#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
   1.U        -6.619195    0.096122    0.060403
   2.U         3.421302    5.514879   -0.032566
   3.U         3.469656   -5.570588   -0.011374
   4.Nb       -1.532335    2.720002   -4.250578
   5.U        -1.621913   -3.002231   -4.260108
   6.Nb        1.986096   -3.496652    3.214639
   7.U         3.572693   -0.057851    4.515822
   8.U        -1.770397    3.071175    4.362566
   9.Nb       -4.055807    0.019479    3.281151
  10.Nb       -4.737654    1.793365   -5.882526
  11.Nb       -7.074396    0.178219   -3.948814
  12.Nb       -5.022532    1.773446    5.997458
  13.Nb       -3.903021    0.040975   -3.115495
  14.Nb       -7.243259    0.034299    4.059143
  15.Nb        2.050609    3.276076   -3.296655
  16.Nb        3.504971    6.105255   -4.061949
  17.Nb       -5.011455   -1.687697    6.032721
  18.Nb        2.018291    3.400983    3.234041
  19.Nb        3.858333    3.345236   -6.139760
  20.Nb        3.403444   -0.007881   -4.625655
  21.Nb        3.484580   -6.317833    3.967557
  22.Nb        2.201636   -3.335095   -3.276123
  23.Nb       -4.863456   -1.679092   -5.835956
  24.Nb       -8.066637    1.873176   -6.638685
  25.Nb        0.826791    4.965590   -5.915339
  26.Nb        0.989534    5.190742    5.930484
  27.Nb        3.966201    3.483858    6.040167
  28.Nb        3.950305   -3.579479    6.023768
  29.Nb       -8.348231   -1.661317    6.716509
  30.Nb        0.907219   -5.165595    5.975834
  31.Nb        3.630325    6.212257    3.952472
  32.Nb        2.309065    7.926411   -6.595287
  33.Nb       -6.150139    0.058308    8.664915
  34.Nb        5.330293    6.344974   -6.835430
  35.Nb       -8.359853    1.741873    6.700646
  36.Nb       -5.892871    0.060764   -8.525970
  37.Nb        2.417210   -8.145930    6.562700
  38.Nb        2.704419    5.256501   -8.686153
  39.Nb        3.870728   -6.049492   -4.027408
  40.Nb        4.048087   -3.300082   -6.138091
  41.Nb       -8.185915   -1.532640   -6.588756
  42.Nb        2.936760   -5.491519    8.629118
  43.Nb        2.993714    5.469872    8.612701
  44.Nb        5.458694   -6.580784    6.638241
  45.Nb        5.585681    6.426865    6.636688
  46.Nb        2.602219    8.117040    6.516311
  47.Nb        5.738001   -6.182459   -6.771160
  48.Nb        1.129551   -5.095309   -5.937487
  49.Nb        2.823227   -7.965473   -6.563562
  50.Nb        3.073348   -5.305455   -8.680141
  51.O        -5.392668    1.428814   -3.931169
  52.O        -3.733306   -3.008018    5.683454
  53.O         4.294679    8.055621   -6.908620
  54.H        -3.351091    3.853191   -2.781440
  55.O         2.324651   -7.382609    8.420273
  56.O        -9.391054    0.041681    6.916752
  57.O        -5.738588    0.068547   10.425290
  58.O         3.877676   -4.256177    4.033271
  59.O         2.458027    3.776548   -1.571105
  60.O         5.371849    0.193943   -3.753479
  61.O         5.007653   -5.766667   -8.598799
  62.O         2.745644    7.822866   -4.588466
  63.O         3.942147    4.126486    4.054378
  64.O         4.116840   -3.971769   -4.142802
  65.O        -4.823823    1.435929    7.903436
  66.O         1.935372   -3.453278    5.576711
  67.O         2.674035   -3.792232   -1.545867
  68.O        -5.490708   -1.210629   -3.879937
  69.O         0.138703    2.877099   -3.172026
  70.O         4.833651   -6.078728    8.483877
  71.O         2.729255    1.458145   -3.423760
  72.O         4.474682   -1.520870   -5.843685
  73.O         1.228193   -4.866055   -7.854131
  74.O         4.813965   -7.960356   -6.852630
  75.O        -9.577088   -2.954269    7.011670
  76.O         2.885986   -1.487471   -3.422229
  77.O        -4.776669    0.040204    1.568180
  78.O        -3.735250    3.099595    5.642059
  79.O         2.121848    7.159526   -8.437730
  80.O         3.883708    4.018194   -4.144336
  81.O         1.553163   -5.475898    3.978508
  82.O        -4.820331   -1.331437    7.930494
  83.O         4.415734   -8.276156    6.777604
  84.O        -9.161245    0.205321   -6.829729
  85.O         3.223817   -7.812491   -4.561889
  86.O         1.060110   -7.051789   -6.078416
  87.O         1.873860   -5.316258   -3.952574
  88.O        -3.379701    2.977601   -5.504501
  89.O        -7.507471    0.035301    2.258863
  90.O        -6.325932    2.890234   -6.203868
  91.O         1.575229    5.251791   -3.957677
  92.O        -8.439265    1.457127    4.689329
  93.O        -5.630097   -1.284181    4.069217
  94.O         2.152028   -0.042686    5.674238
  95.O         3.262852    5.763944    6.200162
  96.O         3.342424    3.424608   -8.024142
  97.O        -0.870784   -4.653434    5.684919
  98.O         7.465918   -6.582673   -7.120291
  99.O         4.608412    8.171155    6.747630
 100.O         7.312099    6.874579    6.934493
 101.O        -6.643722   -2.727177    6.295202
 102.O        -4.644779   -1.381883   -7.738802
 103.O        -7.369521    0.208631   -2.153551
 104.O        -8.436820   -1.387933    4.702712
 105.O         1.095416   -4.925075    7.883766
