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

Fac complex

2 2
 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                 -1.43922827    1.07293126    0.00730743
 C                 -2.14541128    0.79842937   -1.10665685
 C                 -2.13673798    1.34747305    1.12694877
 C                 -3.55153978    0.78617310   -1.15090778
 C                 -3.54254644    1.35992582    1.18255655
 H                 -1.53325282    1.56895527    2.02529240
 C                 -4.25789205    1.07316270    0.01859855
 H                 -4.07508508    0.55556651   -2.08742797
 H                 -4.05845634    1.59071757    2.12326813
 H                 -5.35714755    1.07216479    0.02287700
 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                 -0.98402164    0.18852609   -2.16511510
 H                 -1.43938115    0.51265060   -3.07752456
 H                 -0.62929387   -0.81438670   -2.28015487
 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                 -0.15862892    2.43923915   -2.28928247
 H                  0.66007212    2.81395259   -2.86739878
 H                 -1.04415463    2.42901557   -2.88981531
 C                 -0.37955696    3.34601589   -1.06431441
 O                 -0.55843362    4.55568421   -1.16925591
 O                  0.42075737    2.89293126    0.00000000

 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  



