%nprocshared=8
%mem=19GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) opbe/genecp 

Fac complex

2 2	
Fe	0.313818	1.053294	0.067533
N	0.355812	-0.945426	0.074447
C	-0.692767	-1.769564	0.294373
C	1.589476	-1.470852	-0.07264
C	-0.546424	-3.146841	0.343771
H	-1.65913	-1.307784	0.437453
C	1.804336	-2.848326	-0.049254
C	0.723828	-3.699539	0.157798
H	-1.416121	-3.76875	0.525039
H	2.810536	-3.232121	-0.183494
H	0.869335	-4.775017	0.182102
N	-1.68467	1.035459	-0.013887
C	-2.167397	0.704761	-1.239056
C	-2.538323	1.314304	0.98713
C	-3.53313	0.6016	-1.47299
C	-3.915624	1.2288	0.820282
H	-2.099615	1.613887	1.930663
C	-4.420522	0.853514	-0.425395
H	-3.887897	0.341872	-2.464788
H	-4.570529	1.45794	1.653668
H	-5.49143	0.776736	-0.586316
N	0.952171	0.957006	1.960664
C	0.272335	0.551852	3.04638
C	2.244578	1.347443	2.082288
C	0.843725	0.556507	4.313851
H	-0.74327	0.212237	2.883727
C	2.880151	1.367514	3.318788
C	2.166411	0.97927	4.453271
H	0.260109	0.226087	5.166145
H	3.919731	1.671705	3.381001
H	2.642819	0.988934	5.428768
N	2.280534	0.920861	-0.292101
N	0.045857	1.330401	-1.897181
C	2.923637	1.721253	0.79003
H	2.764426	2.778916	0.574048
H	3.999518	1.52773	0.829749
C	2.731777	-0.510981	-0.227275
H	3.305164	-0.750616	-1.126702
H	3.41178	-0.632722	0.619619
C	-1.112739	0.488924	-2.292716
H	-1.479153	0.759057	-3.287947
H	-0.792879	-0.556423	-2.316117
C	1.342559	0.952538	-2.544031
H	1.37941	-0.13634	-2.617026
H	1.396794	1.363423	-3.55654
C	2.471133	1.48221	-1.670589
H	3.448958	1.194069	-2.067081
H	2.443811	2.570899	-1.603894
C	-0.265536	2.783795	-2.10205
H	0.30391	3.172276	-2.949708
H	-1.325329	2.898941	-2.340404
C	0.027218	3.611187	-0.860394
O	-0.06572	4.833258	-0.876048
O	0.380806	2.919624	0.196591

 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  






