%pal nprocs 4
     end    
! UKS B3LYP SV(P) 
%method 
  Grid 5
  IntAcc 7.0
end
%pointcharges "shot_850_bas.o2_bb2.or.pC"
* xyz 1   5
H  4.4680365403800018  -2.7158016703810968  -9.8542131741482795  
C  5.0119999999999996  -3.4849999999999999  -9.3059999999999992  
H  4.6920000000000002  -4.4560000000000004  -9.6820000000000004  
H  6.0709999999999997  -3.3900000000000001  -9.5619999999999994  
C  4.8019999999999996  -3.4550000000000001  -7.8300000000000001  
N  5.407  -2.5430000000000001  -6.9870000000000001  		      newgto "TZVP" end
H  6.1020000000000003  -1.843  -7.2549999999999999  
C  4.9340000000000002  -2.7240000000000002  -5.734  
H  5.2149999999999999  -2.1320000000000001  -4.8799999999999999  
N  4.0620000000000003  -3.7120000000000002  -5.7140000000000004       newgto "TZVP" end
C  3.9689999999999999  -4.173  -7.0119999999999996  
H  3.3029999999999999  -4.976  -7.2830000000000004  
H  -0.92937441180206659  -7.1930180410964821  -8.011504878182933  
C  -0.96899999999999997  -7.3310000000000004  -6.931  
H  -1.7769999999999999  -6.7069999999999999  -6.5419999999999998  
H  -1.258  -8.3670000000000009  -6.7300000000000004  
C  0.28299999999999997  -6.9850000000000003  -6.2050000000000001  
N  1.468  -7.6920000000000002  -6.29  				      newgto "TZVP" end
H  1.6140000000000001  -8.5700000000000003  -6.7809999999999997  
C  2.411  -7.0469999999999997  -5.5599999999999996  
H  3.419  -7.4100000000000001  -5.4480000000000004  
N  1.9039999999999999  -5.9580000000000002  -5.016  		      newgto "TZVP" end
C  0.57999999999999996  -5.923  -5.3959999999999999  
H  -0.080000000000000002  -5.1470000000000002  -5.0529999999999999  
H  -2.6941198183921911  -5.6346097337408647  -1.9442320668125022  
C  -1.8480000000000001  -5.0579999999999998  -2.3180000000000001  
H  -1.6639999999999999  -5.3689999999999998  -3.3500000000000001  
H  -2.1120000000000001  -4.0  -2.351  
C  -0.55100000000000005  -5.2549999999999999  -1.494  
H  -0.74099999999999999  -5.0810000000000004  -0.43099999999999999   
H  -0.16800000000000001  -6.2690000000000001  -1.6080000000000001  
C  0.52500000000000002  -4.2510000000000003  -1.891  
O  1.6299999999999999  -4.7279999999999998  -2.3610000000000002       newgto "TZVP" end
O  0.30199999999999999  -3.0419999999999998  -1.708  		      newgto "TZVP" end
H  1.5945976336641476  1.2827635633570718  -6.638303765454074  
C  0.872  0.874  -5.9320000000000004  
H  1.0589999999999999  1.347  -4.9699999999999998  
H  -0.127  1.1990000000000001  -6.2370000000000001  
C  0.93100000000000005  -0.60299999999999998  -5.7409999999999997    
N  0.42099999999999999  -1.5349999999999999  -6.625  		      newgto "TZVP" end
H  -0.075999999999999998  -1.345  -7.4980000000000002  
C  0.73799999999999999  -2.7709999999999999  -6.1680000000000001  
H  0.46999999999999997  -3.6720000000000002  -6.6900000000000004  
N  1.4019999999999999  -2.6989999999999998  -5.0279999999999996       newgto "TZVP" end
C  1.52  -1.351  -4.7590000000000003  
H  2.0169999999999999  -0.995  -3.8769999999999998  
Fe  2.7890000000000001  -4.2530000000000001  -3.9590000000000001      newgto "CP(PPP)" end
H  5.4409999999999998  -5.0599999999999996  -3.6760000000000002  
O  4.6299999999999999  -5.3979999999999997  -3.2549999999999999       newgto "TZVP" end
H  4.7050000000000001  -6.3710000000000004  -3.2269999999999999  
H  3.2450000000000001  -2.052  -2.278  
O  3.8250000000000002  -2.6920000000000002  -2.766  		      newgto "TZVP" end
H  4.2789999999999999  -3.2280000000000002  -2.105  
O  3.25  -6.024  -0.23799999999999999   			      newgto "TZVP" end
H  3.52  -5.1849999999999996  0.23899999999999999  
H  2.746  -5.617  -0.97299999999999998  
O  -1.329  -2.734  0.60999999999999999  			      newgto "TZVP" end
H  -2.161  -3.2650000000000001  0.44700000000000001  
H  -0.94599999999999995  -2.7879999999999998  -0.28799999999999998  
O  4.7519999999999998  -8.2989999999999995  -3.105  		      newgto "TZVP" end
H  5.4809999999999999  -8.9359999999999999  -2.9359999999999999  
H  4.1749999999999998  -8.8859999999999992  -3.645  
O  7.1980000000000004  -4.1639999999999997  -4.1479999999999997       newgto "TZVP" end
H  7.4359999999999999  -4.1020000000000003  -5.1100000000000003  
H  7.3419999999999996  -3.2269999999999999  -3.919  
O  2.1059999999999999  -1.0740000000000001  -1.4430000000000001       newgto "TZVP" end
H  1.95  -0.188  -1.879  
H  1.3300000000000001  -1.633  -1.7050000000000001  
*
%eprnmr ori OwnNuc
  Nuclei = all Fe { fgrad, rho }
end


