#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
   1.U        -6.682219    0.060898   -0.015013
   2.U         3.465586    5.575231    0.006435
   3.U         3.383016   -5.606387   -0.032776
   4.Nb       -1.525370    2.681194   -4.205167
   5.Nb       -1.542137   -2.728025   -4.161899
   6.Nb        2.067252   -3.430972    3.241282
   7.U         3.603577   -0.033485    4.624093
   8.U        -1.640250    2.968059    4.343579
   9.Nb       -4.047808    0.087191    3.135425
  10.Nb       -4.649067    1.585916   -5.927848
  11.Nb       -7.016370   -0.065428   -4.020350
  12.Nb       -4.899947    1.788720    5.946652
  13.Nb       -3.880989   -0.032138   -3.089544
  14.Nb       -7.214962    0.133450    3.981391
  15.Nb        2.038903    3.308753   -3.222763
  16.Nb        3.453374    6.153426   -4.005381
  17.Nb       -4.964206   -1.676001    5.868705
  18.Nb        2.142767    3.419945    3.276034
  19.Nb        3.827731    3.390617   -6.076302
  20.Nb        3.379195    0.018401   -4.574298
  21.Nb        3.507250   -6.283989    3.978896
  22.Nb        2.081082   -3.280748   -3.252404
  23.Nb       -4.666508   -1.875123   -5.766031
  24.Nb       -7.947820    1.525846   -6.789975
  25.Nb        0.781991    4.978380   -5.843598
  26.Nb        1.020079    5.147927    5.966719
  27.Nb        4.026480    3.472506    6.100511
  28.Nb        3.981963   -3.575878    6.066720
  29.Nb       -8.288766   -1.596988    6.624694
  30.Nb        0.901981   -5.105080    5.939560
  31.Nb        3.659172    6.228039    4.022452
  32.Nb        2.230991    7.958690   -6.532265
  33.Nb       -6.037536    0.027117    8.574717
  34.Nb        5.271828    6.407360   -6.776747
  35.Nb       -8.230375    1.810415    6.672881
  36.Nb       -5.644454   -0.258752   -8.555583
  37.Nb        2.357787   -8.118196    6.519625
  38.Nb        2.646857    5.291840   -8.616611
  39.Nb        3.585362   -6.066263   -4.061073
  40.Nb        3.930057   -3.283961   -6.090889
  41.Nb       -7.950994   -1.881322   -6.657789
  42.Nb        2.885823   -5.497360    8.627302
  43.Nb        2.995231    5.425326    8.666615
  44.Nb        5.424827   -6.610605    6.672472
  45.Nb        5.585820    6.451652    6.724624
  46.Nb        2.584417    8.086972    6.582371
  47.Nb        5.437263   -6.260422   -6.806327
  48.Nb        0.900781   -4.906389   -5.918580
  49.Nb        2.417562   -7.862267   -6.623299
  50.Nb        2.818197   -5.168111   -8.667973
  51.O        -5.359260    1.246405   -3.965048
  52.O        -3.720587   -3.025761    5.500626
  53.O         4.214757    8.106280   -6.844441
  54.H        -3.363039    3.665141   -2.686909
  55.O         2.255138   -7.378448    8.381076
  56.O        -9.296390    0.121963    6.861425
  57.O        -5.611874   -0.014495   10.330854
  58.O         3.942571   -4.225519    4.085424
  59.O         2.476725    3.826327   -1.501644
  60.H        -1.262585   -4.924596   -2.791725
  61.O         4.733977   -5.747288   -8.608301
  62.O         2.674816    7.861895   -4.524270
  63.O         4.020183    4.140283    4.117741
  64.O         3.946298   -3.982496   -4.101274
  65.O        -4.699864    1.394255    7.836555
  66.O         1.971859   -3.402967    5.584517
  67.O         2.524410   -3.794797   -1.537655
  68.O        -5.374880   -1.385023   -3.850913
  69.O         0.126281    2.893760   -3.102394
  70.O         4.778990   -6.123210    8.506632
  71.O         2.713987    1.493909   -3.368622
  72.O         4.429006   -1.527409   -5.757671
  73.O         1.010120   -4.648607   -7.848668
  74.O         4.414929   -7.973090   -6.909497
  75.O        -9.540284   -2.873680    6.901336
  76.O         2.804585   -1.441392   -3.368726
  77.O        -4.805656    0.102409    1.447070
  78.O        -3.595338    3.097695    5.640970
  79.O         2.046539    7.191430   -8.371599
  80.O         3.851120    4.066324   -4.077414
  81.O         1.579248   -5.402423    3.960837
  82.O        -4.753401   -1.360252    7.779076
  83.O         4.352368   -8.292270    6.764515
  84.O        -8.979684   -0.188358   -6.966052
  85.O         2.840018   -7.781106   -4.615384
  86.O         0.723453   -6.864428   -6.116604
  87.O         1.635985   -5.219916   -3.948662
  88.O        -3.374740    2.845707   -5.500050
  89.O        -7.507918    0.172523    2.183866
  90.O        -6.274066    2.615031   -6.313129
  91.O         1.533102    5.275568   -3.885238
  92.O        -8.358225    1.576019    4.652179
  93.O        -5.608089   -1.226055    3.935401
  94.O         2.189879   -0.045373    5.767895
  95.O         3.275112    5.753247    6.250439
  96.O         3.308595    3.468124   -7.959510
  97.O        -0.858663   -4.562646    5.638038
  98.O         7.141027   -6.750841   -7.167720
  99.O         4.581749    8.177232    6.827475
 100.O         7.302694    6.919149    7.042501
 101.O        -6.613406   -2.689419    6.143139
 102.O        -4.386537   -1.620682   -7.677151
 103.O        -7.393549    0.032561   -2.237799
 104.O        -8.412183   -1.280189    4.605580
 105.O         1.078223   -4.895602    7.860152
