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

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

-6 21
 26       0.013291       0.222402       1.776979
 26      -0.015136      -0.351410      -1.738947
 26       0.744982      -2.753639       0.511622
 26      -0.875650       2.559653      -0.424787
 1       0.313327       4.939767      -0.038569
 1      -0.138723      -4.694151       1.663221
 1       0.306991       4.670606      -1.592371
 8       1.375156      -1.096926      -2.802908
 8      -1.332710       0.926441       2.872863
 8      -0.585953      -1.702742       1.704981
 8       0.555566       1.616208      -1.664709
 8       5.484677       2.283776      -0.402118
 8      -5.540805      -2.272003       0.377182
 8       2.226857       1.222144      -3.732483
 8      -2.302797      -1.324547       3.734676
 8       2.922643      -1.126912      -5.178168
 8      -2.944127       1.055069       5.181599
 8       3.192500       0.575114      -1.406315
 8      -3.218695      -0.606773       1.407358
 8       1.335110      -0.528821       0.106428
 8      -1.337390       0.483057      -0.078568
 8       3.201781       1.022212       1.142916
 8      -3.210102      -1.022043      -1.142637
 8       3.880420      -1.277542       0.222623
 8      -3.839781       1.295043      -0.212421
 8       2.350480       3.177888      -0.543501
 8      -2.392094      -3.235720       0.528208
 8       2.278199       2.457324       3.117523
 8      -2.299343      -2.441182      -3.120780
 8       3.880922      -1.011571       3.185071
 8      -3.775539       1.061827      -3.158199
 8       4.036820      -3.849718       0.588357
 8      -4.076040       3.882508      -0.638101
 8       6.140346      -0.044416      -1.303215
 8      -6.160556       0.063698       1.302757
 8       6.775105       2.193899      -2.932590
 8      -6.848828      -2.177927       2.901212
 8       4.707010       0.363637      -3.530257
 8      -4.735384      -0.401229       3.516254
 8       4.025585       2.750827      -2.592777
 8      -4.109172      -2.801130       2.553028
 8       1.424413       4.715915       1.590565
 8      -1.605705      -4.773109      -1.746883
 8       0.561882       2.086891       1.055442
 8      -0.561394      -2.179749      -1.063020
 8       4.036028       3.505109       1.490533
 8      -4.101475      -3.462579      -1.521997
 8       6.779364       3.120617       1.985495
 8      -6.840134      -2.993315      -2.048319
 8       6.173650       0.425553       1.259149
 8      -6.152219      -0.358028      -1.244819
 8       5.791447      -2.229609       1.677042
 8      -5.755502       2.231925      -1.728838
 8       8.094493      -1.389092       0.291577
 8      -8.047697       1.522563      -0.254824
 8       5.862275      -2.638743      -0.941893
 8      -5.754488       2.664844       0.921110
 8       4.342526      -4.750904      -2.032320
 8      -4.125346       4.756429       2.040744
 8       2.083526      -3.123931      -1.044443
 8      -2.071057       3.176327       0.914723
 8      -1.570494      -3.981825       3.112630
 8       1.434169       3.899408      -3.066094
 8       2.993998       0.702507       5.258074
 8      -2.951616      -0.659712      -5.251523
 8       4.739967       1.572592       3.180892
 8      -4.734979      -1.498302      -3.201375
 8       1.392798       0.000494       3.055161
 8      -1.332117      -0.037282      -3.028489
 8       2.123800      -2.645017       1.947904
 8      -2.072842       2.714959      -1.887093
 8       0.307487      -4.498992       0.821775
 8      -0.222490       4.582009      -0.774926
 8       4.169593      -3.819377       3.441961
 8      -4.127837       3.862620      -3.454370
 8       3.826198      -2.046672      -2.655346
 8      -3.776471       2.006968       2.647934
 15       2.874708      -0.060434       0.018777
 15      -2.895626       0.036018      -0.006069
 74       3.002947      -0.567102      -3.559212
 74      -3.010124       0.514235       3.553778
 74       3.907722      -2.664643       2.196582
 74      -3.904905       2.733671      -2.181310
 74       2.104547       3.142970       1.372075
 74      -2.171150      -3.196596      -1.388452
 74       5.412125       2.205411       1.512510
 74      -5.457658      -2.118469      -1.537412
 74       3.040835       0.667622       3.543838
 74      -3.014483      -0.644552      -3.536290
 74       2.112421       2.498971      -2.316149
 74      -2.197809      -2.586385       2.323646
 74       6.398260      -1.157341       0.253270
 74      -6.354774       1.259175      -0.209626
 74       5.412294       1.504859      -2.157904
 74      -5.469982      -1.506965       2.136357
 74       4.114435      -3.276213      -1.192158
 74      -3.902808       3.282100       1.191152
 1       1.708509      -2.635266      -1.812341

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

-W P Fe 0
lanl2dz



