%nprocshared=12
%mem=19GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj

Fac complex

2 6
 Fe                 0.42075737    1.07293126    0.00000000
 N                  0.54777977   -0.78262800   -0.01910853
 C                 -0.52322416   -1.56195844    0.22697437
 C                  1.71480754   -1.40363890   -0.27964905
 C                 -0.47709242   -2.96807632    0.22380137
 H                 -1.46673327   -1.02753513    0.43741909
 C                  1.86107288   -2.80274285   -0.30532687
 C                  0.74056958   -3.59456559   -0.04795603
 H                 -1.38196437   -3.55326366    0.43143495
 H                  2.83711015   -3.25452643   -0.52352171
 H                  0.81515877   -4.69122886   -0.06012398
 N                  0.38158942    2.58093430    0.05444698
 C                  0.33539222    3.35181771   -1.04944013
 C                  0.73539058    3.17869925    1.20899950
 C                  0.63452400    4.72652707   -1.04918721
 C                  1.05257858    4.54569903    1.31023231
 H                  0.76529994    2.52385793    2.09813294
 C                  0.99942268    5.32919646    0.15608462
 H                  0.58046347    5.30617450   -1.97947504
 H                  1.33457668    4.97952181    2.27803446
 H                  1.23932026    6.40123864    0.19553927
 N                  0.92392107    1.07293126    1.79064969
 C                  0.11829663    0.56971855    2.74600741
 C                  2.10941758    1.57621710    2.18661823
 C                  0.45426391    0.54726866    4.11199705
 H                 -0.84689722    0.16379579    2.39425145
 C                  2.53438783    1.59892418    3.52767356
 C                  1.68658443    1.07320322    4.50419673
 H                 -0.24178359    0.12443691    4.84757869
 H                  3.51169289    2.02195958    3.79278112
 H                  1.98411937    1.07221916    5.56242825
 N                  2.26006164    1.07293126   -0.27669445
 N                  0.14406293    1.07293126   -1.83930427
 C                  2.94288330    1.45285200    0.96842194
 H                  3.49963252    2.35269186    0.80961854
 H                  3.60863031    0.66892317    1.26361090
 C                  2.69441797   -0.27130168   -0.68323150
 H                  2.79212682   -0.30770517   -1.74813890
 H                  3.63826087   -0.49322626   -0.23067204
 C                 -0.45038503    2.37458254   -2.17580922
 H                  0.01938006    2.76477188   -3.05442918
 H                 -1.49802647    2.25238810   -2.35585343
 C                  1.40719024    0.57845899   -2.40579043
 H                  1.55672460   -0.43887992   -2.10988332
 H                  1.36640976    0.63706309   -3.47340577
 C                  2.47588700    1.76234603   -1.55693923
 H                  3.51130903    2.01293335   -1.65697525
 H                  1.88835365    2.65619308   -1.58417895
 C                 -0.94254231    0.22890976   -2.35681441
 H                 -1.64595906    0.83755459   -2.88563986
 H                 -0.53778010   -0.50666137   -3.02014137
 C                 -1.65105098   -0.47262392   -1.18315945
 O                 -2.65233740   -1.16429256   -1.34230416
 O                 -1.60237306    0.35657938   -0.04799153

 C H O N
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  



