%mem=120GB
%nproc=20
%chk=Fe4Or_8_19.chk
#p nosymm scfcyc=1000 optcyc=300 opt freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

Fe4(H2O)2(PW9O34)2 Feend(IV) high_spin 

-8 19 
 26           0        0.002073   -0.032290    1.844009
 26           0       -0.018777   -0.015035   -1.816605
 26           0        0.810981   -2.673054    0.001388
 26           0       -0.804621    2.682646    0.016074
  1           0        0.389794    4.985149    0.788794
  1           0        0.344731    5.001825   -0.779750
  8           0        1.362557   -0.488055   -3.024442
  8           0       -1.358372    0.484392    3.021329
  8           0       -0.553799   -1.930526    1.416038
  8           0        0.593263    1.875472   -1.398464
  8           0        5.535314    2.315760    0.005328
  8           0       -5.527870   -2.364651   -0.007096
  8           0        2.291981    1.895706   -3.487233
  8           0       -2.289507   -1.883262    3.477300
  8           0        2.970471   -0.217806   -5.341140
  8           0       -2.992032    0.228090    5.321844
  8           0        3.216697    0.815138   -1.319516
  8           0       -3.233241   -0.832651    1.323887
  8           0        1.352261   -0.586477    0.012074
  8           0       -1.326465    0.486074    0.003742
  8           0        3.232511    0.802079    1.340045
  8           0       -3.234174   -0.833111   -1.330812
  8           0        3.920216   -1.365778   -0.003602
  8           0       -3.862474    1.377337   -0.010808
  8           0        2.350717    3.201042    0.021496
  8           0       -2.350112   -3.252302   -0.002487
  8           0        2.333845    1.868992    3.530618
  8           0       -2.279462   -1.874750   -3.481305
  8           0        3.839097   -1.575124    2.955979
  8           0       -3.818326    1.563154   -2.954053
  8           0        4.156569   -3.959779   -0.013484
  8           0       -4.214364    3.961801   -0.010021
  8           0        6.171463    0.186086   -1.286789
  8           0       -6.166464   -0.218154    1.262795
  8           0        6.855077    2.687387   -2.515508
  8           0       -6.860107   -2.695246    2.513176
  8           0        4.738632    0.987376   -3.408764
  8           0       -4.746966   -0.989036    3.407185
  8           0        4.065645    3.167413   -2.050789
  8           0       -4.071036   -3.182871    2.069114
  8           0        1.462869    4.394332    2.399531
  8           0       -1.526879   -4.422125   -2.499682
  8           0        0.626214    1.842455    1.464378
  8           0       -0.557932   -1.919730   -1.409511
  8           0        4.084805    3.147446    2.081336
  8           0       -4.065237   -3.181933   -2.080610
  8           0        6.875864    2.665939    2.521000
  8           0       -6.854640   -2.700399   -2.528004
  8           0        6.184278    0.177021    1.269520
  8           0       -6.172154   -0.219091   -1.280006
  8           0        5.825887   -2.476097    1.330181
  8           0       -5.836954    2.430949   -1.352227
  8           0        8.135121   -1.505114   -0.020848
  8           0       -8.142945    1.470691   -0.002701
  8           0        5.815596   -2.466039   -1.360425
  8           0       -5.825146    2.426038    1.344277
  8           0        4.172068   -4.396205   -2.835633
  8           0       -4.256012    4.401068    2.816825
  8           0        2.148567   -2.983966   -1.455021
  8           0       -2.160747    3.105568    1.465975
  8           0       -1.537619   -4.431002    2.493762
  8           0        1.450360    4.417555   -2.344191
  8           0        3.015390   -0.262002    5.355706
  8           0       -2.975009    0.228485   -5.328156
  8           0        4.773882    0.952298    3.416216
  8           0       -4.742140   -0.990695   -3.418442
  8           0        1.382408   -0.511834    3.054225
  8           0       -1.368508    0.501924   -3.004070
  8           0        2.158592   -2.995693    1.448985
  8           0       -2.174946    3.146725   -1.521876
  8           0        0.303576   -4.197789   -0.003036
  8           0       -0.183630    4.808285    0.018604
  8           0        4.192658   -4.415910    2.805677
  8           0       -4.287866    4.408502   -2.854032
  8           0        3.819393   -1.552958   -2.963562
  8           0       -3.803534    1.560278    2.931476
 15           0        2.882354   -0.095281    0.007931
 15           0       -2.868183    0.069169   -0.003745
 74           0        3.026751    0.043332   -3.615830
 74           0       -3.043066   -0.041623    3.597018
 74           0        3.944387   -3.077651    1.707302
 74           0       -3.940676    3.103602   -1.738302
 74           0        2.145754    2.852381    1.905815
 74           0       -2.136902   -2.908960   -1.886474
 74           0        5.479937    1.846888    1.875386
 74           0       -5.465833   -1.879256   -1.868057
 74           0        3.052889    0.017666    3.632807
 74           0       -3.042758   -0.037643   -3.603395
 74           0        2.134298    2.872740   -1.863415
 74           0       -2.140384   -2.914586    1.881563
 74           0        6.406802   -1.273156   -0.012464
 74           0       -6.410370    1.259054   -0.010504
 74           0        5.465709    1.863138   -1.862759
 74           0       -5.467592   -1.877255    1.856744
 74           0        3.932910   -3.066892   -1.724539
 74           0       -3.941748    3.089683    1.702172

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

-W P Fe 0
lanl2dz



