#! /bin/sh

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

"$ADFBIN/adf" <<eor
ATOMS
   1.U        -0.115788   -0.393584    0.018029
   2.O        -0.025279    1.415191    0.204375
   3.O        -0.231949   -2.194583   -0.231301
   4.O         0.770085   -0.152541   -2.335888
   5.O         2.267356   -0.410348   -0.761352
   6.N         2.022665   -0.227862   -2.030124
   7.O         2.917821   -0.140096   -2.867067
   8.O        -4.259408   -0.108820   -0.519314
   9.O        -2.227801   -0.160038   -1.396068
  10.O         0.542362   -0.662181    2.046081
  11.N        -3.039497   -0.191018   -0.392132
  12.O        -2.484917   -0.312010    0.743714
  13.H         0.730297    0.130231    2.587218
END

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

CHARGE -1.0

BASIS
type TZP
core None
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA



SCANFREQ -1000 0

GEOMETRY
END

AnalyticalFreq
END

NumericalQuality Good

NOPRINT LOGFILE

eor









