#!/bin/bash
#$ -N sa_dim2_s
#$ -cwd
#$ -pe c24m128ib_mpi 24 
#$ -m ae
#$ -r n
#$ -masterq c24m128ib.q 
#$ -o $JOB_NAME.o$JOB_ID
#$ -e $JOB_NAME.e$JOB_ID
#$ -S /bin/bash

############### APP VARS #############
#######################################
. /etc/profile.d/modules.sh
module load adf/2016 
clean-user-files.sh $TMPDIR $USER
########### USER VARS & EXEC ##########
#######################################
ulimit -S -c 0 > /dev/null 2>&1

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

"$ADFBIN/adf" <<eor > fc_s_dimer_2py.out

ATOMS
U         1.835963    0.381070   -0.074982
H         0.375284   -1.790872   -1.210408
O         2.415403    2.794800    0.081489
O        -0.292006    1.375880   -0.314082
O         4.103072    1.417880    0.247108
H        -2.809675    2.112529    1.920485
H        -4.490280    0.909944   -1.686817
O         4.456499    3.597528    0.362460
N         3.695561    2.646719    0.235699
O         2.096112    0.416480   -1.868459
O         1.624537    0.284918    1.720297
H        -4.467345    3.961797    2.176016
H         6.171697   -4.318017    0.291743
N         3.560431   -1.456765    0.068598
C         3.572928   -2.299382    1.128847
C         4.478062   -1.632526   -0.911643
C         4.491388   -3.338369    1.240757
C         5.429943   -2.645799   -0.864845
C         5.437548   -3.514737    0.228679
H         2.822514   -2.120325    1.898340
H         4.432665   -0.933727   -1.746392
H         6.148569   -2.746735   -1.676860
H         4.461901   -3.990788    2.112156
H        -6.228466    2.699170   -1.573055
O        -2.102470   -0.376692   -1.871661
O        -1.618629   -0.298254    1.716814
H        -6.225129    4.268064    0.397873
N        -3.581550    1.442928    0.107250
C        -3.580177    2.283479    1.169130
C        -4.524749    1.607349   -0.850420
C        -4.509423    3.309965    1.304655
O         0.294274   -1.360555   -0.333608
H        -0.372586    1.817843   -1.185080
U        -1.834670   -0.369870   -0.078781
O        -2.376415   -2.794182    0.035768
C        -5.488955    2.607339   -0.778871
O        -4.082414   -1.445634    0.231922
C        -5.481932    3.474884    0.315852
N        -3.656830   -2.667934    0.200093
O        -4.403072   -3.631500    0.317504
END

BASIS
type TZP
core None
createoutput None
END

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

XC
model SAOP 
End

excitations
 onlysing
 lowest 300 
end

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








