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

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

-7 20
 26           0        0.006678   -0.202191    1.820701
 26           0        0.001361    0.323513   -1.786781
 26           0       -0.804255    2.739912    0.425550
 26           0        0.879077   -2.588259   -0.372429
  1           0       -0.254262   -4.965920    0.079458
  1           0       -0.256566   -4.732917   -1.490588
  8           0       -1.382243    0.941921   -2.894975
  8           0        1.365265   -0.881880    2.932575
  8           0        0.610180    1.717037    1.724661
  8           0       -0.524682   -1.655312   -1.644185
  8           0       -5.449991   -2.427224   -0.341231
  8           0        5.571917    2.254653    0.324634
  8           0       -2.228749   -1.372527   -3.721864
  8           0        2.353681    1.383131    3.741787
  8           0       -2.985716    0.973113   -5.231368
  8           0        2.987818   -0.986796    5.255483
  8           0       -3.185876   -0.662846   -1.431213
  8           0        3.249766    0.643254    1.438971
  8           0       -1.320622    0.531255    0.083130
  8           0        1.357220   -0.492169   -0.064846
  8           0       -3.185159   -1.045434    1.197543
  8           0        3.243747    1.021351   -1.193091
  8           0       -3.895453    1.301812    0.188411
  8           0        3.895605   -1.340469   -0.191709
  8           0       -2.268187   -3.189002   -0.460065
  8           0        2.379089    3.238261    0.471678
  8           0       -2.215303   -2.390553    3.182464
  8           0        2.333289    2.376926   -3.185971
  8           0       -3.852768    1.055605    3.146654
  8           0        3.777950   -1.131542   -3.128990
  8           0       -4.305244    3.844475    0.567084
  8           0        4.096106   -3.912712   -0.563440
  8           0       -6.164377   -0.145959   -1.287064
  8           0        6.183842   -0.041741    1.287851
  8           0       -6.781115   -2.435880   -2.887518
  8           0        6.905035    2.252189    2.867994
  8           0       -4.710773   -0.556499   -3.511994
  8           0        4.779861    0.451420    3.511489
  8           0       -3.977041   -2.902657   -2.511569
  8           0        4.129438    2.833123    2.498750
  8           0       -1.317724   -4.716211    1.684234
  8           0        1.604972    4.752575   -1.862107
  8           0       -0.517951   -2.058656    1.107608
  8           0        0.592288    2.134885   -1.138974
  8           0       -3.966005   -3.515958    1.589455
  8           0        4.118667    3.420284   -1.591106
  8           0       -6.768385   -3.187863    2.096746
  8           0        6.894738    2.968499   -2.120828
  8           0       -6.162626   -0.526663    1.235829
  8           0        6.176075    0.324924   -1.251552
  8           0       -5.876960    2.097844    1.684196
  8           0        5.778001   -2.284309   -1.686635
  8           0       -8.181623    1.269594    0.235885
  8           0        8.113236   -1.537237   -0.229904
  8           0       -5.905335    2.479356   -0.973964
  8           0        5.781513   -2.666954    0.968368
  8           0       -4.482866    4.692809   -2.159858
  8           0        4.137754   -4.758875    2.160458
  8           0       -2.273071    3.368878   -1.049776
  8           0        2.100720   -3.165028    0.976296
  8           0        1.596102    4.040208    3.118332
  8           0       -1.332146   -4.034107   -2.954541
  8           0       -2.976939   -0.581476    5.310078
  8           0        2.967126    0.538117   -5.313560
  8           0       -4.698018   -1.564122    3.228773
  8           0        4.762912    1.427650   -3.241348
  8           0       -1.373544    0.063210    3.060358
  8           0        1.355190   -0.021774   -3.048938
  8           0       -2.227197    2.778239    1.895203
  8           0        2.098510   -2.758232   -1.827670
  8           0       -0.298193    4.492564    0.600494
  8           0        0.271491   -4.617526   -0.672002
  8           0       -4.319294    3.878030    3.422658
  8           0        4.135252   -3.961607   -3.412408
  8           0       -3.858127    1.923303   -2.684980
  8           0        3.785491   -1.965226    2.680728
 15           0       -2.846779    0.050895    0.014541
 15           0        2.899033   -0.050488   -0.003254
 74           0       -3.035620    0.453231   -3.568011
 74           0        3.037094   -0.454711    3.595401
 74           0       -4.003544    2.738076    2.135805
 74           0        3.921158   -2.790781   -2.138324
 74           0       -2.055813   -3.138642    1.453904
 74           0        2.168322    3.161246   -1.445154
 74           0       -5.406856   -2.238911    1.573211
 74           0        5.489458    2.088340   -1.591491
 74           0       -3.031137   -0.591699    3.566847
 74           0        3.025566    0.573291   -3.571097
 74           0       -2.067325   -2.590266   -2.275558
 74           0        2.179531    2.625523    2.286463
 74           0       -6.447962    1.101065    0.198846
 74           0        6.393503   -1.271802   -0.185731
 74           0       -5.416434   -1.680317   -2.115662
 74           0        5.498858    1.554056    2.116273
 74           0       -4.078752    3.246299   -1.271378
 74           0        3.922919   -3.277706    1.265919
  8           0       -1.237977    5.573199   -0.356528
  1           0       -1.750592    4.805229   -0.799356
  1           0       -1.816851    5.919087    0.345892

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

-W P Fe 0
lanl2dz



