%mem=50GB
#p nosymm scfcyc=1000 opt freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

Fe4(H2O)3(PW9O34)2 Fe(III) high_spin 

-6 21
 26       0.000000       0.000000       1.804571
 26       0.000000       0.000000      -1.804571
 26       2.617925       0.871214       0.000000
 26      -2.617925      -0.871214       0.000000
 1      -4.883673       0.326882       0.787783
 1       4.883673      -0.326882      -0.787783
 1       4.883673      -0.326882       0.787783
 1      -4.883673       0.326882      -0.787783
 8       0.492526       1.350979      -3.008965
 8      -0.492526      -1.350979       3.008965
 8       1.907223      -0.556772       1.383245
 8      -1.907223       0.556772      -1.383245
 8      -2.343426       5.496637       0.000000
 8       2.343426      -5.496637       0.000000
 8      -1.893844       2.261720      -3.477329
 8       1.893844      -2.261720       3.477329
 8       0.207283       2.962233      -5.298830
 8      -0.207283      -2.962233       5.298830
 8      -0.817747       3.196935      -1.293684
 8       0.817747      -3.196935       1.293684
 8       0.522530       1.337473       0.000000
 8      -0.522530      -1.337473       0.000000
 8      -0.817747       3.196935       1.293684
 8       0.817747      -3.196935      -1.293684
 8       1.308191       3.848899       0.000000
 8      -1.308191      -3.848899       0.000000
 8      -3.234885       2.354312       0.000000
 8       3.234885      -2.354312       0.000000
 8      -1.893844       2.261720       3.477329
 8       1.893844      -2.261720      -3.477329
 8       1.556120       3.798808       2.950449
 8      -1.556120      -3.798808      -2.950449
 8       3.926640       4.115134       0.000000
 8      -3.926640      -4.115134       0.000000
 8      -0.192544       6.138618      -1.289026
 8       0.192544      -6.138618       1.289026
 8      -2.673580       6.797745      -2.504865
 8       2.673580      -6.797745       2.504865
 8      -0.985067       4.716517      -3.405764
 8       0.985067      -4.716517       3.405764
 8      -3.182167       4.046011      -2.068622
 8       3.182167      -4.046011       2.068622
 8      -4.400820       1.455549       2.364224
 8       4.400820      -1.455549      -2.364224
 8      -1.907223       0.556772       1.383245
 8       1.907223      -0.556772      -1.383245
 8      -3.182167       4.046011       2.068622
 8       3.182167      -4.046011      -2.068622
 8      -2.673580       6.797745       2.504865
 8       2.673580      -6.797745      -2.504865
 8      -0.192544       6.138618       1.289026
 8       0.192544      -6.138618      -1.289026
 8       2.448954       5.773235       1.342918
 8      -2.448954      -5.773235      -1.342918
 8       1.480904       8.051948       0.000000
 8      -1.480904      -8.051948       0.000000
 8       2.448954       5.773235      -1.342918
 8      -2.448954      -5.773235       1.342918
 8       4.363709       4.161417      -2.777649
 8      -4.363709      -4.161417       2.777649
 8       2.998370       2.095722      -1.415983
 8      -2.998370      -2.095722       1.415983
 8       4.400820      -1.455549       2.364224
 8      -4.400820       1.455549      -2.364224
 8       0.207283       2.962233       5.298830
 8      -0.207283      -2.962233      -5.298830
 8      -0.985067       4.716517       3.405764
 8       0.985067      -4.716517      -3.405764
 8       0.492526       1.350979       3.008965
 8      -0.492526      -1.350979      -3.008965
 8       2.998370       2.095722       1.415983
 8      -2.998370      -2.095722      -1.415983
 8       4.665981       0.211782       0.000000
 8      -4.665981      -0.211782       0.000000
 8       4.363709       4.161417       2.777649
 8      -4.363709      -4.161417      -2.777649
 8       1.556120       3.798808      -2.950449
 8      -1.556120      -3.798808       2.950449
 15       0.047191       2.885903       0.000000
 15      -0.047191      -2.885903       0.000000
 74      -0.052191       3.017886      -3.603040
 74       0.052191      -3.017886       3.603040
 74       3.043494       3.924913       1.707087
 74      -3.043494      -3.924913      -1.707087
 74      -2.885945       2.131984       1.879057
 74       2.885945      -2.131984      -1.879057
 74      -1.869604       5.428748       1.859934
 74       1.869604      -5.428748      -1.859934
 74      -0.052191       3.017886       3.603040
 74       0.052191      -3.017886      -3.603040
 74      -2.885945       2.131984      -1.879057
 74       2.885945      -2.131984       1.879057
 74       1.239851       6.354855       0.000000
 74      -1.239851      -6.354855       0.000000
 74      -1.869604       5.428748      -1.859934
 74       1.869604      -5.428748       1.859934
 74       3.043494       3.924913      -1.707087
 74      -3.043494      -3.924913       1.707087

-W P Fe 0
lanl2dz
 ****
-H -O 0
6-31g(d,p)
****

-W P Fe 0
lanl2dz



