%nprocshared=8
%mem=23GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) opbe/genecp cphf=(maxinv=12000,conver=7)

1-2

2 4				
Fe	0.496303	0.72443	0.274404
N	0.374833	-1.273319	-0.185848
C	-0.766817	-1.903971	-0.513535
C	1.552195	-1.935359	-0.214789
C	-0.772334	-3.241162	-0.89239
H	-1.668511	-1.304716	-0.459477
C	1.621333	-3.272568	-0.590828
C	0.440681	-3.933654	-0.933681
H	-1.707629	-3.724615	-1.153152
H	2.580821	-3.778208	-0.615302
H	0.468067	-4.976708	-1.234214
N	0.124534	3.121427	0.353267
C	0.018698	3.614103	-0.901438
C	-0.21274	3.901084	1.38148
C	-0.423041	4.909482	-1.165895
C	-0.673324	5.212779	1.206549
H	-0.108909	3.471504	2.373461
C	-0.783275	5.721381	-0.085746
H	-0.479971	5.265919	-2.189482
H	-0.929166	5.812837	2.073625
H	-1.13584	6.734179	-0.254257
N	1.311615	0.931556	2.167914
C	0.627275	0.893855	3.32514
C	2.644583	1.162023	2.16966
C	1.254927	1.105273	4.547409
H	-0.43566	0.69334	3.246823
C	3.336123	1.37637	3.357403
C	2.629382	1.354534	4.561198
H	0.676736	1.071446	5.464356
H	4.406956	1.549784	3.334026
H	3.14879	1.520095	5.500308
N	2.530198	0.311714	-0.117437
N	0.71524	1.484964	-1.655068
C	3.297213	1.186848	0.811017
H	3.259056	2.204537	0.412072
H	4.345848	0.874937	0.865026
C	2.733208	-1.127606	0.233934
H	3.668457	-1.49357	-0.19745
H	2.815966	-1.208168	1.322026
C	0.503784	2.710484	-1.951757
H	0.76275	3.118744	-2.930771
C	1.610355	0.636303	-2.430958
H	1.158168	-0.348204	-2.56483
H	1.845	1.066493	-3.410045
C	2.877366	0.572946	-1.564317
H	3.56597	-0.195862	-1.922756
H	3.376785	1.541583	-1.610317
O	-1.260134	0.721641	0.642958
H	-1.590762	1.620865	0.817062

 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  



