%mem=120GB
%nproc=20
%chk=Co3WCo2O_12_25new.chk
#p scfcyc=1000 optcyc=300 opt freq b3lyp  
genECP scrf=(solvent=h2o,pcm)   

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

-12 25
 26           0        0.055037    0.035795    1.639894
 26           0       -0.007598   -0.082900   -1.574774
 27           0        0.793206    2.618356   -0.089927
 27           0       -0.757812   -2.608210    0.097529
  1           0       -0.454864    4.819291   -0.948953
  1           0       -0.450971    4.875133    0.621246
  8           0        1.343073    0.264900   -2.924533
  8           0       -1.360118   -0.309717    2.999657
  8           0       -0.652797    1.988002    1.414789
  8           0        0.620467   -2.062662   -1.320079
  8           0        5.528745   -2.332876    0.066574
  8           0       -5.495457    2.280615   -0.058155
  8           0        2.277921   -2.135273   -3.452502
  8           0       -2.328180    2.102390    3.537840
  8           0        2.894998   -0.009026   -5.262188
  8           0       -2.972125   -0.062518    5.298652
  8           0        3.332134   -1.090244   -1.421200
  8           0       -3.285868    1.007019    1.480904
  8           0        1.147258    0.574992   -0.003680
  8           0       -1.155072   -0.719830    0.058251
  8           0        3.376175   -0.957643    1.504078
  8           0       -3.387436    0.886006   -1.518062
  8           0        4.003994    1.575726   -0.080608
  8           0       -4.101511   -1.515780   -0.003687
  8           0        2.458777   -3.308260    0.156730
  8           0       -2.475814    3.199312   -0.086393
  8           0        2.393986   -1.816426    3.662158
  8           0       -2.351077    1.860618   -3.624403
  8           0        3.857723    1.640007    2.781431
  8           0       -3.908091   -1.610652   -2.881575
  8           0        4.229560    4.067617   -0.201491
  8           0       -4.192049   -4.040447    0.123639
  8           0        6.099666   -0.218643   -1.317704
  8           0       -6.117544    0.181065    1.290422
  8           0        6.874980   -2.730551   -2.418877
  8           0       -6.898620    2.692769    2.397265
  8           0        4.770154   -1.171956   -3.479048
  8           0       -4.817368    1.113449    3.480558
  8           0        4.156240   -3.387924   -2.004090
  8           0       -4.161033    3.324185    2.039686
  8           0        1.681207   -4.364931    2.698598
  8           0       -1.544373    4.373865   -2.444275
  8           0        0.680627   -1.924014    1.573422
  8           0       -0.698385    1.858445   -1.491823
  8           0        4.216321   -3.192743    2.264816
  8           0       -4.170672    3.194985   -2.214285
  8           0        6.942476   -2.509448    2.541578
  8           0       -6.909206    2.565464   -2.526455
  8           0        6.136793   -0.107493    1.235314
  8           0       -6.178941    0.107517   -1.287356
  8           0        5.946790    2.580666    1.216944
  8           0       -5.962478   -2.596019   -1.279967
  8           0        8.137364    1.423276   -0.135398
  8           0       -8.141188   -1.454388    0.094368
  8           0        5.909157    2.455685   -1.524836
  8           0       -5.905157   -2.497808    1.466579
  8           0        4.263130    4.209652   -3.051447
  8           0       -4.181840   -4.250750    2.955066
  8           0        2.143933    3.079016   -1.610154
  8           0       -2.164950   -2.925489    1.506736
  8           0       -1.545032    4.545666    2.174731
  8           0        1.629118   -4.597667   -2.248243
  8           0        3.044526    0.466875    5.244602
  8           0       -2.982857   -0.375067   -5.271165
  8           0        4.873599   -0.848848    3.515429
  8           0       -4.854898    0.909727   -3.535289
  8           0        1.413559    0.519077    2.942484
  8           0       -1.426906   -0.527118   -2.916259
  8           0        2.183960    3.216489    1.340160
  8           0       -2.197293   -3.039076   -1.389363
  8           0        0.122822    4.731472   -0.160835
  8           0       -0.342405   -4.169957    0.146001
  8           0        4.338509    4.465507    2.623874
  8           0       -4.260403   -4.441380   -2.691315
  8           0        3.789324    1.379503   -2.940284
  8           0       -3.836693   -1.415562    2.940249
 27           0        2.960879    0.048632   -0.004475
 27           0       -2.948553   -0.071300    0.017455
 74           0        2.995675   -0.259018   -3.516942
 74           0       -3.018812    0.195739    3.549819
 74           0        3.960220    3.137972    1.514408
 74           0       -3.969940   -3.085369   -1.587798
 74           0        2.259945   -2.838884    2.027082
 74           0       -2.238855    2.808358   -1.961632
 74           0        5.469645   -1.763394    1.917209
 74           0       -5.455308    1.767729   -1.923206
 74           0        3.090625    0.054973    3.527954
 74           0       -3.061331   -0.029096   -3.538222
 74           0        2.217635   -3.015860   -1.739139
 74           0       -2.207825    2.932217    1.812063
 74           0        6.377961    1.311448   -0.105064
 74           0       -6.382736   -1.310633    0.047599
 74           0        5.421715   -1.928615   -1.819501
 74           0       -5.433717    1.889030    1.836895
 74           0        3.917078    2.988903   -1.816635
 74           0       -3.948160   -2.978723    1.749520

-W -P -Co -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 -Co -Fe 0
lanl2dz



