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

1-2

2 3	
Fe	0.337903	0.846291	0.380052
N	0.316661	-1.097911	0.038243
C	-0.721727	-1.925043	0.262009
C	1.447549	-1.579521	-0.53066
C	-0.678383	-3.273255	-0.072113
H	-1.597843	-1.475668	0.715141
C	1.551468	-2.919303	-0.903102
C	0.479108	-3.779043	-0.668765
H	-1.537704	-3.905018	0.126429
H	2.464416	-3.273802	-1.371204
H	0.543348	-4.825354	-0.952174
N	-1.84512	1.204279	0.702147
C	-2.518686	1.409443	-0.45569
C	-2.514621	1.277361	1.856366
C	-3.883443	1.696615	-0.485092
C	-3.883319	1.55782	1.915125
H	-1.936987	1.10643	2.759979
C	-4.57758	1.773318	0.724869
H	-4.382439	1.852907	-1.436582
H	-4.383556	1.604221	2.876907
H	-5.640185	1.996036	0.735535
N	0.875767	2.76051	0.563296
C	0.095669	3.795183	0.925325
C	2.186378	2.98221	0.29116
C	0.585286	5.092628	1.03577
H	-0.9427	3.564649	1.129162
C	2.739175	4.257943	0.370998
C	1.931414	5.329401	0.753297
H	-0.082077	5.8952	1.331588
H	3.787797	4.401358	0.130336
H	2.344032	6.33153	0.821012
N	2.146305	0.787241	-0.775678
N	-0.46614	1.049449	-1.53038
C	3.008036	1.766039	-0.077819
H	3.876515	2.05731	-0.681506
H	3.379893	1.296333	0.838756
C	2.605915	-0.616014	-0.690938
H	3.209864	-0.893391	-1.562623
H	3.246169	-0.710745	0.192342
C	-1.711504	1.282585	-1.678396
H	-2.195632	1.36231	-2.653943
C	0.458361	0.779203	-2.615527
H	0.447597	-0.30215	-2.799658
H	0.170808	1.283881	-3.544675
C	1.846932	1.236199	-2.163844
H	2.618828	0.875133	-2.853663
H	1.872226	2.328138	-2.16524
N	0.785551	0.547277	2.352154
C	1.057282	0.339457	3.457344
C	1.390629	0.07309	4.843962
H	1.769961	0.984336	5.317292
H	0.494241	-0.265497	5.374321
H	2.155588	-0.709088	4.892404

 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  



