#!/bin/bash

#$ -N lu3c80-ts-prima
#$ -cwd
#$ -q *18*
#$ -pe mpi* 20

source /etc/profile.d/modules.sh

module load apps/adf/2018.106

$ADFBIN/quild <<EOF

title c66cl10 iso 4348 geometry optimization

charge  0   0

atoms
C		  -5.40506300	-0.22667400    0.06371400
C		  -6.11289200	-1.54000900    0.24253000
C		  -6.09562800	-3.66496000    1.28211000
C		  -6.21072200	 0.77870900   -0.50547100
C		  -5.97055700	 2.11397300   -0.53155600
C		  -5.91002500	 4.55461100   -0.06530800
C		   3.60066900	-0.05574800   -2.76075900
C		  -2.49894100	-2.72810700    0.42156500
C		   3.57418400	 2.79875800   -0.48345100
C		  -0.40040300	-3.71462500    1.40702800
C		  -3.99126600	 0.00666000    0.50773500
C		   4.33004100	-1.39710800   -0.38719500
C		   2.07165400	-0.70260000    3.73513800
C		  -1.68319800	-2.07669400    2.68968700
C		  -2.07041800	 3.09862300   -0.58518700
C		   3.98003600	 2.14004500    0.72742100
C		  -0.99982200	 0.71820500   -3.76390000
C		  -0.89589600	 2.77449700   -2.69394500
C		   4.48247700	 0.78227400    0.72716200
C		  -3.00434400	-2.14429100   -0.79680600
C		  -1.35514400	-3.60500100    0.33916700
C		   0.89849000	-4.01886900    0.84187600
C		  -2.66427700	-1.97185000    1.63410200
C		  -0.53091000	-2.91462700    2.57948000
C		   1.22025300	-1.04705900   -3.94575700
C		   2.12388200	-3.56202600    1.44796400
C		   1.60205900	 2.94482600   -2.64477100
C		  -3.70846900	-0.84697500   -0.87934900
C		   0.73734900	-1.21228200    3.87876600
C		  -2.20778500	-2.29313600   -1.99021900
C		  -3.15342900	-0.15563200   -2.05758600
C		  -2.68723900	 2.10858600    1.41704100
C		   2.68786700	 0.83796600   -3.42644200
C		  -1.22266300	-0.67735800   -3.62038100
C		   3.31486500	-1.45112400   -2.64912800
C		  -1.04438500	-3.13390000   -2.07206800
C		  -0.02054000	-2.76485700   -2.98344600
C		  -2.29260900	-1.08113700   -2.75199700
C		   3.76029800	-2.15936800   -1.46617200
C		   3.25316900	-3.26478400    0.56358600
C		   0.66626900	-2.48556500    3.21231200
C		  -3.40628700	 1.41679900    0.36995600
C		  -0.14597600	 1.06767700    3.89872600
C		   2.75241000	 2.11341200   -2.76849100
C		   1.37583100	-3.01087600   -2.68059700
C		   3.81992100	-1.23861200    2.04283800
C		  -0.65263300	-3.82585500   -0.89408500
C		   0.39989400	 2.50893200   -3.27192600
C		   2.13459700	-1.93452200   -3.28400300
C		   3.10287400	-3.34509800   -0.91454900
C		   0.20333400	 3.96883400   -0.85799500
C		  -2.95788600	 1.99725400   -0.87946800
C		  -0.68334000	 3.62080600    1.43192200
C		  -1.76696500	 1.66703700   -2.99868100
C		   1.49662300	 3.74790100   -1.44429300
C		   3.70242000	 2.02261200   -1.68698200
C		  -1.61328100	-0.81108200    3.34747600
C		   0.37002800	 4.11541400    0.56891300
C		  -2.80310800	 1.24515100   -2.09655700
C		  -0.38924200	-0.33776000    3.91874200
C		  -1.90649400	 3.16775200    0.83342000
C		   4.56624200	 0.02382100   -0.47543000
C		   3.28777700	 2.35931600    1.98563200
C		  -0.30048000	 3.02570500    2.66050200
C		   3.36082500	 1.12157600    2.73432000
C		   0.74491100	-4.09496300   -0.60092600
C		   3.99870900	-2.04621500    0.85311300
C		   2.50230100	 3.78735100   -0.39191400
C		   4.22415400	 0.67303100   -1.68759500
C		   2.16486400	 3.26667900    2.08981200
C		   0.33307900	 1.23591500   -3.93790300
C		   1.10434400	 2.80010000    2.94479600
C		   2.82403400	-1.65602400    2.96250400
C		   1.96118100	-2.77111200    2.63867900
C		   4.11022200	 0.16227700    1.96652300
C		  -2.54492000	 0.07461000    2.70139500
C		   1.79649700	 4.03824000    0.89334200
C		  -1.00554400	 3.46296500   -1.46112900
C		   1.18542000	 1.57716300    3.71599000
C		  -1.07105200	 1.96251400    3.25238900
C		  -0.10952100	-1.55990300   -3.75763000
C		   1.80870000	-3.71565000   -1.50206100
C		   1.46017700	 0.36333400   -3.97845100
C		   2.30191400	 0.70058400    3.59423200
C		  -2.25505800	 1.47379800    2.62274000
C		  -3.26141200	-0.65817000    1.67799500
H		  -5.42774300	-4.19680500    1.96480300
H		  -6.17487500	-4.19094200    0.32305600
H		  -7.09039100	-3.54073000    1.72524400
Lu		  -1.58843100	-0.20415500   -0.12555900
Lu		   1.35473700	 1.82590900    0.30190200
Lu		   1.63364400	-1.69531100   -0.13365500
N		   0.46339400	-0.00158200   -0.03306500
N		  -5.87261200	 3.28227400   -0.73875700
O		  -7.18340500	-1.79721500   -0.29846200
O		  -5.47175300	-2.36481200    1.08486600
H		  -7.19086700	 0.47393800   -0.88117100
C		  -6.95348430	 5.44825710   -0.76114515
H		  -6.87511898	 6.44701916   -0.38533507
H		  -6.77548306	 5.44918865   -1.81623505
H		  -7.93485153	 5.06947315   -0.56533639
C		  -4.53031675	 5.22176434   -0.21667367
H		  -4.25347765	 5.23807537   -1.25011165
H		  -4.57575562	 6.22364318    0.15625274
H		  -3.80308891	 4.66711586    0.33866832
C		  -6.25995516	 4.38059407    1.42427818
H		  -7.20933362	 3.89514639    1.51327868
H		  -5.50889446	 3.78510760    1.89988694
H		  -6.30477059	 5.34062046    1.89464071
 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
 ts
 iterations 299
end

quild
 tsrc
  dist 1 11
  dist 1 28
  dist 11 28
 subend
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
 
