%mem=120GB
%nproc=20
%chk=Fe4O_8_19.chk
#p nosymm scfcyc=1000 optcyc=300 opt freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

Fe4(H2O)(O·)(PW9O34)2 Fe(III) high 

-8 19
 26           0        0.009141   -0.052802    1.841146
 26           0        0.009179   -0.044809   -1.841342
 26           0        0.816181   -2.686522   -0.005353
 26           0       -0.848967    2.612793    0.005403
  1           0        0.311971    4.884503    0.802818
  1           0        0.311677    4.887594   -0.783109
  8           0        1.371151   -0.515862   -3.037382
  8           0       -1.345632    0.465906    3.027603
  8           0       -0.570575   -1.941438    1.405742
  8           0        0.557679    1.864855   -1.384906
  8           0        5.491843    2.350077    0.005082
  8           0       -5.533099   -2.299688   -0.005258
  8           0        2.255757    1.881402   -3.488378
  8           0       -2.294739   -1.904109    3.482083
  8           0        2.983787   -0.219466   -5.350858
  8           0       -2.961163    0.207070    5.341569
  8           0        3.194245    0.820307   -1.327989
  8           0       -3.220651   -0.845200    1.327411
  8           0        1.335589   -0.590785   -0.001023
  8           0       -1.334540    0.502694    0.000966
  8           0        3.194260    0.814081    1.332277
  8           0       -3.220733   -0.839666   -1.331359
  8           0        3.910111   -1.350647   -0.002875
  8           0       -3.872681    1.351723    0.002633
  8           0        2.318346    3.189579    0.006872
  8           0       -2.368108   -3.265083   -0.007203
  8           0        2.255758    1.867034    3.496657
  8           0       -2.294158   -1.888961   -3.490628
  8           0        3.830522   -1.558724    2.960584
  8           0       -3.764993    1.568275   -2.935220
  8           0        4.165442   -3.943929   -0.007760
  8           0       -4.078054    3.947279    0.008238
  8           0        6.151624    0.219326   -1.276138
  8           0       -6.147136   -0.161646    1.279659
  8           0        6.830818    2.717633   -2.508713
  8           0       -6.868985   -2.655114    2.511625
  8           0        4.722447    1.009407   -3.410967
  8           0       -4.739068   -0.971628    3.409905
  8           0        4.028754    3.180370   -2.062156
  8           0       -4.088448   -3.172982    2.067919
  8           0        1.395999    4.395861    2.353525
  8           0       -1.551326   -4.437205   -2.498570
  8           0        0.557797    1.858614    1.393469
  8           0       -0.570547   -1.935153   -1.413986
  8           0        4.028699    3.171952    2.075865
  8           0       -4.088057   -3.163887   -2.082102
  8           0        6.830743    2.707378    2.520370
  8           0       -6.868644   -2.643971   -2.523797
  8           0        6.151665    0.214189    1.277682
  8           0       -6.146967   -0.156085   -1.281018
  8           0        5.817748   -2.444989    1.340661
  8           0       -5.757030    2.492845   -1.337231
  8           0        8.123840   -1.461433   -0.002631
  8           0       -8.086607    1.537941    0.002922
  8           0        5.817715   -2.439434   -1.349961
  8           0       -5.757112    2.487089    1.347360
  8           0        4.189671   -4.389937   -2.827103
  8           0       -4.112827    4.398734    2.818347
  8           0        2.155401   -2.980261   -1.458328
  8           0       -2.076630    2.986141    1.421245
  8           0       -1.552040   -4.448125    2.479212
  8           0        1.396294    4.405631   -2.334943
  8           0        2.983322   -0.241108    5.350449
  8           0       -2.960400    0.229931   -5.341178
  8           0        4.722317    0.995285    3.415539
  8           0       -4.738511   -0.956790   -3.414559
  8           0        1.370971   -0.528502    3.035626
  8           0       -1.345086    0.479348   -3.026205
  8           0        2.155446   -2.986399    1.446892
  8           0       -2.076639    2.991960   -1.408783
  8           0        0.309771   -4.210634   -0.008597
  8           0       -0.216591    4.653019    0.009504
  8           0        4.189841   -4.401482    2.809912
  8           0       -4.112745    4.410698   -2.800053
  8           0        3.830598   -1.546502   -2.966165
  8           0       -3.765291    1.555635    2.941473
 15           0        2.865394   -0.089019    0.000032
 15           0       -2.874056    0.049967   -0.000121
 74           0        3.036497    0.038290   -3.627659
 74           0       -3.013945   -0.067375    3.621351
 74           0        3.941979   -3.067503    1.710379
 74           0       -3.898785    3.065799   -1.712685
 74           0        2.114023    2.861512    1.891609
 74           0       -2.148660   -2.921661   -1.887754
 74           0        5.446650    1.878489    1.869718
 74           0       -5.464977   -1.847561   -1.874513
 74           0        3.036289    0.023398    3.628285
 74           0       -3.013309   -0.051672   -3.622114
 74           0        2.114131    2.869332   -1.879283
 74           0       -2.149066   -2.929912    1.874832
 74           0        6.395869   -1.245559   -0.002155
 74           0       -6.366377    1.277226    0.002475
 74           0        5.446774    1.886022   -1.861419
 74           0       -5.465332   -1.855745    1.865924
 74           0        3.941993   -3.060391   -1.722186
 74           0       -3.898796    3.058454    1.725310

-W P Fe 0
lanl2dz
 ****
7 8 9 10 19 20 43 44 59 60 67 68 69 70 71 72
6-31g(d,p)
****
-H 0
6-31g(d,p)
****
11 12 13 14 15 16 17 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 45 46 47 48 49 50 51 52 53 54 55 56 57 58 61 62 63 64 65 66 73 74 75 76
6-31g
****

-W P Fe 0
lanl2dz




