%nprocshared=8
%mem=23GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) m06l/genecp empiricaldispersion=gd3 cphf=(maxinv=12000,conver=7)

4-4

2 4		
Fe	-0.525288	0.015573	0.054704
N	-0.3128	-1.996986	-0.11927
C	-1.374053	-2.825781	0.001895
C	0.90855	-2.501712	-0.393402
C	-1.252894	-4.197257	-0.156412
H	-2.321201	-2.348904	0.223014
C	1.092211	-3.87374	-0.572715
C	0.004316	-4.73192	-0.452686
H	-2.129148	-4.827662	-0.051954
H	2.085152	-4.248786	-0.799647
H	0.132599	-5.801553	-0.587998
N	-0.457186	2.064659	-0.049981
C	-0.64725	2.614073	-1.27243
C	-0.242197	2.864493	1.01579
C	-0.574953	3.994089	-1.458147
C	-0.179568	4.245343	0.899203
H	-0.117998	2.37628	1.973578
C	-0.338043	4.820931	-0.363179
H	-0.712984	4.402289	-2.453861
H	-0.00314	4.848487	1.783023
H	-0.281548	5.897434	-0.491894
N	0.271562	-0.068697	1.889012
C	-0.45898	-0.385649	2.97674
C	1.606504	0.164705	2.002316
C	0.116088	-0.470787	4.23799
H	-1.514069	-0.563082	2.808444
C	2.235382	0.083171	3.240566
C	1.484341	-0.23187	4.372558
H	-0.503673	-0.724443	5.090983
H	3.303256	0.263915	3.303836
H	1.96316	-0.297185	5.344631
N	1.705749	-0.120308	-0.417384
N	-0.54743	0.31127	-2.229348
C	2.33668	0.554206	0.739841
H	2.256341	1.635312	0.594356
H	3.400933	0.307516	0.816595
C	2.081858	-1.559462	-0.47324
H	2.645275	-1.757042	-1.39027
H	2.75592	-1.783291	0.359127
C	-1.03258	1.701329	-2.403539
H	-0.69048	2.108578	-3.361259
H	-2.126623	1.658002	-2.426678
C	0.855709	0.113232	-2.717193
H	0.978724	-0.953775	-2.923231
H	0.989406	0.648761	-3.663829
C	1.900588	0.576735	-1.713336
H	2.901249	0.371279	-2.113092
H	1.827177	1.650136	-1.53521
C	-1.440715	-0.648853	-2.947658
H	-1.314383	-0.512794	-4.048218
H	-1.088142	-1.676435	-2.750431
O	-2.099878	-0.031115	0.40766
O	-2.744509	-0.531857	-2.689671

 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  



