#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
   1.U        -6.605489   -0.169423    0.018867
   2.U         3.497106    5.757430    0.004929
   3.U         3.221551   -5.672556   -0.024764
   4.U        -1.633740    2.961597   -4.288020
   5.Nb       -1.640258   -2.779845   -4.257300
   6.Nb        1.989584   -3.370315    3.215951
   7.U         3.594665    0.041626    4.504183
   8.U        -1.673174    2.985419    4.275490
   9.Nb       -3.919579   -0.069758    3.165220
  10.Nb       -4.823439    1.601152   -5.921769
  11.Nb       -7.095007   -0.124772   -3.980064
  12.Nb       -4.864190    1.636341    5.918091
  13.Nb       -3.920367   -0.055285   -3.123434
  14.Nb       -7.086141   -0.188110    4.012242
  15.Nb        2.147156    3.491793   -3.201474
  16.Nb        3.662797    6.300475   -4.029033
  17.Nb       -4.750364   -1.825198    5.930473
  18.Nb        2.118403    3.505812    3.210966
  19.Nb        4.045622    3.503202   -6.036163
  20.U         3.615351    0.020932   -4.487451
  21.Nb        3.454040   -6.206379    3.995092
  22.Nb        1.960533   -3.386092   -3.241116
  23.Nb       -4.789840   -1.863403   -5.832469
  24.Nb       -8.148910    1.515178   -6.682867
  25.Nb        1.029654    5.146793   -5.936791
  26.Nb        0.975025    5.183438    5.925642
  27.Nb        3.990010    3.531999    6.060021
  28.Nb        3.875306   -3.462688    6.044978
  29.Nb       -8.073433   -1.910426    6.687505
  30.Nb        0.818898   -5.029091    5.884851
  31.Nb        3.629028    6.320726    4.034567
  32.Nb        2.569344    8.090623   -6.636254
  33.Nb       -5.901589   -0.128418    8.597484
  34.Nb        5.582070    6.475354   -6.746624
  35.Nb       -8.189377    1.496411    6.668039
  36.Nb       -5.881522   -0.209921   -8.554243
  37.Nb        2.291181   -8.019558    6.548281
  38.Nb        2.998545    5.384535   -8.655322
  39.Nb        3.391995   -6.224038   -4.043129
  40.Nb        3.879438   -3.464608   -6.057911
  41.Nb       -8.109203   -1.890913   -6.621090
  42.Nb        2.756216   -5.355748    8.616000
  43.Nb        2.922281    5.432677    8.659253
  44.Nb        5.337550   -6.474403    6.719075
  45.Nb        5.521986    6.508844    6.766868
  46.Nb        2.509596    8.128046    6.619772
  47.Nb        5.313624   -6.484319   -6.746028
  48.Nb        0.804681   -4.985980   -5.956333
  49.Nb        2.245483   -7.988651   -6.637913
  50.Nb        2.771221   -5.309335   -8.667420
  51.O        -5.458299    1.217150   -3.947875
  52.O        -3.405602   -3.028384    5.541690
  53.O         4.564798    8.190689   -6.895675
  54.O         5.157991   -0.029732   -3.445618
  55.O         2.155955   -7.250174    8.397436
  56.O        -9.166145   -0.238753    6.891945
  57.O        -5.470688   -0.096693   10.352942
  58.O         3.853034   -4.131828    4.050949
  59.O         2.571189    4.079992   -1.493782
  60.H        -1.455117   -5.036239   -2.998240
  61.O         4.671824   -5.938629   -8.563847
  62.O         2.951542    8.021121   -4.621955
  63.O         3.995826    4.238046    4.092024
  64.O         3.822940   -4.157571   -4.072918
  65.O        -4.645883    1.307239    7.817949
  66.O         1.887605   -3.323987    5.542085
  67.O         2.325249   -3.966185   -1.521422
  68.O        -5.450961   -1.417843   -3.909431
  69.O         0.276991    3.127462   -3.117503
  70.O         4.661690   -5.961673    8.534747
  71.O         2.815944    1.695777   -3.241941
