C                 -0.04317700    3.77926900   -1.05269500
 S                  0.11955000    5.28690300   -1.60145700

 -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 





 
