#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
U 1.808064 0.938847 0.04786
H 0.981708 -1.882626 -0.056844
O 3.371304 2.978922 -0.16386
O -0.5518240000000001 1.059018 0.24162
O 4.379470000000001 1.054556 -0.131938
H -3.119293 1.474803 2.109346
H -3.411954 1.314325 -2.026621
O 5.571975 2.903334 -0.30602
N 4.483772 2.334548 -0.204664
O 1.75056 0.887315 -1.766736
O 2.009648 1.062309 1.849801
H -0.997485 6.839199 -0.176592
H 5.065333 -4.729657 0.017416
N 3.216831 -1.310911 0.030425
C 3.460691 -1.970396 1.183491
C 3.643065 -1.862675 -1.125796
C 4.123223 -3.195082 1.221413
C 4.305221 -3.088037 -1.172677
C 4.549004 -3.768524 0.02162
H 3.099714 -1.49378 2.096013
H 3.435483 -1.296536 -2.035191
H 4.621859 -3.49354 -2.133774
H 4.295649 -3.68485 2.179975
N 0.765846 3.378235 -0.042863
C 0.359578 3.992614 1.089412
C 0.5573739999999999 4.003593 -1.221232
C -0.272878 5.233689 1.083719
C -0.073342 5.242962 -1.311408
C -0.4989710000000001 5.869501 -0.13873
H 0.544231 3.456247 2.021385
H 0.905971 3.47951 -2.112478
H -0.224357 5.701531 -2.288804
H -0.5814319999999999 5.686079 2.026333
U -1.808081 -0.939002 0.048417
O -3.374279 -2.977936 -0.170302
C -4.288349 3.099919 -1.157498
O -4.381099 -1.05237 -0.147285
C -4.542465 3.770587 0.040171
N -4.485847 -2.33195 -0.22598
O -5.572481 -2.899535 -0.34709
H -4.311618 3.668148 2.199729
H -4.594270999999999 3.51537 -2.117841
O -1.748318 -0.8865229999999999 -1.765986
O -2.013082 -1.064955 1.849938
H -5.056571 4.732866 0.039784
H 1.002407 -6.839202 -0.163688
N -0.768374 -3.382027 -0.034249
C -0.329393 -3.97777 1.095681
C -0.590885 -4.02502 -1.207994
C 0.3063529999999999 -5.217099 1.091632
C 0.041954 -5.263418 -1.296743
C 0.501873 -5.870518 -0.126859
H -0.490123 -3.427735 2.024095
H -0.965815 -3.516214 -2.09741
H 0.167739 -5.736303 -2.270867
H 0.641742 -5.653742 2.032523
N -3.215285 1.310377 0.041028
C -3.469786 1.960141 1.197546
C -3.62886 1.87296 -1.114717
C -4.129927 3.185865 1.239177
O 0.552199 -1.061579 0.231263
H -0.984562 1.890149 -0.009693999999999999
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 Small
createoutput None
END

XC
	GGA PBE
	Dispersion Grimme3
END

RELATIVISTIC Scalar ZORA

GEOMETRY
END

SCANFREQ -1000 0

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









