%mem=20GB
%chk=vco4_s2.chk
#p scfcyc=1000 optcyc=300 opt ub3lyp guess=read nosymm  
genECP pop=(regular,nbo) scrf=(solvent=h2o,pcm)   

Co4(H2O)(O)(VW9O34)2

-10 11
Co    -0.020609    -0.002040     1.713628
Co    -0.020609    -0.002040    -1.713628
Co    -2.582623    -0.759444     0.000000
Co     2.701645     0.789298     0.000000
 H     4.948390    -0.412562     0.782797
 H     4.948390    -0.412562    -0.782797
 O    -0.424528    -1.392077    -3.119924
 O     0.510483     1.393195     3.068998
 O    -2.046728     0.551527     1.365103
 O     2.043145    -0.657265    -1.454318
 O     2.252744    -5.618670     0.000000
 O    -2.349803     5.524209     0.000000
 O     1.972780    -2.397338    -3.537916
 O    -1.918035     2.272894     3.473157
 O    -0.206669    -3.034951    -5.378072
 O     0.215571     3.005977     5.337600
 O     0.865317    -3.247217    -1.380625
 O    -0.862517     3.225943     1.371564
 O    -0.584329    -1.266286     0.000000
 O     0.596264     1.256598     0.000000
 O     0.865317    -3.247217     1.380625
 O    -0.862517     3.225943    -1.371564
 O    -1.394695    -3.951300     0.000000
 O     1.421224     3.942452     0.000000
 O     3.250014    -2.491903     0.000000
 O    -3.292425     2.434386     0.000000
 O     1.972780    -2.397338     3.537916
 O    -1.918035     2.272894    -3.473157
 O    -1.558335    -3.805531     2.951791
 O     1.557601     3.859357    -2.935857
 O    -3.984666    -4.072887     0.000000
 O     3.982785     4.268546     0.000000
 O     0.097799    -6.179336    -1.281644
 O    -0.213666     6.172137     1.278441
 O     2.587081    -6.972375    -2.506791
 O    -2.704254     6.877620     2.511567
 O     0.951083    -4.824252    -3.423064
 O    -1.011581     4.762272     3.419246
 O     3.174050    -4.205882    -2.072661
 O    -3.216608     4.098999     2.084677
 O     4.525448    -1.611988     2.347634
 O    -4.494184     1.572211    -2.480173
 O     2.043145    -0.657265     1.454318
 O    -2.046728     0.551527    -1.365103
 O     3.174050    -4.205882     2.072661
 O    -3.216608     4.098999    -2.084677
 O     2.587081    -6.972375     2.506791
 O    -2.704254     6.877620    -2.511567
 O     0.097799    -6.179336     1.281644
 O    -0.213666     6.172137    -1.278441
 O    -2.556103    -5.771809     1.352441
 O     2.444368     5.890888    -1.350512
 O    -1.620578    -8.098507     0.000000
 O     1.422933     8.175732     0.000000
 O    -2.556103    -5.771809    -1.352441
 O     2.444368     5.890888     1.350512
 O    -4.404630    -4.026847    -2.823888
 O     4.398158     4.309774     2.842156
 O    -2.943063    -2.073625    -1.384871
 O     3.139167     2.211045     1.466953
 O    -4.494184     1.572211     2.480173
 O     4.525448    -1.611988    -2.347634
 O    -0.206669    -3.034951     5.378072
 O     0.215571     3.005977    -5.337600
 O     0.951083    -4.824252     3.423064
 O    -1.011581     4.762272    -3.419246
 O    -0.424528    -1.392077     3.119924
 O     0.510483     1.393195    -3.068998
 O    -2.943063    -2.073625     1.384871
 O     3.139167     2.211045    -1.466953
 O    -4.282178    -0.307041     0.000000
 O     4.782886     0.150601     0.000000
 O    -4.404630    -4.026847     2.823888
 O     4.398158     4.309774    -2.842156
 O    -1.558335    -3.805531    -2.951791
 O     1.557601     3.859357     2.935857
 V    -0.066890    -2.890323     0.000000
 V     0.087436     2.877634     0.000000
 W     0.066394    -3.029211    -3.642683
 W    -0.034822     3.012607     3.597249
 W    -3.059189    -3.850574     1.708400
 W     3.087750     3.980980    -1.717600
 W     2.926961    -2.210166     1.888313
 W    -2.950562     2.135899    -1.875932
 W     1.818996    -5.528119     1.882473
 W    -1.890444     5.462025    -1.877959
 W     0.066394    -3.029211     3.642683
 W    -0.034822     3.012607    -3.597249
 W     2.926961    -2.210166    -1.888313
 W    -2.950562     2.135899     1.875932
 W    -1.347441    -6.368560     0.000000
 W     1.244169     6.432491     0.000000
 W     1.818996    -5.528119    -1.882473
 W    -1.890444     5.462025     1.877959
 W    -3.059189    -3.850574    -1.708400
 W     3.087750     3.980980     1.717600

-W V Co 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 V Co 0
lanl2dz



