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

1-2

2 5		
Fe	0.191802	0.739962	0.490255
N	0.552082	-1.362847	0.052446
C	-0.381071	-2.298356	0.303425
C	1.645326	-1.686449	-0.65859
C	-0.258964	-3.608252	-0.146511
H	-1.243018	-1.971576	0.878391
C	1.835801	-2.97831	-1.153488
C	0.872607	-3.951782	-0.892732
H	-1.033431	-4.334654	0.076432
H	2.72379	-3.206853	-1.734924
H	0.998666	-4.962554	-1.269707
N	-1.975821	1.323863	0.724313
C	-2.627987	1.489796	-0.452795
C	-2.644429	1.518216	1.865956
C	-3.969967	1.861967	-0.511278
C	-3.99031	1.895057	1.892952
H	-2.084234	1.372818	2.783408
C	-4.662544	2.070065	0.684639
H	-4.454308	1.98423	-1.47495
H	-4.488863	2.044259	2.844992
H	-5.708103	2.362108	0.669686
N	0.980708	2.787902	0.649707
C	0.270182	3.842099	1.086484
C	2.248165	2.976039	0.23296
C	0.792593	5.131518	1.124209
H	-0.744874	3.63752	1.409793
C	2.839288	4.239543	0.23056
C	2.103033	5.333277	0.685506
H	0.181376	5.953581	1.482052
H	3.857542	4.356003	-0.127126
H	2.541819	6.326733	0.690235
N	2.092097	0.755993	-0.816165
N	-0.605012	0.915323	-1.492275
C	3.00257	1.73848	-0.192354
H	3.830372	2.006876	-0.861871
H	3.435157	1.27528	0.700549
C	2.68061	-0.600485	-0.840208
H	3.248574	-0.769043	-1.763276
H	3.388738	-0.678341	-0.008665
C	-1.823043	1.253848	-1.661144
H	-2.285627	1.374383	-2.643432
C	0.319796	0.647479	-2.577838
H	0.379079	-0.43899	-2.712021
H	-0.010794	1.090337	-3.524635
C	1.677375	1.219187	-2.169799
H	2.443028	0.957702	-2.910726
H	1.595034	2.308105	-2.135893
N	0.320507	0.497823	2.668974
C	0.602782	0.342868	3.781267
C	0.951118	0.149929	5.177011
H	1.417387	1.059384	5.569723
H	0.04735	-0.07298	5.75342
H	1.65307	-0.685566	5.267109

 C H 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  