  72.O         4.505544   -1.717097   -5.780943
  73.O         0.972901   -4.727397   -7.887123
  74.O         4.244713   -8.163278   -6.885036
  75.O        -9.260601   -3.238719    6.997613
  76.O         2.695505   -1.621079   -3.256040
  77.O        -4.667605   -0.143272    1.481367
  78.O        -3.614616    2.993337    5.553368
  79.O         2.425135    7.293594   -8.470870
  80.O         4.032438    4.218637   -4.071364
  81.O         1.529656   -5.349687    3.938054
  82.O        -4.551097   -1.457507    7.841632
  83.O         4.285798   -8.167813    6.823522
  84.O        -9.160822   -0.204089   -6.871962
  85.O         2.624733   -7.926422   -4.626552
  86.O         0.572328   -6.937322   -6.186009
  87.O         1.479729   -5.347142   -4.001253
  88.O        -3.557305    2.946698   -5.585129
  89.O        -7.400818   -0.180869    2.216752
  90.O        -6.466328    2.610085   -6.227168
  91.O         1.723726    5.482664   -3.977985
  92.O        -8.303097    1.205170    4.653482
  93.O        -5.412763   -1.445931    3.983521
  94.O         2.126677    0.060897    5.607719
  95.O         3.226100    5.802848    6.256027
  96.O         3.590099    3.552941   -7.929073
  97.O        -0.897557   -4.490352    5.440102
  98.O         7.012047   -7.023327   -7.064996
  99.O         4.504057    8.224737    6.897712
 100.O         7.233392    6.983300    7.108637
 101.O        -6.343598   -2.924591    6.236957
 102.O        -4.563701   -1.554845   -7.747256
 103.O        -7.404773   -0.094641   -2.185980
 104.O        -8.212586   -1.646223    4.665510
 105.O         0.952996   -4.785703    7.814217
 106.O         2.353140    7.342545    8.458080
 107.O         5.531291   -4.453784    6.343187
 108.O        -4.668707   -0.107848   -1.438020
 109.O         2.913757    8.047594    4.609080
 110.O        -9.383961    2.790243   -7.026232
 111.O        -9.456767    2.752875    6.968921
 112.O         3.561113   -6.404007   -2.234967
 113.O        -8.250037   -1.573012   -4.608021
 114.O         2.045464    3.418564   -5.542399
 115.O         2.014334    9.793534   -6.883028
 116.O        -7.318922    1.186454   -8.477565
 117.O         3.846317    6.491995   -2.222205
 118.O        -6.598605   -2.023021   -0.012376
 119.O         4.869494   -4.820205   -0.042636
 120.O        -6.529326    2.621745    6.186558
 121.O        -0.960634    1.742133    5.419900
 122.O        -6.669605    1.683940    0.045797
 123.O         0.608314   -6.979121    6.081236
 124.O         5.528838   -4.471054   -6.341561
 125.O         3.516949    3.596018    7.948917
 126.O        -3.793590   -0.099544   -5.422986
 127.O        -6.428006   -0.144152    6.218075
 128.O         4.531281    1.757334    5.793145
 129.O         3.056819   -5.692121   -6.262577
 130.H        -3.298206   -3.822075    2.766729
 131.O        -0.781144    4.693039    5.557538
 132.O         1.178535    4.869057   -7.854987
 133.O         3.073782   -5.704862    6.212696
 134.O         1.701391   -9.714785    6.760416
 135.O        -2.659387   -1.551937   -3.082503
 136.O        -5.481417    1.190358    3.954622
 137.O        -3.791180   -0.050330    5.469152
 138.O        -2.612138   -1.527596    3.154390
 139.O         1.109236    4.912856    7.844766
 140.O         4.833957    5.996431    8.582956
 141.O         2.692009   -7.922417    4.544654
 142.H        -9.255652    0.620122    0.002418
 143.O         3.401595   -3.525731    7.931741