 106.O         2.440345    7.336105    8.434225
 107.O         5.631734   -4.582608    6.332276
 108.O        -4.653478    0.006380   -1.426725
 109.O         2.952505    7.966794    4.563446
 110.O        -9.163439    2.800772   -7.200339
 111.O        -9.432782    3.117918    7.008341
 112.O         3.777519   -6.247412   -2.253622
 113.O        -8.156885   -1.518192   -4.646755
 114.O         1.849745    3.277064   -5.524650
 115.O         1.638186    9.655529   -6.729298
 116.O        -7.077749    1.142577   -8.553532
 117.O         3.711231    6.298158   -2.204901
 118.O        -6.720225   -1.796773    0.036598
 119.O         5.028594   -4.747831    0.017835
 120.O        -6.507624    2.851110    6.245688
 121.O        -0.975355    1.720490    5.485846
 122.O        -6.715177    1.913725   -0.072920
 123.O         0.678458   -7.052808    6.091510
 124.O         5.605024   -4.240761   -6.411916
 125.O         3.571275    3.576585    7.987573
 126.O        -3.676834   -0.132504   -5.367622
 127.O        -6.554644    0.077316    6.190522
 128.O         4.595378    1.696636    5.891171
 129.O         3.163948   -5.546714   -6.262892
 130.H         5.661688    1.060699   -4.098260
 131.O        -0.766686    4.688244    5.651139
 132.O         0.854230    4.735899   -7.769373
 133.O         3.155719   -5.810786    6.209115
 134.O         1.751631   -9.810531    6.713437
 135.O        -2.586711   -1.506598   -2.990719
 136.O        -5.550834    1.427825    3.985881
 137.O        -3.905572    0.044074    5.445863
 138.O        -2.821878   -1.382842    2.990796
 139.O         1.169328    4.905496    7.885336
 140.O         4.908832    5.982352    8.554974
 141.O         2.725719   -7.997081    4.508234
 142.H        -9.310119    0.923772   -0.110275
 143.O         3.531299   -3.665666    7.959545
 144.O         2.256059   -7.079247   -8.459646
 145.O        -0.801727   -4.376170   -5.455867
 146.O         3.000918    5.654436   -6.209451
 147.O         2.019536    3.391130    5.609247
 148.O        -2.591404    1.418847   -3.057585
 149.O         3.689245   -6.397657    2.167726
 150.O         2.774746    1.604367    3.325029
 151.O        -6.270080   -0.167104   -6.193561
 152.O         4.546741    5.908089   -8.575478
 153.O        -2.768446    1.504795    3.036987
 154.O        -7.430856    1.459281    8.479386
 155.O         2.558731    3.928457    1.534003
 156.O         1.858824   -9.567539   -6.850742
 157.O        -4.371901    1.158231   -7.813977
 158.O         2.814021   -1.660536    3.302914
 159.O         0.226807   -2.935692    3.104849
 160.O        -8.151530    1.338414   -4.765248
 161.O         0.276648    3.052654    3.133683
 162.O        -0.940752    1.563784   -5.439080
 163.O         1.712026    5.420271    3.996135
 164.O        -7.078749   -1.665825   -8.438462
 165.O         0.552037    6.925305   -6.007228
 166.O         2.666037   -5.214673   10.398499
 167.O        -2.377269   -4.184085    3.177199
 168.O         2.549524   -4.852540  -10.427175
 169.O        -9.168945   -3.187672   -6.948630
 170.O        -0.950389   -1.635988   -5.416082
 171.O         5.460443    6.586370    4.690543
 172.O         5.213438    6.553383   -4.737158
 173.O         4.398349    1.658814   -5.787508
 174.O         2.353304    4.994032  -10.374156
 175.O         2.183071    0.069736   -5.877399
 176.O         7.122165   -7.154402    6.979607
 177.O         1.881185    6.536031    0.038392
 178.O         2.756063    5.135440   10.433475
 179.O         3.442900   -3.339020   -7.977908
 180.O         5.291830   -6.727758    4.635577
 181.O         5.703998    4.425125    6.377389
 182.O         5.052990    4.615903   -0.029636
 183.O         2.048082    9.800501    6.787560
 184.O         0.861972    7.097768    6.130830
 185.O        -1.083029   -1.615126    5.452319
 186.O         5.362971   -6.432122   -4.762584
 187.O         5.474775    4.394524   -6.412078
 188.O        -2.121160   -4.495064   -2.970257
 189.O         1.758433   -6.484325   -0.095146
 190.O         6.960883    6.932328   -7.154566
 191.O         3.837399    6.342397    2.211180
 192.O        -2.659352    4.212486   -3.086358
 193.O         2.495454   -3.948612    1.505220
 194.O         4.576270   -1.815850    5.852277
 195.O         1.942871   -3.198942   -5.560820
 196.O         5.128691   -0.027174    3.566335
 197.O        -7.483520   -1.355658    8.439317
 198.O        -0.916228    4.401529   -5.330560
 199.O        -3.384916   -3.117494   -5.216343
 200.O        -2.315679    4.304240    3.253089
 201.O         0.198729   -2.864031   -3.124152
 202.O        -6.282159   -2.934495   -6.065588
 203.O        -5.155067   -0.339985  -10.293611
 204.U        -1.713655   -2.853713    4.282405
 205.O         4.725959    7.481019   -0.035798
 206.H         5.666473    7.222844   -0.044536
 207.O         4.506913   -7.601056   -0.068484
 208.H         3.852470   -8.322554   -0.128671
 209.O        -8.981710    0.006274   -0.057249
 210.O         5.348340    0.215833   -3.719955
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









