%mem=50GB
#p scfcyc=1000 optcyc=300 opt freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

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

-6 20
 26      -0.098266      -0.524580      -1.714641
 26       0.100772       0.530778       1.832653
 26      -0.854885      -2.558184       0.704713
 26       0.861686       2.531870      -0.717479
 1      -0.309570       4.522914      -2.061925
 1       0.067620      -4.654382       0.357970
 1      -0.267352       4.947695      -0.534314
 8      -1.265539       0.341921       3.102991
 8       1.263457      -0.402900      -2.968713
 8       0.458412      -2.267313      -0.674090
 8      -0.529573       2.201540       0.868318
 8      -5.503168       2.236203      -0.531062
 8       5.507266      -2.245732       0.587296
 8      -2.232148       2.727053       2.919228
 8       2.131988      -2.823338      -2.721008
 8      -2.913867       1.119082       5.252745
 8       2.777168      -1.378088      -5.158217
 8      -3.158531       1.139536       1.105476
 8       3.156569      -1.214354      -1.021008
 8      -1.339060      -0.561569       0.136429
 8       1.329596       0.499600      -0.101295
 8      -3.227945       0.473423      -1.472610
 8       3.255981      -0.414078       1.513034
 8      -3.910857      -1.290059       0.352698
 8       3.874783       1.266283      -0.431891
 8      -2.335618       3.100438      -0.789250
 8       2.344113      -3.092393       0.968525
 8      -2.310357       0.945810      -3.839566
 8       2.407034      -0.772459       3.922893
 8      -3.915042      -2.237110      -2.498869
 8       3.870420       2.341614       2.322407
 8      -4.066800      -3.799169       0.993460
 8       4.092613       3.748612      -1.192834
 8      -6.113606       0.498079       1.241068
 8       6.112925      -0.582541      -1.288613
 8      -6.805319       3.230004       1.831942
 8       6.794764      -3.323589      -1.741891
 8      -4.671013       1.789713       3.090644
 8       4.601027      -1.980385      -3.019941
 8      -4.027708       3.591603       1.236084
 8       4.011005      -3.683227      -1.085676
 8      -1.436303       3.674931      -3.371133
 8       1.561552      -3.481272       3.706498
 8      -0.599541       1.445670      -1.809246
 8       0.630439      -1.385707       1.971866
 8      -4.072574       2.565246      -2.766873
 8       4.126102      -2.438936       2.873359
 8      -6.874889       2.012397      -3.041669
 8       6.921758      -1.868308       3.063189
 8      -6.182601      -0.133887      -1.250991
 8       6.175720       0.157229       1.158639
 8      -5.811012      -2.727154      -0.600033
 8       5.805630       2.730249       0.468070
 8      -8.104722      -1.423161       0.452034
 8       8.089849       1.402715      -0.589699
 8      -5.757742      -2.041528       1.987932
 8       5.723893       1.935669      -2.094509
 8      -4.070992      -3.541605       3.795143
 8       4.047039       3.362003      -4.011386
 8      -2.021178      -2.465565       2.018447
 8       2.047135       2.443109      -2.205453
 8       1.408512      -4.948946      -0.932773
 8      -1.399356       4.882179       1.153665
 8      -3.029238      -1.538684      -5.125195
 8       3.151481       1.786795       5.043217
 8      -4.777175       0.129802      -3.528269
 8       4.849388       0.052015       3.488546
 8      -1.447319      -1.272839      -2.774839
 8       1.450615       1.369407       2.811857
 8      -2.171577      -3.216343      -0.729690
 8       2.129427       3.268955       0.500492
 8      -0.385570      -4.206561       1.109921
 8       0.228423       4.487114      -1.241671
 8      -4.188380      -4.968001      -1.636826
 8       4.210245       5.015851       1.354284
 8      -3.672801      -0.784389       3.222232
 8       3.686466       0.606448      -3.292701
 15      -2.871425      -0.065518       0.034647
 15       2.867791       0.044433      -0.010020
 74      -2.947618       0.960017       3.520306
 74       2.902383      -1.120131      -3.441587
 74      -3.946962      -3.388617      -0.939391
 74       3.960071       3.416545       0.715557
 74      -2.152398       2.311725      -2.532088
 74       2.173517      -2.209465       2.689719
 74      -5.479851       1.363979      -2.237032
 74       5.502916      -1.268901       2.259656
 74      -3.090310      -0.860168      -3.524501
 74       3.141404       1.011511       3.485210
 74      -2.095798       3.276062       1.109138
 74       2.135368      -3.356825      -0.904041
 74      -6.386703      -1.192235       0.343548
 74       6.371744       1.175582      -0.468227
 74      -5.417939       2.281633       1.394224
 74       5.422918      -2.347922      -1.317167
 74      -3.940341      -2.518730       2.395557
 74       3.862362       2.404943      -2.569808

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

-W P Fe 0
lanl2dz



