#!/bin/bash
#$ -N sa_mon2_s
#$ -cwd
#$ -pe c12m24_mpi 24 
#$ -m ae
#$ -r n
#$ -masterq c12m24.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_2py.out

ATOMS
U -0.07718460647306923 0.4364030952943416 0.1332984426439609
O -2.272781822752805 -0.387725434261967 1.072193975147383
H -0.2095828268377422 6.330604466259055 -2.507544173938063
O -2.321712518567238 1.596744066842586 0.1769132165270332
N 2.826537688927268 0.2208999036216468 -0.5092742001324226
N -2.979359313845891 0.6559308817912904 0.7757063256997929
O -4.173190098390975 0.7457396242385653 1.040042993282607
O -0.4861537172415262 -0.2924746358417226 -1.470327025684382
O 0.3326267100906058 1.164963698442178 1.73683261076175
O 4.021227720326074 0.133648166630389 -0.7713220065833567
H 0.08145670072481859 -5.464903579376307 2.755091673929357
O 2.118403318317357 1.262426902476678 -0.8087618680513179
O 2.171250943929689 -0.7198324182316382 0.09197302076509097
N -0.1327765387396263 2.786261687127393 -0.9165752535418376
C 0.1898464734165525 3.879328263429646 -0.1884700111998935
C -0.4830887979351174 2.95665785796667 -2.211730394108397
C 0.1743230263834301 5.164995777983869 -0.7235223220862903
C -0.5215031590868311 4.210334227353997 -2.816904242142564
C -0.1871134890350232 5.336048949699699 -2.061409980804047
H 0.4667674356950551 3.707878068412871 0.8511865013850687
H -0.7380498806472722 2.056476953154562 -2.769881389668203
H -0.8100340228247537 4.292910024932859 -3.864157364448405
H 0.4424512150141179 6.012624445768502 -0.09382040440013842
N -0.02303750403780661 -1.914521508406391 1.179095098789248
C 0.2481456558284025 -2.08114952813249 2.49360395064038
C -0.2562383902756789 -3.013604174994391 0.4261997066055466
C 0.2949002193370288 -3.33694988983475 3.093757215319421
C -0.2269491234444583 -4.301625114651946 0.9548955816020872
C 0.05434319508866962 -4.46893677096212 2.312382797137089
H 0.4315343211840023 -1.176179540910824 3.071791456888154
H -0.4709306928679777 -2.845009613743968 -0.6285011050520127
H -0.4237221375485476 -5.153772477102714 0.3053123395117069
H 0.516381094193928 -3.416041792190725 4.157461632014107
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
 lowest 400
end

RELATIVISTIC SpinOrbit ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