 144.O         2.153710   -7.201522   -8.482841
 145.O        -0.902831   -4.412867   -5.571658
 146.O         3.281948    5.769170   -6.251776
 147.O         1.995170    3.448209    5.549395
 148.O        -2.677531    1.383489   -3.034588
 149.O         3.623793   -6.373953    2.187037
 150.O         2.795597    1.714240    3.261003
 151.O        -6.418958   -0.159358   -6.180457
 152.O         4.910292    5.949678   -8.563725
 153.O        -2.702848    1.390455    3.042662
 154.O        -7.364673    1.241231    8.475102
 155.O         2.564496    4.084284    1.502490
 156.O         1.639915   -9.675879   -6.883233
 157.O        -4.598298    1.216214   -7.810397
 158.O         2.714446   -1.607280    3.246278
 159.O         0.087029   -2.944356    3.205276
 160.O        -8.277829    1.278706   -4.662181
 161.O         0.250555    3.140389    3.121234
 162.O        -0.911175    1.710426   -5.412399
 163.O         1.690156    5.502651    3.971597
 164.O        -7.291051   -1.627430   -8.428271
 165.O         0.856066    7.095887   -6.153125
 166.O         2.507684   -5.044931   10.378252
 167.O        -2.607260   -4.363730    3.198745
 168.O         2.556902   -4.974025  -10.431344
 169.O        -9.318479   -3.204453   -6.904404
 170.O        -1.039581   -1.667837   -5.496805
 171.O         5.418383    6.681299    4.736666
 172.O         5.457109    6.659067   -4.718122
 173.O         4.589232    1.731721   -5.754610
 174.O         2.756800    5.046641  -10.413902
 175.O         2.168027    0.060528   -5.617909
 176.O         7.037390   -6.992862    7.056014
 177.O         1.908024    6.712950   -0.000631
 178.O         2.663256    5.105270   10.417650
 179.O         3.438841   -3.498015   -7.951704
 180.O         5.233814   -6.617803    4.678468
 181.O         5.665397    4.487060    6.379155
 182.O         5.101478    4.826296    0.004722
 183.O         1.956269    9.834071    6.847774
 184.O         0.800239    7.131963    6.131499
 185.O        -1.003140   -1.680616    5.590476
 186.O         5.178371   -6.651583   -4.709821
 187.O         5.722536    4.455913   -6.342672
 188.O        -2.297691   -4.563545   -3.142687
 189.O         1.592511   -6.549699    0.007417
 190.O         7.294691    6.951573   -7.076161
 191.O         3.841698    6.495369    2.230406
 192.O        -2.408657    4.283306   -3.208348
 193.O         2.339538   -3.943165    1.491642
 194.O         4.472049   -1.702169    5.799498
 195.O         1.890461   -3.298924   -5.574046
 196.O         5.163546    0.009682    3.478932
 197.O        -7.282485   -1.573577    8.497574
 198.O        -0.729409    4.654716   -5.583663
 199.O        -3.486200   -3.108367   -5.355210
 200.O        -2.436512    4.290724    3.172909
 201.O         0.064845   -2.963043   -3.200546
 202.O        -6.398950   -2.931763   -6.120656
 203.O        -5.437985   -0.238579  -10.305584
 204.Nb       -1.571322   -2.768188    4.305448
 205.O         4.701006    7.711369   -0.001398
 206.H         5.648169    7.479984   -0.037690
 207.O         4.312801   -7.692992   -0.024484
 208.H         3.638957   -8.398647   -0.004702
 209.O        -8.905455   -0.290749    0.012469
END

SOLVATION
    Surf Esurf
    Solvent name=Water cav0=0.0 cav1=0.0067639
    Charged method=CONJ
    C-Mat POT
    SCF VAR ALL
    CSMRSP
END

CHARGE -39.0

BASIS
type TZP
core Small
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA

GEOMETRY
END

NOPRINT LOGFILE

eor
