%mem=50GB
%chk=b3lypCo2Co2Fe2H2O_14_23.chk
#p scfcyc=1000 opt=(maxstep=2) guess=(read) freq optcyc=300 ub3lyp 
genECP scrf=(solvent=h2o,pcm) nosym

Fe4(H2O)2(PW9O34)2 Fe(III) high_spin Symm_C2h

-14 23
  26           0       -2.524342    0.838755    0.000000
  26           0        2.524342   -0.838755    0.000000
  27           0        0.000000    0.000000    1.579469
  27           0        0.000000    0.000000   -1.579469
   1           0        4.806290    0.558257    0.780594
   1           0       -4.806290   -0.558257   -0.780594
   1           0       -4.806290   -0.558257    0.780594
   1           0        4.806290    0.558257   -0.780594
   8           0       -0.389303    1.394412   -3.082067
   8           0        0.389303   -1.394412    3.082067
   8           0       -2.112313   -0.686017    1.430179
   8           0        2.112313    0.686017   -1.430179
   8           0        2.208293    5.531897    0.000000
   8           0       -2.208293   -5.531897    0.000000
   8           0        2.047587    2.377267   -3.609143
   8           0       -2.047587   -2.377267    3.609143
   8           0       -0.160378    3.097528   -5.286131
   8           0        0.160378   -3.097528    5.286131
   8           0        1.011172    3.376800   -1.590199
   8           0       -1.011172   -3.376800    1.590199
   8           0       -0.675232    1.168799    0.000000
   8           0        0.675232   -1.168799    0.000000
   8           0        1.011172    3.376800    1.590199
   8           0       -1.011172   -3.376800   -1.590199
   8           0       -1.629601    4.126008    0.000000
   8           0        1.629601   -4.126008    0.000000
   8           0        3.182691    2.626971    0.000000
   8           0       -3.182691   -2.626971    0.000000
   8           0        2.047587    2.377267    3.609143
   8           0       -2.047587   -2.377267   -3.609143
   8           0       -1.538745    3.833483    2.867968
   8           0        1.538745   -3.833483   -2.867968
   8           0       -4.135267    4.168886    0.000000
   8           0        4.135267   -4.168886    0.000000
   8           0        0.064736    6.124565   -1.294197
   8           0       -0.064736   -6.124565    1.294197
   8           0        2.538377    7.009238   -2.421025
   8           0       -2.538377   -7.009238    2.421025
   8           0        0.997937    4.930110   -3.538240
   8           0       -0.997937   -4.930110    3.538240
   8           0        3.298749    4.301948   -2.158139
   8           0       -3.298749   -4.301948    2.158139
   8           0        4.546208    1.742426    2.278773
   8           0       -4.546208   -1.742426   -2.278773
   8           0        2.112313    0.686017    1.430179
   8           0       -2.112313   -0.686017   -1.430179
   8           0        3.298749    4.301948    2.158139
   8           0       -3.298749   -4.301948   -2.158139
   8           0        2.538377    7.009238    2.421025
   8           0       -2.538377   -7.009238   -2.421025
   8           0        0.064736    6.124565    1.294197
   8           0       -0.064736   -6.124565   -1.294197
   8           0       -2.640508    5.927851    1.386557
   8           0        2.640508   -5.927851   -1.386557
   8           0       -1.533732    8.106326    0.000000
   8           0        1.533732   -8.106326    0.000000
   8           0       -2.640508    5.927851   -1.386557
   8           0        2.640508   -5.927851    1.386557
   8           0       -4.367409    4.217720   -2.821472
   8           0        4.367409   -4.217720    2.821472
   8           0       -3.087305    2.141814   -1.398371
   8           0        3.087305   -2.141814    1.398371
   8           0       -4.546208   -1.742426    2.278773
   8           0        4.546208    1.742426   -2.278773
   8           0       -0.160378    3.097528    5.286131
   8           0        0.160378   -3.097528   -5.286131
   8           0        0.997937    4.930110    3.538240
   8           0       -0.997937   -4.930110   -3.538240
   8           0       -0.389303    1.394412    3.082067
   8           0        0.389303   -1.394412   -3.082067
   8           0       -3.087305    2.141814    1.398371
   8           0        3.087305   -2.141814   -1.398371
   8           0       -4.725207    0.032630    0.000000
   8           0        4.725207   -0.032630    0.000000
   8           0       -4.367409    4.217720    2.821472
   8           0        4.367409   -4.217720   -2.821472
   8           0       -1.538745    3.833483   -2.867968
   8           0        1.538745   -3.833483    2.867968
  27           0       -0.039519    3.014878    0.000000
  27           0        0.039519   -3.014878    0.000000
  74           0        0.102803    3.050815   -3.523829
  74           0       -0.102803   -3.050815    3.523829
  74           0       -3.059976    3.958660    1.645817
  74           0        3.059976   -3.958660   -1.645817
  74           0        2.888386    2.301174    1.885037
  74           0       -2.888386   -2.301174   -1.885037
  74           0        1.809761    5.475872    1.900758
  74           0       -1.809761   -5.475872   -1.900758
  74           0        0.102803    3.050815    3.523829
  74           0       -0.102803   -3.050815   -3.523829
  74           0        2.888386    2.301174   -1.885037
  74           0       -2.888386   -2.301174    1.885037
  74           0       -1.351994    6.339762    0.000000
  74           0        1.351994   -6.339762    0.000000
  74           0        1.809761    5.475872   -1.900758
  74           0       -1.809761   -5.475872    1.900758
  74           0       -3.059976    3.958660   -1.645817
  74           0        3.059976   -3.958660    1.645817

-W -P -Co -Fe 0
lanl2dz
 ****
 9 10 11 12 21 22 45 46 61 62 69 70 71 72 73 74
6-31g(d,p)
****
-H 0
6-31g(d,p)
****
 13 14 15 16 17 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 47 48 49 50 51 52 53 54 55 56 57 58 59 60 63 64 65 66 67 68 75 76 77 78
6-31g
****

-W -P -Co -Fe 0
lanl2dz

