#! /bin/sh

# dependency: {} Restart.t21
# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
U         1.810132    0.932336    0.108047    R=2.100
H         0.971499   -1.891333    0.109239    R=1.30
O         3.381887    2.981032   -0.155180    R=1.72
O        -0.545443    1.060734    0.377625    R=1.72
O         4.396812    1.053773   -0.078952    R=1.72
H        -3.237766    1.420851    2.205831    R=1.30
H        -3.424743    1.336388   -1.943659    R=1.30
O         5.591984    2.907383   -0.281037    R=1.72
N         4.500600    2.336901   -0.175315    R=1.83
O         1.745467    0.789377   -1.702870     R=1.72
O         2.034311    1.140114    1.901349     R=1.72
H        -0.442262    7.025784   -0.826461     R=1.30
H         5.611161   -4.401229    0.175736     R=1.30
N         3.263066   -1.298242    0.129308     R=1.83
C         3.641644   -1.867000    1.296811     R=2.00
C         3.725911   -1.837916   -1.021318     R=2.00
C         4.482370   -2.977256    1.355250     R=2.00
C         4.564531   -2.951238   -1.046706     R=2.00
C         4.952850   -3.531736    0.162613     R=2.00
H         3.253205   -1.408535    2.206994     R=1.30
H         3.409829   -1.350561   -1.944307     R=1.30
H         4.905293   -3.347619   -2.003199     R=1.30
H         4.759113   -3.393383    2.323823     R=1.30
N         0.788399    3.376381   -0.257881     R=1.83
C         0.554594    4.203746    0.786993     R=2.00
C         0.584558    3.856480   -1.506264     R=2.00
C         0.114484    5.516702    0.624977     R=2.00
C         0.141179    5.155546   -1.750750     R=2.00
C        -0.097412    6.003404   -0.667123     R=2.00
H         0.729572    3.791218    1.781517     R=1.30
H         0.787931    3.167047   -2.326279     R=1.30
H        -0.009574    5.488762   -2.777461     R=1.30
H        -0.055721    6.140337    1.502671     R=1.30
U        -1.809840   -0.932405    0.109234     R=2.100
O        -3.382149   -2.982704   -0.145730     R=1.72
C        -4.571649    2.943790   -1.047995     R=2.00
O        -4.397176   -1.054847   -0.084397     R=1.72
C        -4.950076    3.532806    0.160342     R=2.00
N        -4.500663   -2.338614   -0.172421     R=1.83
O        -5.591965   -2.909699   -0.276895     R=1.72
H        -4.739617    3.408717    2.320981     R=1.30
H        -4.918890    3.334318   -2.004634     R=1.30
O        -1.744136   -0.792068   -1.701802     R=1.72
O        -2.034928   -1.137851    1.902547     R=1.72
H        -5.607056    4.403319    0.172480     R=1.30
H         0.440407   -7.024770   -0.840468     R=1.30
N        -0.787494   -3.376029   -0.263315     R=1.83
C        -0.561574   -4.208300    0.779283     R=2.00
C        -0.577287   -3.850942   -1.512534     R=2.00
C        -0.122429   -5.521161    0.614183     R=2.00
C        -0.134946   -5.149761   -1.760198     R=2.00
C         0.096160   -6.002556   -0.678809     R=2.00
H        -0.742371   -3.799849    1.774417     R=1.30
H        -0.774287   -3.157129   -2.330333     R=1.30
H         0.021551   -5.478710   -2.787426     R=1.30
H         0.041381   -6.149155    1.489949     R=1.30
N        -3.262941    1.297287    0.129028     R=1.83
C        -3.632398    1.873936    1.295581     R=2.00
C        -3.733970    1.829798   -1.021602     R=2.00
C        -4.471365    2.985573    1.353072     R=2.00
O         0.546050   -1.061485    0.383124     R=1.72
H        -0.970541    1.890221    0.102075     R=1.30
END


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

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RESTART Restart.t21

RELATIVISTIC Scalar ZORA

SCANFREQ -1000 0

THERMO p=303.5

AnalyticalFreq
END

NOPRINT LOGFILE

eor








