%nprocshared=12
%mem=23GB
#p opt=(maxstep=5) nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman cphf=(maxinv=12000,conver=7)

asdasd

2 1
Fe     0.080991     1.141647     0.252801
 N     0.269067    -0.823973     0.178761
 C    -0.682460    -1.715584     0.510916
 C     1.523436    -1.247787    -0.075503
 C    -0.415643    -3.076878     0.595443
 H    -1.667180    -1.318836     0.719642
 C     1.863325    -2.596861     0.000694
 C     0.881454    -3.525951     0.339977
 H    -1.210398    -3.762117     0.869080
 H     2.886172    -2.902183    -0.196476
 H     1.126843    -4.581107     0.412548
 N    -1.926258     1.060075     0.197394
 C    -2.386316     0.876178    -1.063818
 C    -2.806550     1.210448     1.203814
 C    -3.748846     0.773829    -1.334132
 C    -4.179389     1.131230     1.005301
 H    -2.391246     1.405693     2.184636
 C    -4.659495     0.893190    -0.285457
 H    -4.081678     0.619021    -2.355674
 H    -4.852594     1.255905     1.846499
 H    -5.725619     0.820257    -0.474053
 N     0.642301     1.009893     2.089457
 C    -0.005716     0.557393     3.183078
 C     1.958313     1.470945     2.234215
 C     0.521804     0.648895     4.457048
 H    -0.983249     0.121614     3.013621
 C     2.516127     1.647423     3.544548
 C     1.800429     1.241624     4.640500
 H    -0.051923     0.284511     5.302205
 H     3.517104     2.057856     3.631305
 H     2.212947     1.346310     5.639481
 N     2.040587     1.191913    -0.135869
 N    -0.101088     1.279626    -1.523998
 C     2.664914     1.667292     1.067200
 H     3.685722     2.034249     1.027945
 C     2.525576    -0.200613    -0.472473
 H     2.699069    -0.260076    -1.552425
 H     3.485646    -0.380579     0.016342
 C    -1.320743     0.831954    -2.131462
 H    -1.604114     1.454471    -2.992259
 H    -1.207109    -0.198943    -2.515845
 C     1.044643     1.648057    -2.317092
 H     1.337426     0.803958    -2.966109
 H     0.814015     2.489929    -2.987847
 C     2.152621     2.077282    -1.345227
 H     3.149142     1.996229    -1.790770
 H     1.992322     3.100972    -1.011392
 N    -0.039034     3.082785     0.534519
 C    -0.199484     4.208433     0.731603
 C    -0.388350     5.626213     0.974660
 H    -1.292008     5.779653     1.573447
 H     0.476645     6.021872     1.516059
 H    -0.491719     6.152316     0.019421

 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  