 106.O         2.465122    7.384890    8.377387
 107.O         5.621770   -4.554381    6.274117
 108.O        -4.635263    0.077433   -1.412795
 109.O         2.963580    7.968728    4.500778
 110.O        -9.243905    3.205260   -6.970350
 111.O        -9.590432    3.036521    6.981827
 112.O         4.096360   -6.159156   -2.217723
 113.O        -8.304313   -1.212993   -4.574361
 114.O         1.875308    3.247615   -5.593675
 115.O         1.733794    9.628739   -6.796402
 116.O        -7.266933    1.513040   -8.443817
 117.O         3.742024    6.227906   -2.258338
 118.O        -6.682816   -1.758728    0.007550
 119.O         5.051452   -4.633762    0.236470
 120.O        -6.651375    2.811598    6.260812
 121.O        -1.090311    1.869078    5.566845
 122.O        -6.633531    1.947360    0.109944
 123.O         0.708083   -7.115058    6.145198
 124.O         5.783784   -4.161403   -6.435070
 125.O         3.538354    3.602985    7.936605
 126.O        -3.795364    0.012612   -5.410282
 127.O        -6.623847    0.046966    6.287657
 128.O         4.460926    1.672305    5.785111
 129.O         3.409471   -5.603253   -6.261951
 130.H         5.689976    1.040017   -4.123720
 131.O        -0.773500    4.756661    5.590968
 132.O         0.905091    4.718136   -7.838888
 133.O         3.158161   -5.822788    6.216982
 134.O         1.845465   -9.844932    6.786412
 135.O        -2.702846   -1.431744   -3.034788
 136.O        -5.613544    1.350941    4.042631
 137.O        -3.984557    0.045760    5.575755
 138.O        -2.875491   -1.458031    3.195526
 139.O         1.151510    4.970191    7.850802
 140.O         4.919407    5.979020    8.479798
 141.O         2.757867   -8.037124    4.547691
 142.H        -9.220328    1.002363   -0.100951
 143.O         3.535078   -3.650652    7.923116
 144.O         2.600937   -7.231700   -8.418419
 145.O        -0.658502   -4.667674   -5.549665
 146.O         3.058070    5.614534   -6.277797
 147.O         1.954442    3.417679    5.573967
 148.O        -2.603463    1.494425   -3.083312
 149.O         3.629013   -6.499870    2.152295
 150.O         2.681835    1.608816    3.271100
 151.O        -6.424597    0.100711   -6.158167
 152.O         4.609901    5.852002   -8.639914
 153.O        -2.757125    1.451586    3.189568
 154.O        -7.566934    1.462373    8.525925
 155.O         2.415455    3.938494    1.485495
 156.O         2.361909   -9.703649   -6.751529
 157.O        -4.533993    1.390662   -7.791642
 158.O         2.692290   -1.734295    3.300472
 159.O         0.085875   -3.166751    3.198677
 160.O        -8.196845    1.638636   -4.619325
 161.O         0.161413    3.102184    3.187201
 162.O        -0.995369    1.582815   -5.491990
 163.O         1.675642    5.445155    3.952338
 164.O        -7.368568   -1.300726   -8.398347
 165.O         0.615689    6.912369   -6.081266
 166.O         2.739055   -5.181581   10.397889
 167.O        -2.569378   -4.349787    3.314765
 168.O         2.780188   -5.045535  -10.443751
 169.O        -9.459587   -2.787903   -6.871370
 170.O        -1.014043   -1.779017   -5.467446
 171.O         5.444028    6.549533    4.605241
 172.O         5.269445    6.493501   -4.794371
 173.O         4.398448    1.600319   -5.851716
 174.O         2.408511    4.959357  -10.443758
 175.O         2.173093    0.005418   -5.901918
 176.O         7.169187   -7.088313    6.922698
 177.O         1.871585    6.529057   -0.062500
 178.O         2.767530    5.193917   10.384163
 179.O         3.572226   -3.424230   -8.025367
 180.O         5.284239   -6.719092    4.609941
 181.O         5.676080    4.393215    6.295220
 182.O         4.988659    4.524289   -0.013526
 183.O         2.101075    9.842729    6.706875
 184.O         0.864875    7.150495    6.088186
 185.O        -1.056962   -1.769741    5.495210
 186.O         5.663646   -6.335564   -4.733830
 187.O         5.516427    4.327862   -6.472439
 188.O        -2.283373   -4.312081   -3.105458
 189.O         1.878563   -6.480155   -0.260090
 190.O         7.026097    6.850932   -7.208335
 191.O         3.798016    6.338564    2.142975
 192.O        -2.571335    4.325964   -3.132623
 193.O         2.405388   -4.023509    1.484266
 194.O         4.508935   -1.807213    5.770119
 195.O         2.057451   -3.312981   -5.603595
 196.O         5.085599   -0.064374    3.420272
 197.O        -7.561920   -1.353086    8.539126
 198.O        -0.876478    4.404565   -5.403651
 199.O        -3.642108   -3.053667   -5.426201
 200.O        -2.484688    4.361151    3.215689
 201.O         0.347330   -2.971654   -3.128654
 202.O        -6.534119   -2.660982   -6.094835
 203.O        -5.466270    0.005981  -10.282313
 204.U        -1.789833   -3.029339    4.385912
 205.O         4.714577    7.411947   -0.091984
 206.H         5.634487    7.154436    0.104478
 207.O         4.657750   -7.545404   -0.068864
 208.H         4.539789   -7.917913   -0.962584
 209.O        -8.930500    0.076686   -0.002422
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






