%mem=50GB
%chk=Fe4OO_7_22fix.chk
#p nosymm scfcyc=600 opt freq ub3lyp 
genECP scrf=(solvent=h2o,pcm)   

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

-7 22
  26           0        0.0    0.1   -1.7
  26           0       -0.0   -0.0    1.8
  26           0        0.8    2.7   -0.0
  26           0       -0.8   -2.6   -0.0
   1           0        0.2   -4.8   -0.9
   1           0        0.3   -4.9    0.6
   8           0        1.4    0.4    3.1
   8           0       -1.3   -0.3   -3.0
   8           0       -0.6    1.9   -1.3
   8           0        0.5   -2.0    1.3
   8           0        5.4   -2.3   -0.1
   8           0       -5.6    2.2    0.0
   8           0        2.3   -2.0    3.4
   8           0       -2.3    2.0   -3.4
   8           0        3.0   -0.0    5.3
   8           0       -2.9   -0.0   -5.3
   8           0        3.1   -0.8    1.2
   8           0       -3.2    0.8   -1.2
   8           0        1.3    0.5    0.0
   8           0       -1.3   -0.4    0.0
   8           0        3.2   -0.7   -1.3
   8           0       -3.2    0.8    1.3
   8           0        3.8    1.3    0.0
   8           0       -3.8   -1.3   -0.0
   8           0        2.3   -3.2   -0.1
   8           0       -2.4    3.2    0.0
   8           0        2.2   -1.7   -3.5
   8           0       -2.4    1.8    3.5
   8           0        3.8    1.6   -2.8
   8           0       -3.8   -1.6    2.9
   8           0        4.2    3.9    0.1
   8           0       -4.0   -3.9   -0.1
   8           0        6.1   -0.3    1.2
   8           0       -6.1    0.1   -1.3
   8           0        6.8   -2.8    2.3
   8           0       -6.8    2.6   -2.5
   8           0        4.7   -1.1    3.3
   8           0       -4.7    1.0   -3.4
   8           0        4.0   -3.3    1.9
   8           0       -4.1    3.2   -1.9
   8           0        1.3   -4.3   -2.4
   8           0       -1.7    4.4    2.6
   8           0        0.5   -1.8   -1.4
   8           0       -0.6    1.9    1.5
   8           0        3.9   -3.1   -2.2
   8           0       -4.2    3.0    2.1
   8           0        6.7   -2.7   -2.6
   8           0       -6.9    2.5    2.5
   8           0        6.2   -0.2   -1.3
   8           0       -6.2    0.0    1.2
   8           0        5.8    2.4   -1.2
   8           0       -5.8   -2.5    1.2
   8           0        8.2    1.2   -0.0
   8           0       -8.1   -1.5   -0.1
   8           0        5.9    2.2    1.4
   8           0       -5.7   -2.4   -1.4
   8           0        4.4    4.2    2.9
   8           0       -4.0   -4.3   -2.9
   8           0        2.2    2.9    1.5
   8           0       -2.0   -2.9   -1.4
   8           0       -1.5    4.5   -2.3
   8           0        1.4   -4.5    2.1
   8           0        2.9    0.4   -5.2
   8           0       -3.1   -0.3    5.3
   8           0        4.7   -0.9   -3.4
   8           0       -4.8    0.8    3.3
   8           0        1.3    0.6   -2.9
   8           0       -1.4   -0.5    3.1
   8           0        2.2    3.2   -1.4
   8           0       -2.1   -3.0    1.3
   8           0        0.4    5.2    0.0
   8           0       -0.2   -4.6   -0.1
   8           0        4.4    4.4   -2.6
   8           0       -4.1   -4.4    2.6
   8           0        3.8    1.4    2.9
   8           0       -3.7   -1.4   -2.9
  15           0        2.8    0.0    0.0
  15           0       -2.8   -0.0    0.0
  74           0        3.0   -0.1    3.6
  74           0       -3.0    0.1   -3.6
  74           0        4.0    3.1   -1.5
  74           0       -3.9   -3.0    1.6
  74           0        2.0   -2.8   -1.9
  74           0       -2.2    2.8    1.9
  74           0        5.4   -1.9   -1.9
  74           0       -5.5    1.7    1.9
  74           0        3.0    0.1   -3.5
  74           0       -3.0   -0.0    3.6
  74           0        2.1   -2.9    1.7
  74           0       -2.1    2.9   -1.7
  74           0        6.4    1.1   -0.0
  74           0       -6.4   -1.3   -0.1
  74           0        5.4   -2.0    1.8
  74           0       -5.5    1.8   -1.8
  74           0        4.1    2.9    1.8
  74           0       -3.8   -3.0   -1.8
   8           0        1.3    5.0    0.9

-W P Fe 0
lanl2dz
 ****
7 8 9 10 19 20 43 44 59 60 67 68 69 70 71 72 97
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




