%nprocshared=12
%mem=24GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq

Fac complex

1 4
 Fe                 0.14783400    0.94256600   -0.55002000
 N                 -0.13220900   -0.99693900   -0.25685400
 C                 -1.26116400   -1.69021700   -0.51315000
 C                  0.93253800   -1.65186000    0.24983000
 C                 -1.37702700   -3.04948800   -0.25517800
 H                 -2.08612500   -1.12378200   -0.92549600
 C                  0.88639400   -3.01508400    0.54562400
 C                 -0.28363600   -3.72606800    0.29275800
 H                 -2.30774000   -3.56133300   -0.47669700
 H                  1.76224000   -3.50165200    0.96390600
 H                 -0.34230500   -4.78723600    0.51590800
 N                 -2.08112000    1.31914000    3.04628700
 C                 -1.75106000    2.66854100    2.89504800
 C                 -3.00925400    0.90909400    4.00493200
 C                 -2.20533900    3.59929300    3.78058800
 C                 -3.48019600    1.83710600    4.90365600
 H                 -3.27575100   -0.14079700    4.00526500
 C                 -3.07910200    3.19805400    4.84489800
 H                 -1.91056300    4.63802700    3.65955900
 H                 -4.17519400    1.50292900    5.66937200
 H                 -3.45749200    3.92357900    5.55635300
 N                  1.08455900    0.54651100   -2.26006100
 C                  0.53430300    0.17031100   -3.42613000
 C                  2.42961700    0.67148600   -2.16824600
 C                  1.30225100   -0.08734200   -4.55819500
 H                 -0.54582300    0.07751100   -3.43866300
 C                  3.26119700    0.41904400   -3.25651200
 C                  2.68998900    0.04089500   -4.47257500
 H                  0.81689000   -0.38623900   -5.48144900
 H                  4.33652900    0.51501300   -3.14394000
 H                  3.31820700   -0.15979200   -5.33539100
 N                  1.98108300    0.61189300    0.21094000
 N                 -0.45318600    1.34990900    1.41382800
 C                  2.93662800    1.10495300   -0.81551300
 H                  2.95653900    2.19577100   -0.76572700
 H                  3.95123800    0.73560000   -0.63099700
 C                  2.19065200   -0.85108800    0.44331700
 H                  2.59907600   -1.01804000    1.44503300
 H                  2.94260000   -1.21698100   -0.26220600
 C                 -0.91488600    2.76384800    1.64689500
 H                 -1.51759600    3.06998200    0.78801100
 H                 -0.06397100    3.43842700    1.72845500
 C                  0.75620200    1.06701100    2.26335700
 H                  0.73187100    0.01007700    2.53622300
 H                  0.72931900    1.64803700    3.19105500
 C                  2.01927400    1.38213800    1.48194800
 H                  2.90887600    1.12666000    2.07142900
 H                  2.06156900    2.44238500    1.22773500
 C                 -1.61308500    0.55792200    1.89921200
 H                 -1.31818600   -0.45307600    2.17783000
 H                 -2.37442200    0.52043800    1.11128200
 N                 -1.60380300    1.25123900   -1.30995800
 C                 -2.62687200    1.51659400   -1.78108400
 C                 -3.91368000    1.84281100   -2.37060400
 H                 -3.82271400    1.87932800   -3.46125800
 H                 -4.65073600    1.08100100   -2.09628800
 H                 -4.25172200    2.81849300   -2.00593800
 N                  0.53967800    2.83994800   -0.84484400
 C                  0.75469700    3.97616600   -1.05667200
 S                  1.06531100    5.57014300   -1.32939800

 -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 





 
