#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
 Nb       -0.839934    0.355157    5.489984
 O         0.134921   -1.537431    5.575774
 O        -1.859311   -0.617042    7.392481
 O         0.295819    1.053461    6.909082
 O        -2.266006    1.640293    5.841201
 O        -2.226631   -0.971124    4.605498
 O        -0.084057    1.156614    4.067361
 Nb       -0.982540   -2.673485    4.111202
 Nb       -0.346451   -2.506571    7.425899
 Nb       -0.311604    0.576501    8.815399
 Nb       -3.534929   -1.789764    6.096950
 Nb       -2.896797   -1.535843    9.408092
 Nb       -3.368774    1.264882    7.532703
 Nb        0.731697    2.560647    2.697724
 O        -1.875202   -3.101792    6.093792
 O        -2.022655   -2.840521    2.379345
 O         0.677132   -3.707976    3.573377
 O         0.072659   -1.382265    2.680830
 O         0.799316   -3.908048    7.446042
 O         0.678860   -1.188548    8.434703
 O        -1.523197   -2.940998    8.939454
 O        -1.790858    1.918645    8.610172
 O         0.909855    1.467917    9.857267
 O        -1.402665   -0.438537   10.165069
 O        -4.398870   -0.032577    6.345311
 O        -3.978206   -2.388065    7.918556
 O        -4.893548   -2.613201    5.209267
 O        -3.678960   -2.233072   10.889422
 O        -3.945002    0.141668    9.099220
 O        -4.507203    2.685720    7.605858
 O         2.127247    0.971517    2.317363
 O         1.717895    3.074749    0.806253
 O        -0.188201    1.348129    1.167252
 O         2.100546    3.882964    3.357197
 O        -1.025565    3.402113    3.247894
 Nb        0.896095   -0.500021    1.320334
 Nb        3.443338    1.887735    0.920860
 Nb        0.328459    2.382503   -0.636818
 O         1.971706    0.582806   -0.494140
 O         2.449076   -1.637895    1.088012
 O        -0.077308   -1.254808   -0.181321
 O         4.601220    2.812139    1.969002
 O         4.471693    0.185869    0.727701
 O         3.989943    2.526277   -0.871546
 O        -0.535842    0.965473   -1.705988
 O         1.568006    2.888888   -2.064506
 O        -0.913904    3.713293   -0.791855
 Nb        3.614750   -1.176198   -0.541946
 Nb        3.095234    1.590221   -2.428579
 Nb        0.607739   -0.696515   -2.018992
 O         2.158025   -1.911457   -1.705772
 O         4.824749   -2.513412   -0.516653
 O         4.234219   -0.021578   -2.074501
 O         3.896246    2.348622   -3.856492
 O         1.719600    0.383554   -3.270511
 O        -0.430337   -1.659475   -3.127657
 O        -0.441753    4.126322    2.081199
 O        -0.239031   -4.537827    4.437913
 O         1.699677    2.939877    4.460875
 O        -2.737658   -3.476656    3.554559
 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

SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









