#!/bin/bash

#$ -N Sc2C2C88_hept_opt
#$ -cwd
#$-q *13*,*14*
#$ -pe mpi* 12-24


. /home/programes/qq/bin/adf.sh 2012

$DIRAC <$ADFHOME/atomicdata/Dirac/C.1s
rm fort.*

$DIRAC <$ADFHOME/atomicdata/Dirac/Sc.2p
rm fort.*


mv TAPE12 t12rel

$ADFBIN/adf -n1 <<eor
create  C  $ADFRESOURCES/ZORA/TZP/C.1s
xc
GGA gradients becke perdew
end
relativistic scalar zora
corepotentials t12rel   <++
C    1
end
end input
eor
mv TAPE21  t21.C.1s
rm DUMF* SCRTC* TAPE* F*  logfile  *INFO*

$ADFBIN/adf -n1 <<eor
create  Sc  $ADFRESOURCES/ZORA/TZP/Sc.2p
xc
GGA gradients becke perdew
end
relativistic scalar zora
corepotentials t12rel   <++
Sc   2
end
end input
eor
mv TAPE21  t21.Sc.2p
rm DUMF* SCRTC* TAPE* F*  logfile  *INFO*


$ADFBIN/adf <<EOF

title c80 product [a] fine sp

fragments
 C       t21.C.1s
 Sc      t21.Sc.2p
end

charge  0   0

atoms
Sc     12.652360469148    -15.318746378125     -1.938282476860
Sc     11.056268828276    -15.860243842083     -6.599646583907
 C     12.222369025700    -12.107018959959     -5.444358040868
 C     13.426662378249    -12.432720088835     -6.159244769693
 C     14.620744125001    -12.679914792528     -5.422902429883
 C     14.641036724291    -12.647921704293     -3.962475221545
 C     15.660548736680    -13.590316299528     -3.557302690502
 C     15.696325103946    -14.207068299809     -2.272830471829
 C     14.618947421863    -13.813457536901     -1.412283706907
 C     14.145580663810    -14.775120856173     -0.419439187784
 C     12.874866529082    -14.305110241364	0.067476105063
 C     11.848641071950    -15.319626557440	0.259994824488
 C     12.210901028531    -12.189940444756     -3.998082077549
 C     10.691011312978    -14.785090687212     -0.367017204605
 C	9.637071260890    -15.594412054202     -0.766543292347
 C	8.761157566821    -15.087732283980     -1.774686320308
 C	9.054157124924    -13.940094109736     -2.599114139484
 C	8.369780757414    -14.064327692705     -3.861417346317
 C	8.899720175454    -13.488104058890     -5.017514194217
 C	8.696434784086    -14.056435882820     -6.317202618611
 C	9.640059771568    -13.872798577538     -7.384592429854
 C     10.758937287122    -13.036976105486     -7.187428377213
 C     11.919920863809    -13.399166580934     -7.905086034538
 C     13.448269176707    -12.387016377015     -3.205004594122
 C     13.220362014431    -13.119488623256     -7.431622777139
 C     14.163066109339    -14.089357035185     -7.936962120839
 C     15.213229296442    -14.460185847201     -7.039230333135
 C     15.524793632353    -13.711936727793     -5.883922845608
 C     16.169540842952    -14.236933330148     -4.719680646421
 C     16.459204092049    -15.619942343263     -4.647282982655
 C     16.542761049019    -16.285645584675     -3.410569000751
 C     16.145294570933    -15.615423566050     -2.214508996847
 C     15.626944341790    -16.598622986165     -1.266608012490
 C     14.554517932647    -16.200745854631     -0.361058037459
 C     13.476672346790    -13.012518360913     -1.866404813231
 C     13.453736803784    -17.205311456942     -0.113671001937
 C     12.075174964849    -16.771573633177	0.185658230381
 C     10.928918886415    -17.593365004032     -0.077559314843
 C	9.760637825423    -16.997278360086     -0.615852392577
 C	9.209551382457    -17.875601851595     -1.615059155183
 C	8.239967137496    -17.398116693265     -2.591593399953
 C	8.007258998234    -15.968155717585     -2.656171347350
