! B3LYP/G D3 def2-TZVPP Autoaux TightPNO TightSCF
%pal nprocs 24
end
%maxcore 5000
%basis newgto Fe "CP(PPP)" end
end
%scf
 maxiter 1000
end
%method
 SpecialGridAtoms 26
 SpecialGridIntAcc 7
end
%cpcm
 smd true
 solvent "Acetonitrile"
end

* xyz 2 2
 Fe                -0.10808300    0.64262700   -0.45039800
 N                 -0.04782500   -1.40415200   -0.06400200
 C                 -1.08246900   -2.26320500   -0.14029500
 C                  1.15410100   -1.83804900    0.34797400
 C                 -0.95508900   -3.60281900    0.20358900
 H                 -2.02653400   -1.84737200   -0.47730200
 C                  1.35472400   -3.16736800    0.72666600
 C                  0.28822600   -4.06026400    0.65250300
 H                 -1.81015600   -4.26638600    0.12930900
 H                  2.33385000   -3.48676600    1.07053500
 H                  0.42207200   -5.09846800    0.94168400
 N                 -2.22261600    1.22295800    3.08265200
 C                 -1.93195900    2.55448600    2.76304900
 C                 -3.17112100    0.91336900    4.05969500
 C                 -2.43683600    3.57655500    3.50962400
 C                 -3.69272600    1.93372200    4.81766100
 H                 -3.41240100   -0.13505000    4.18534500
 C                 -3.32568000    3.28835600    4.59441100
 H                 -2.17039800    4.59984800    3.26029300
 H                 -4.40288300    1.68031700    5.59999900
 H                 -3.74414200    4.08731900    5.19602800
 N                  0.73037700    0.47653400   -2.23868100
 C                  0.12407600    0.06506300   -3.36692100
 C                  2.06080500    0.74318900   -2.24728500
 C                  0.81993400   -0.09265200   -4.56100700
 H                 -0.93807100   -0.14477800   -3.29018700
 C                  2.81901200    0.59386500   -3.40430300
 C                  2.19028500    0.17544100   -4.57889000
 H                  0.29638100   -0.42649000   -5.45048600
 H                  3.88451000    0.79812700   -3.37742900
 H                  2.76461900    0.05064900   -5.49194400
 N                  1.88793600    0.56923000    0.17419200
 N                 -0.57719500    1.09420400    1.47984100
 C                  2.63295000    1.21917400   -0.93188600
 H                  2.48271800    2.29992300   -0.84518800
 H                  3.70876300    1.02012800   -0.87357600
 C                  2.30169200   -0.84934400    0.34907700
 H                  2.87657600   -0.95362500    1.27494100
 H                  2.97404100   -1.11819700   -0.47131500
 C                 -1.06445500    2.51947300    1.53432300
 H                 -1.64896600    2.70686200    0.62455800
 H                 -0.22710200    3.21687700    1.55729900
 C                  0.67918400    0.91879000    2.28462600
 H                  0.74447500   -0.13501200    2.56304100
 H                  0.63608900    1.50907200    3.20588600
 C                  1.88778100    1.32969700    1.45257000
 H                  2.81053000    1.15168200    2.01803600
 H                  1.84240000    2.39244500    1.20235300
 C                 -1.71462800    0.33266800    2.05463500
 H                 -1.38451500   -0.62263800    2.46131000
 H                 -2.45700900    0.16513900    1.26266400
*

%eprnmr
  nuclei = all Fe {fgrad, rho}
end





