#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
Nb      -0.54659206       0.43121027       5.69103279
O       0.35821824      -1.41746101       5.94759927
O      -1.91167175      -0.53624777       7.29318471
O       0.33588346       1.06602935       7.32999360
O      -1.94501763       1.79173322       5.83176059
O      -1.79809447      -0.73421984       4.52499377
O       0.57118019       1.22969416       4.41330615
Nb      -0.54905537      -2.69247945       4.17625479
Nb      -0.48356631      -2.48740251       7.51258663
Nb      -0.62021235       0.51755105       9.04515091
Nb      -3.35021651      -1.55504971       5.62898233
Nb      -3.36113200      -1.49899213       9.01805799
Nb      -3.36010357       1.40334361       7.25530420
Nb       1.14158420       2.56460194       2.95300585
O      -1.76622615      -3.02217640       5.86558941
O       0.65587281      -4.03720754       4.42180393
O      -1.66875905      -3.35384552       2.90830957
O       0.63021904      -1.48897596       2.99273982
O       0.56810451      -3.94737529       7.67204189
O       0.34877709      -1.26785412       8.81147960
O      -1.95147520      -2.94482992       8.75239216
O      -2.00180539       1.92482321       8.63660304
O       0.37845555       1.31563971      10.33360252
O      -2.00547698      -0.48368501      10.10346324
O      -4.19730433       0.20332296       5.81372379
O      -4.16269134      -2.23253603       7.29584133
O      -4.40552907      -2.33504463       4.38789034
O      -4.43034417      -2.22646851      10.29027964
O      -4.27793993       0.24706725       8.61117419
O      -4.42599760       2.86987015       7.17580440
O       2.52812596       0.79454027       2.22440289
O       1.75540859       3.02451101       0.98939705
O      -0.02415220       1.12749076       1.50653831
O       2.34986662       3.12633094       4.56607232
O      -0.21769263       3.76097295       3.09403566
Nb       1.16612280      -0.56491524       1.45050260
Nb       3.53037839       1.82985015       0.73236234
Nb       0.13458620       2.24903583      -0.23086608
O       1.84821887       0.54994195      -0.46212564
O       2.66234341      -1.71309622       0.89286910
O      -0.03366468      -1.36470090       0.12865769
O       4.77556722       2.79412269       1.61703249
O       4.54862706       0.21091342       0.27472677
O       3.71266653       2.56473575      -1.09187128
O      -0.84176605       0.88419165      -1.24452197
O       1.09304001       2.89501748      -1.83136475
O      -1.12598228       3.52883612      -0.04254640
Nb       3.52582270      -1.14462974      -0.86439059
Nb       2.56744126       1.67028371      -2.51895648
Nb       0.28961791      -0.74068210      -1.79120690
O       1.92148212      -1.90748813      -1.81321305
O       4.78076387      -2.42908446      -1.12837800
O       3.81298639       0.09359463      -2.42188670
O       3.10383108       2.51275194      -4.03339290
O       1.12457981       0.43347994      -3.18475064
O      -0.90829833      -1.71864100      -2.74080864
O       2.77315285       3.79007141       3.30101210
END

CHARGE -14.0

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

BASIS
type TZP
core Small
createoutput None
END

XC
GGA PBE
END

RELATIVISTIC Scalar ZORA

GEOMETRY
END

SCANFREQ -1000 0

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