 C	7.767559143519    -15.335688201861     -3.925395491498
 C	7.773370201107    -16.095576658214     -5.140428762036
 C	8.204302558967    -15.404070493655     -6.380999455353
 C     12.396267995469    -13.324792954594     -0.938012408582
 C	8.782068462056    -16.054565349245     -7.513640000314
 C	9.659282850213    -15.072599131927     -8.212742393739
 C     10.909269909221    -15.519930868937     -8.816678413303
 C     12.029602908019    -14.640955225588     -8.683818868827
 C     13.387070319300    -15.091074028249     -8.558063737563
 C     13.716376306599    -16.485541005705     -8.454109468875
 C     14.789631791365    -16.820319369279     -7.583386598359
 C     15.649783792797    -15.851264827168     -6.997599394850
 C     16.261705004440    -16.422669073448     -5.812835482046
 C     15.708931015015    -17.764397624215     -5.646621635996
 C     11.008002596760    -13.592268905382     -1.182743313685
 C     15.511951538401    -18.348080816706     -4.397502687286
 C     16.056961451880    -17.613789883587     -3.296820570714
 C     15.622091867498    -17.912496200856     -1.987925632427
 C     14.623369064154    -18.843448384128     -1.725274588368
 C     13.628092565747    -18.527976000782     -0.695144000329
 C     12.448631013861    -19.257986830826     -1.135036849896
 C     11.173395256532    -18.797489826210     -0.827997778477
 C     10.132548083927    -18.953505504571     -1.771735118594
 C     10.342492765418    -19.469866873484     -3.101912364721
 C	9.382168457482    -19.110725280347     -4.057251801118
 C     10.249376635932    -13.170948096733     -2.415262896523
 C	8.357746417187    -18.128848821848     -3.811292160297
 C	8.063720299733    -17.500059903542     -5.055087250573
 C	8.766180835346    -18.173911017473     -6.140288179761
 C	9.189489670411    -17.463179186530     -7.335677003911
 C     10.409730424726    -17.841262398398     -7.946506410381
 C     11.263001436230    -16.991366412107     -8.765660160367
 C     12.593959669903    -17.379105583933     -8.420944791624
 C     12.592069916022    -18.551061929751     -7.523525086610
 C     13.661044097671    -18.802376042527     -6.604167909248
 C     14.828906552766    -18.011650599355     -6.778014443829
 C     10.788769576684    -12.534269501529     -3.607922364541
 C     13.386396443633    -19.403493334982     -5.289043602457
 C     14.365825157139    -19.235058580528     -4.177097487908
 C     14.001327272908    -19.531239767825     -2.850080023437
 C     12.650316738705    -19.799043545245     -2.524760015726
 C     11.644379149711    -19.898812856868     -3.562591786969
 C     12.007090891260    -19.729755636618     -4.989164477556
 C     10.943953024804    -19.436639113073     -5.951925526998
 C     11.234366982618    -18.800804210884     -7.185134093778
 C	9.624888490720    -19.190930719706     -5.494901587949
 C     12.168073300141    -15.666103873610     -4.778401676687
 C     10.001258076145    -12.561680977544     -4.825736513520
 C     13.141193549539    -15.477274831091     -4.017525678297
 C     10.906191321144    -12.359490421585     -5.944804745715
end 

units
length angstrom
END

xc
GGA gradients becke perdew
END

relativistic scalar zora
corepotentials t12rel   <++
 C      1
 Sc     2
end

scf
 iterations  500
end

geometry 
iterations 500
end



eprint
 EIGVAL  20 20
 SFO NOOVL, NOEIG
 ORBPOP 20 20
 subend
end

end input
EOF
 


