#!/bin/bash

#$ -N lu3c807prima-new2
#$ -cwd
#$ -q *18*,*19*
#$ -pe mpi* 20

source /etc/profile.d/modules.sh

module load apps/adf/2018.106

$ADFBIN/adf <<EOF

title c66cl10 iso 4348 geometry optimization

charge  0   0

atoms
C		  -5.43946045	-0.24244647   -0.82785981
C		  -6.32827504	 0.81176631   -1.42591834
C		  -6.45467224	 2.92752619   -2.47288101
C		  -6.07586368	-1.48757294   -0.65280493
C		  -7.45072294	-1.91793725   -0.25811845
C		  -8.70712001	-2.86868298    1.66139351
C		   3.60110200	 0.06723800    2.76096700
C		  -2.49863300	 2.72696500   -0.43622500
C		   3.57395400	-2.79906900    0.49658900
C		  -0.39938700	 3.70833300   -1.42695000
C		  -3.99056200	-0.00840400   -0.50991200
C		   4.33147100	 1.39714100    0.37953500
C		   2.07281000	 0.68375800   -3.74179300
C		  -1.68306700	 2.06476200   -2.70284700
C		  -2.07232200	-3.09636500    0.59974800
C		   3.97980400	-2.14605100   -0.71811300
C		  -1.00132000	-0.70015100    3.76841100
C		  -0.89777400	-2.76236700    2.70828300
C		   4.48305300	-0.78812100   -0.72429300
C		  -3.00426500	 2.14930600    0.78532100
C		  -1.35465500	 3.60472500   -0.35830600
C		   0.89986000	 4.01453700   -0.86289000
C		  -2.66422700	 1.96523000   -1.64596000
C		  -0.53018200	 2.90311300   -2.59647200
C		   1.22009500	 1.06526500    3.93942900
C		   2.12547600	 3.55424100   -1.46695500
C		   1.60108600	-2.93430800    2.66054500
C		  -3.70876000	 0.85236600    0.87438600
C		   0.73815800	 1.19351500   -3.88799500
C		  -2.20812800	 2.30434100    1.97876300
C		  -3.15427600	 0.16648500    2.05647900
C		  -2.68780800	-2.11524800   -1.40800900
C		   2.68788100	-0.82339900    3.43173800
C		  -1.22373500	 0.69529100    3.61766100
C		   3.31558700	 1.46243100    2.64168400
C		  -1.04388200	 3.14545300    2.05610200
C		  -0.02011200	 2.77973800    2.96912700
C		  -2.29366000	 1.09564600    2.74703200
C		   3.76135300	 2.16502500    1.45502000
C		   3.25496600	 3.26090300   -0.58089400
C		   0.66729000	 2.47027500   -3.22746800
C		  -3.40572200	-1.41742800   -0.36456400
C		  -0.14621200	-1.08714700   -3.89518400
C		   2.75224200	-2.10247000    2.78001500
C		   1.37674900	 3.02387900    2.66538500
C		   3.82112300	 1.22725700   -2.05061000
C		  -0.65190300	 3.83150700    0.87415800
C		   0.39849700	-2.49451200    3.28539900
C		   2.13500700	 1.94949100    3.27365100
C		   3.10460300	 3.34873400    0.89718600
C		   0.20119100	-3.96545000    0.87744700
C		  -2.95857800	-1.99217400    0.88835300
C		  -0.68512700	-3.62944700   -1.41541400
C		  -1.76879200	-1.65265500    3.00752000
C		   1.49493900	-3.74245400    1.46274800
C		   3.70231200	-2.01708500    1.69726800
C		  -1.61307700	 0.79549700   -3.35433300
C		   0.36803000	-4.11901800   -0.54894300
C		  -2.80403100	-1.23438100    2.10234200
C		  -0.38895200	 0.31879600   -3.92342700
C		  -1.90864100	-3.17336800   -0.81903200
C		   4.56680800	-0.02366600    0.47518000
C		   3.28722200	-2.37127000   -1.97534500
C		  -0.30174100	-3.04007300   -2.64728900
C		   3.36059400	-1.13653600   -2.73029400
C		   0.74621500	 4.09860800    0.57979000
C		   4.00050700	 2.04056200   -0.86427400
C		   2.50077100	-3.78726500    0.41015000
C		   4.22409000	-0.66704500    1.69095100
C		   2.16372400	-3.27906400   -2.07467700
C		   0.33196000	-1.21787100    3.94491200
C		   1.10353100	-2.81568300   -2.93194800
C		   2.82551900	 1.64063700   -2.97309600
C		   1.96273500	 2.75826000   -2.65491300
C		   4.11037900	-0.17379000   -1.96689800
C		  -2.54511100	-0.08708600   -2.70353900
C		   1.79489200	-4.04424000   -0.87364200
C		  -1.00787400	-3.45708100    1.47856200
C		   1.18523000	-1.59605700   -3.70956400
C		  -1.07179200	-1.97889700   -3.24444500
C		  -0.10972200	 1.57775200    3.74886600
C		   1.80975200	 3.72249100    1.48286900
C		   1.45964100	-0.34541000    3.98067600
C		   2.30236100	-0.71933500   -3.59340500
C		  -2.25555800	-1.48625900   -2.61716000
C		  -3.26069600	 0.65076800   -1.68318700
H		  -5.73680928	 3.68448240   -2.79963277
H		  -7.12741256	 3.33175806   -1.70681623
H		  -7.03652723	 2.54809543   -3.32060869
Lu		  -1.58852500	 0.20563000    0.12349400
Lu		   1.35485700	-1.82839300   -0.29287600
Lu		   1.63449100	 1.69535300    0.12345600
N		   0.46358400	 0.00113700    0.03406900
N		  -7.86596545	-2.02509016    0.85263607
O		  -7.54700730	 0.69148643   -1.49546650
O		  -5.64273036	 1.86047421   -1.90572362
C		  -9.78228868	-1.99371797    2.33225010
H		 -10.46595044	-1.63722015    1.59034989
H		 -10.31351043	-2.57449134    3.05709887
H		  -9.31443761	-1.16151241    2.81541598
C		  -7.83953754	-3.49460208    2.76915067
H		  -7.78727789	-4.55364875    2.62566171
H		  -6.85402581	-3.07996241    2.72743066
H		  -8.27450840	-3.28508673    3.72403478
C		  -9.36482649	-3.97041017    0.80979537
H		  -8.89258364	-4.00932529   -0.14956501
H		  -9.25369115	-4.91468495    1.30060501
H		 -10.40518237	-3.75270572    0.68665152
H		  -5.19276024	-1.98678625   -0.99312006
 END

units
length angstrom
END

Basis
 C $ADFRESOURCES/ZORA/TZP/C.1s
Lu $ADFRESOURCES/ZORA/TZP/Lu.4d
 H $ADFRESOURCES/ZORA/TZP/H
 O $ADFRESOURCES/ZORA/TZP/O.1s
 N $ADFRESOURCES/ZORA/TZP/N.1s
End

xc
GGA gradients PBE
Dispersion Grimme3 
END

relativistic scalar zora

scf
 iterations  300
end

geometry
 iterations 300
end

SOLVATION
 SURF Esurf
 SOLV Name=Dichlorobenzene Eps=9.8 Rad=3.54
 CHARGED Method=CONJ Conv=1e-10 Omega=1.0 Iter=1000
End

end input
EOF
 
