#!/bin/bash

#$ -N s230-ns
#$ -cwd
#$ -pe mpi* 12

. /home/programes/qq/bin/adf.sh 2013

cd $TMPDIR

$ADFBIN/adf <<eor

title 5Mo2Mncl2

modifystartpotential
 Cr.1 0.5 // 0.1
 Cr.2 0.1 // 0.5
end
Symmetry nosym

ATOMS
Cr.1    -0.01711773     -0.05857179     -2.21330400
Cr.2    0.01137094      -0.00461879     -0.21778334
Zn      -0.02186636     0.07786997      2.56054740
Cl      -0.07057414     -0.19523697     -4.89980064
Cl      -0.03103229     0.19085881      4.80551855
N       1.94272986      0.78692813      -2.22735081
N       1.45990941      1.40560844      -0.06334639
N       0.78431821      1.99745462      2.04887469
N       -1.97581214     -0.86569290     -2.09735790
N       -1.39168494     -1.44870836     0.04585248
N       -0.80129832     -1.87557679     2.22857973
N       1.96332384      -0.78465247     2.11647583
N       1.46465805      -1.40496231     -0.04346494
N       0.77356885      -1.99907756     -2.15002757
N       -1.96162612     0.85494621      2.01895728
N       -1.39720475     1.43986857      -0.12900843
N       -0.82633292     1.86866501      -2.31654363
C       2.80268948      0.66877689      -3.25992138
C       4.10801279      1.10576941      -3.21793071
C       4.57486883      1.67486877      -2.04548150
C       3.70914343      1.82106906      -0.96875024
C       2.37470222      1.37653446      -1.08395245
C       1.46380890      2.34631708      0.92675283
C       2.02916167      3.63481479      0.82105621
C       1.83068552      4.54888095      1.82447467
C       1.08910196      4.20014105      2.94417075
C       0.58759890      2.92226669      3.01501791
C       -2.89033132     -0.74289434     -3.08382151
C       -4.17167995     -1.24059192     -3.00657652
C       -4.54343006     -1.89440499     -1.82884531
C       -3.64710076     -2.00927698     -0.79179318
C       -2.34466607     -1.48090598     -0.94469346
C       -1.39281574     -2.32962357     1.09184482
C       -1.85369735     -3.66495385     1.02759247
C       -1.72872411     -4.48091902     2.12952525
C       -1.13576311     -4.00156386     3.29611091
C       -0.67953919     -2.70420990     3.28918459
C       2.83140703      -0.66363221     3.14189180
C       4.13778173      -1.09628860     3.08908793
C       4.59680048      -1.66385075     1.91280533
C       3.72267919      -1.81293966     0.84327754
C       2.38776896      -1.37283692     0.96953165
C       1.46348254      -2.34566644     -1.03357545
C       2.03396646      -3.63227836     -0.93258152
C       1.83022462      -4.54701230     -1.93433468
C       1.07824104      -4.20075213     -3.04784695
C       0.57192812      -2.92455102     -3.11452146
C       -2.86753283     0.72912526      3.01295799
C       -4.15112268     1.22256433      2.94633260
C       -4.53478106     1.87512322      1.77172900
C       -3.64745610     1.99295656      0.72729202
C       -2.34205273     1.46891529      0.86939508
C       -1.40992181     2.32076080      -1.17494343
C       -1.87468699     3.65455426      -1.10685864
C       -1.76155260     4.47091474      -2.20977725
C       -1.17668332     3.99351511      -3.38123947
C       -0.71611236     2.69768327      -3.37810895
H       2.49787324      0.26995112      -4.04256993
H       4.66245579      1.02060753      -3.96013480
H       5.45903078      1.95576960      -1.97917519
H       4.00652290      2.20949995      -0.17715393
H       2.53391992      3.86328037      0.07388788
H       2.19216219      5.40253604      1.75451748
H       0.93655849      4.81263578      3.62696675
H       0.08944553      2.68255785      3.76318728
H       -2.63949162     -0.29549564     -3.86010203
H       -4.76891105     -1.14521597     -3.71324942
H       -5.39790543     -2.25176321     -1.74580251
H       -3.89451725     -2.42904995     -0.00004270
H       -2.23841956     -3.99049451     0.24554853
H       -2.04122903     -5.35579047     2.09491088
H       -1.05161947     -4.53912580     4.05073096
H       -0.26525689     -2.37913621     4.05601896
H       2.53175929      -0.26581002     3.92704300
H       4.69806564      -1.00927596     3.82667673
H       5.48131093      -1.94181510     1.83917619
H       4.01478186      -2.20039185     0.04924060
H       2.54565011      -3.85905636     -0.18962156
H       2.19510072      -5.39946145     -1.86738480
H       0.92208358      -4.81375940     -3.72936484
H       0.06680347      -2.68650789     -3.85853696
H       -2.60878960     0.28257260      3.78712868
H       -4.74216176     1.12521553      3.65792528
H       -5.39109666     2.22964106      1.69576937
H       -3.90281261     2.41189565      -0.06237634
H       -2.25399919     3.97882641      -0.32165136
H       -2.07666344     5.34474419      -2.17256437
H       -1.10057655     4.53134310      -4.13652300
H       -0.30711685     2.37397732      -4.14835144
END

unrestricted

CHARGE 0.0 0.0

allow badscf

RELATIVISTIC Scalar ZORA

INTEGRATION 7 7 7

units
 length angstrom
END


BASIS
Cl DZP/Cl.2p
C DZP/C.1s
N DZP/N.1s
Cr.1 TZP/Cr.2p
Cr.2 TZP/Cr.2p
Zn TZP/Zn.2p
H DZP/H
END

XC
GGA BLYP
END

GEOMETRY
    optim cartesian
END

constraints
 dist 1 2 2.3

SCF
mixing 0.03
lshift 0.02
END

End Input
eor

