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

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

-6 20
 26      -0.032926       0.616544       1.728715
 26      -0.004125      -0.683408      -1.642583
 26       0.773732      -2.464354       0.993453
 26      -0.887100       2.421370      -0.932252
 1       0.297566       4.832103      -1.003482
 1       0.312967       4.265255      -2.475263
 8       1.397629      -1.631526      -2.529315
 8      -1.371822       1.540531       2.640915
 8      -0.598149      -1.270349       2.043819
 8       0.563357       1.250360      -1.931427
 8       5.482239       2.165573      -0.818841
 8      -5.528687      -2.175005       0.826113
 8       2.234910       0.475776      -3.886112
 8      -2.338120      -0.491546       3.937726
 8       2.934271      -2.095711      -4.866433
 8      -3.017180       2.125256       4.850524
 8       3.189643       0.285138      -1.476232
 8      -3.231613      -0.295024       1.502583
 8       1.342557      -0.538793       0.231209
 8      -1.342979       0.466027      -0.166150
 8       3.182410       1.214122       0.936282
 8      -3.195407      -1.245919      -0.901270
 8       3.894353      -1.215373       0.472264
 8      -3.848025       1.210417      -0.491285
 8       2.347066       3.010511      -1.137189
 8      -2.380270      -3.048325       1.207168
 8       2.264294       3.012288       2.589639
 8      -2.241077      -3.035204      -2.519366
 8       3.848430      -0.391608       3.310326
 8      -3.755988       0.354989      -3.317417
 8       4.054115      -3.675397       1.312758
 8      -4.092389       3.644634      -1.452844
 8       6.152425      -0.287596      -1.258621
 8      -6.170435       0.297879       1.224899
 8       6.782639       1.604407      -3.282775
 8      -6.860998      -1.557086       3.261299
 8       4.718547      -0.310433      -3.525654
 8      -4.777810       0.337557       3.506499
 8       4.026803       2.201598      -3.057687
 8      -4.114244      -2.204146       3.077271
 8       1.412999       4.935289       0.651784
 8      -1.552062      -5.019858      -0.669355
 8       0.547304       2.254387       0.630655
 8      -0.532832      -2.314449      -0.561987
 8       4.025151       3.722956       0.796945
 8      -4.061564      -3.724935      -0.769477
 8       6.765985       3.448988       1.370097
 8      -6.801701      -3.400775      -1.395367
 8       6.160979       0.659535       1.167910
 8      -6.138640      -0.648458      -1.174086
 8       5.787718      -1.866822       2.089680
 8      -5.751784       1.786602      -2.184621
 8       8.097077      -1.295536       0.575689
 8      -8.054284       1.385074      -0.611602
 8       5.878872      -2.764184      -0.406956
 8      -5.782157       2.771057       0.314471
 8       4.370663      -5.058974      -1.093403
 8      -4.174271       5.067782       0.974537
 8       2.127057      -3.264430      -0.451953
 8      -2.099552       3.294591       0.235827
 8      -1.598387      -3.194796       3.936539
 8       1.432273       3.226424      -3.752347
 8       2.982508       1.691136       5.033330
 8      -2.911435      -1.766529      -4.996794
 8       4.721884       2.149645       2.828297
 8      -4.693555      -2.170137      -2.826504
 8       1.361260       0.609634       3.017059
 8      -1.309890      -0.659167      -2.961641
 8       2.117278      -2.250060       2.390621
 8      -2.069358       2.256729      -2.408242
 8       0.306239      -3.909796       1.519683
 8      -0.226988       4.334394      -1.662321
 8       4.158182      -3.091966       4.105627
 8      -4.114647       3.026407      -4.201195
 8       3.866298      -2.517543      -2.222302
 8      -3.820423       2.513575       2.158918
 15       2.882333      -0.067654       0.042789
 15      -2.898764       0.031784      -0.011948
 74       3.020682      -1.246113      -3.379500
 74      -3.058869       1.252940       3.373058
 74       3.907431      -2.204174       2.656875
 74      -3.898640       2.195816      -2.715489
 74       2.092161       3.350368       0.746807
 74      -2.148485      -3.414493      -0.663871
 74       5.402131       2.457202       1.075807
 74      -5.434820      -2.419522      -1.071363
 74       3.020177       1.331204       3.356767
 74      -2.986575      -1.387835      -3.324729
 74       2.117997       2.001268      -2.745873
 74      -2.190138      -2.028977       2.828692
 74       6.400818      -1.084097       0.482959
 74      -6.359970       1.154155      -0.498854
 74       5.421883       1.067247      -2.393808
 74      -5.476448      -1.050220       2.388119
 74       4.133066      -3.453352      -0.546866
 74      -3.935579       3.447100       0.463696
 1       1.748438      -2.923909      -1.295730

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

-W P Fe 0
lanl2dz



