%nprocshared=12
%mem=23GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman cphf=(maxinv=12000,conver=7)

asdasd

2 2
26	0.023305	1.295157	0.426553
7	0.268338	-0.791347	0.375380
6	-0.746112	-1.639346	0.650192
6	1.488499	-1.280156	0.079052
6	-0.581904	-3.015761	0.635339
1	-1.702679	-1.189151	0.882792
6	1.718361	-2.657442	0.036590
6	0.676638	-3.535220	0.318308
1	-1.423324	-3.660067	0.865959
1	2.710624	-3.022508	-0.209435
1	0.842591	-4.607956	0.293656
7	-2.079763	1.135910	-0.041161
6	-2.409963	1.053208	-1.340000
6	-3.035960	1.198881	0.903982
6	-3.744427	1.018270	-1.743167
6	-4.385182	1.170271	0.576178
1	-2.692167	1.268792	1.931283
6	-4.742807	1.077205	-0.772780
1	-3.985338	0.949820	-2.799329
1	-5.134110	1.220942	1.359236
1	-5.788640	1.053588	-1.063665
7	1.035398	1.241870	2.235023
6	0.400908	0.960139	3.385566
6	2.350017	1.534453	2.221138
6	1.074771	0.964498	4.601004
1	-0.657097	0.729119	3.311122
6	3.086488	1.542915	3.403051
6	2.440111	1.260896	4.606915
1	0.539044	0.734946	5.515717
1	4.147667	1.767419	3.370232
1	2.997233	1.265713	5.538797
7	2.232783	1.109965	-0.176777
7	-0.019945	1.173039	-1.649777
6	2.935666	1.873961	0.872759
1	2.782393	2.939665	0.677926
1	4.013421	1.676512	0.858773
6	2.625776	-0.321160	-0.178363
1	3.095014	-0.571894	-1.135567
1	3.389261	-0.483976	0.588839
6	-1.267490	1.001207	-2.325342
1	-1.387130	1.768806	-3.105345
1	-1.261070	0.032314	-2.853018
6	1.203264	1.176725	-2.402259
1	1.408848	0.135154	-2.701854
1	1.102181	1.759461	-3.326913
6	2.318372	1.731591	-1.517558
1	3.299071	1.550362	-1.973350
1	2.180012	2.806889	-1.392442
8	0.002527	2.924483	0.406811

 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  



