%mem=50GB
#p scfcyc=1000 optcyc=300 nosym opt=(maxstep=3) freq ub3lyp
genECP scrf=(solvent=h2o,pcm)   

Co4(H2O)(O)(PW9O34)2

-10 11
  27           0        0.03   -0.03    1.718043
  27           0        0.04   -0.02   -1.715301
  27           0        0.76   -2.59   -0.005017
  27           0       -0.78    2.62    0.006182
   1           0        0.59    5.13    0.781019
   1           0        0.59    5.14   -0.760737
   8           0        1.36   -0.43   -3.126748
   8           0       -1.38    0.51    3.060352
   8           0       -0.55   -2.01    1.335097
   8           0        0.58    2.12   -1.402276
   8           0        5.55    2.29    0.004488
   8           0       -5.43   -2.36   -0.004945
   8           0        2.33    1.99   -3.480481
   8           0       -2.28   -1.92    3.447563
   8           0        3.01   -0.15   -5.329228
   8           0       -2.99    0.17    5.290629
   8           0        3.31    0.62   -1.296068
   8           0       -3.25   -0.82    1.283527
   8           0        1.35   -0.59    0.000186
   8           0       -1.36    0.52    0.000834
   8           0        3.30    0.62    1.308760
   8           0       -3.24   -0.81   -1.293995
   8           0        3.77   -1.54    0.000798
   8           0       -3.90    1.30   -0.000832
   8           0        2.47    3.32    0.006346
   8           0       -2.40   -3.35   -0.006809
   8           0        2.32    1.97    3.486424
   8           0       -2.28   -1.90   -3.454866
   8           0        3.74   -1.55    2.944332
   8           0       -3.87    1.52   -2.936585
   8           0        4.05   -3.95   -0.008868
   8           0       -4.22    3.90    0.008729
   8           0        6.14    0.15   -1.283973
   8           0       -6.13   -0.23    1.282879
   8           0        6.86    2.62   -2.486803
   8           0       -6.82   -2.72    2.477743
   8           0        4.75    0.99   -3.406770
   8           0       -4.75   -1.04    3.397934
   8           0        4.15    3.19   -2.054367
   8           0       -4.06   -3.21    2.049236
   8           0        1.61    4.54    2.358174
   8           0       -1.57   -4.44   -2.518306
   8           0        0.58    2.11    1.406838
   8           0       -0.55   -2.01   -1.343691
   8           0        4.15    3.19    2.067134
   8           0       -4.06   -3.21   -2.062877
   8           0        6.86    2.61    2.497511
   8           0       -6.82   -2.71   -2.489540
   8           0        6.14    0.15    1.283903
   8           0       -6.13   -0.22   -1.283788
   8           0        5.73   -2.49    1.334361
   8           0       -5.85    2.39   -1.330212
   8           0        8.02   -1.55   -0.003829
   8           0       -8.13    1.39    0.002786
   8           0        5.73   -2.48   -1.346072
   8           0       -5.86    2.38    1.340767
   8           0        4.05   -4.34   -2.794008
   8           0       -4.29    4.31    2.803688
   8           0        2.05   -2.95   -1.389429
   8           0       -2.16    3.04    1.484772
   8           0       -1.57   -4.45    2.500756
   8           0        1.61    4.55   -2.340537
   8           0        3.01   -0.17    5.327408
   8           0       -2.99    0.19   -5.288095
   8           0        4.75    0.97    3.410009
   8           0       -4.75   -1.02   -3.401951
   8           0        1.35   -0.44    3.124802
   8           0       -1.38    0.53   -3.054743
   8           0        2.05   -2.96    1.376793
   8           0       -2.16    3.05   -1.470477
   8           0        0.26   -4.27   -0.007008
   8           0       -0.00    5.07    0.009793
   8           0        4.05   -4.35    2.774787
   8           0       -4.29    4.32   -2.784538
   8           0        3.74   -1.54   -2.951887
   8           0       -3.87    1.51    2.944115
  15           0        2.90   -0.21    0.003246
  15           0       -2.89    0.05   -0.002533
  74           0        3.01    0.08   -3.617611
  74           0       -2.98   -0.06    3.574372
  74           0        3.84   -3.03    1.684328
  74           0       -3.95    3.02   -1.698900
  74           0        2.14    2.95    1.870961
  74           0       -2.10   -2.93   -1.872376
  74           0        5.45    1.85    1.874725
  74           0       -5.43   -1.89   -1.873285
  74           0        3.01    0.07    3.616939
  74           0       -2.98   -0.04   -3.573007
  74           0        2.14    2.96   -1.860736
  74           0       -2.10   -2.94    1.860478
  74           0        6.32   -1.27   -0.003251
  74           0       -6.41    1.21    0.002660
  74           0        5.45    1.86   -1.867669
  74           0       -5.43   -1.90    1.865378
  74           0        3.84   -3.03   -1.697789
  74           0       -3.95    3.01    1.712666

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

-W P Co 0
lanl2dz



