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

4-6

2 6			
Fe	-0.500224	-0.012757	0.123473
N	-0.383325	-2.026919	-0.18346
C	-1.462477	-2.837177	-0.191695
C	0.841525	-2.516133	-0.467973
C	-1.354624	-4.182729	-0.506275
H	-2.408561	-2.367751	0.051729
C	1.014779	-3.855836	-0.811153
C	-0.095116	-4.697461	-0.830923
H	-2.239895	-4.809042	-0.504533
H	2.007433	-4.223543	-1.049315
H	0.019375	-5.744457	-1.094594
N	-0.458234	2.08145	-0.084639
C	-0.666089	2.582681	-1.31721
C	-0.256078	2.914439	0.956567
C	-0.629889	3.957887	-1.549706
C	-0.22548	4.292371	0.797462
H	-0.112118	2.454815	1.926951
C	-0.407192	4.823566	-0.482209
H	-0.782257	4.330867	-2.557266
H	-0.055486	4.928222	1.659378
H	-0.377754	5.896615	-0.644815
N	0.346931	-0.027521	2.08029
C	-0.34012	-0.310978	3.201021
C	1.677755	0.201786	2.13483
C	0.285323	-0.368605	4.440996
H	-1.403536	-0.487062	3.080022
C	2.36867	0.153471	3.341334
C	1.6606	-0.131731	4.510061
H	-0.29459	-0.597206	5.32862
H	3.438472	0.33381	3.357643
H	2.178365	-0.174384	5.463478
N	1.601412	-0.130448	-0.286205
N	-0.531084	0.246099	-2.192444
C	2.321424	0.558693	0.821459
H	2.244066	1.637074	0.658683
H	3.383559	0.295396	0.810759
C	2.00354	-1.577496	-0.318117
H	2.73951	-1.738198	-1.111269
H	2.498634	-1.815062	0.628298
C	-1.024557	1.621608	-2.41833
H	-0.674783	2.003969	-3.384378
H	-2.118344	1.569317	-2.455966
C	0.878409	0.048832	-2.637003
H	1.02475	-1.019758	-2.815671
H	1.054822	0.56791	-3.586238
C	1.862513	0.540135	-1.594271
H	2.888433	0.333278	-1.918523
H	1.769854	1.615422	-1.441789
C	-1.400672	-0.721246	-2.920216
H	-1.344354	-0.520835	-4.017919
H	-0.985348	-1.737061	-2.809848
O	-2.074885	-0.045238	0.512869
O	-2.696067	-0.692228	-2.59327

 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  



