mirror of https://github.com/abinit/abinit.git
223 lines
12 KiB
Plaintext
223 lines
12 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 100401
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Sttained Si elastic constants test
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usepaw 0
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natom 2
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nkpt 16
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nsppol 1
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nsym 4
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ntypat 1
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occopt 1
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nband 4
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acell 0.10215000000000D+02 0.10215000000000D+02 0.97000000000000D+01
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amu 0.28085500000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.50000000000000D+01
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ecutsm 0.00000000000000D+00
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intxc 0
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iscf 5
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ixc 1
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kpt 0.00000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 16 16 16
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nspden 1
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nspinor 1
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occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
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0.20000000000000D+01
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rprim 0.24989580000000D-01 0.49937513000000D+00 0.50000000000000D+00
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0.49937513000000D+00 0.24989580000000D-01 0.50000000000000D+00
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0.52436470000000D+00 0.52436470000000D+00 0.00000000000000D+00
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dfpt_sciss 0.00000000000000D+00
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spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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symafm 1 1 1 1
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symrel 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1
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0 1 0 1 0 0 0 0 1
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tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.25000000000070D+00 0.25000000000070D+00 0.25000000000556D+00
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0.25000000000070D+00 0.25000000000070D+00 0.25000000000556D+00
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-0.43368086899420D-18 0.43368086899420D-18 0.00000000000000D+00
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tolwfr 0.10000000000000D+01
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tphysel 0.00000000000000D+00
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tsmear 0.40000000000000D-01
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typat 1 1
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wtk 0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.62500000000000D-01
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xred 0.32588142207000D-02 0.32588142207000D-02 0.28033396556001D-03
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0.24674118578000D+00 0.24674118578000D+00 0.24971966604000D+00
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znucl 0.14000000000000D+02
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zion 0.40000000000000D+01
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Description of the potentials (KB energies)
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vrsio8 (for pseudopotentials)=100401
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usepaw = 0
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dimekb = 2 lmnmax= 2
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Atom type= 1 pspso= 0 nekb= 2
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iln lpsang iproj ekb(:)
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1 0 1 3.2879487E+00 0.0000000E+00
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2 1 1 0.0000000E+00 1.8498858E+00
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**** Database of total energy derivatives ****
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Number of data blocks= 3
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Total energy - # elements : 1
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-0.88455152253561D+01 0.00000000000000D+00
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1st derivatives - # elements : 12
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1 1 -0.15153108401600D-02 0.00000000000000D+00
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2 1 -0.15153108401600D-02 0.00000000000000D+00
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3 1 -0.17940123987738D-02 0.00000000000000D+00
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1 2 0.15153108401600D-02 0.00000000000000D+00
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2 2 0.15153108401600D-02 0.00000000000000D+00
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3 2 0.17940123987738D-02 0.00000000000000D+00
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1 5 -0.12131666218972D-03 0.00000000000000D+00
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2 5 -0.12131666218972D-03 0.00000000000000D+00
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3 5 -0.15933261222040D-04 0.00000000000000D+00
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1 6 0.71466592495568D-04 0.00000000000000D+00
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2 6 0.71466592495568D-04 0.00000000000000D+00
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3 6 0.13590286604560D-03 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 108
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.79697868660066D+01 0.71441139055848D-34
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2 1 1 1 0.42861572535478D+01 -0.84360335184980D-35
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3 1 1 1 0.39892451121042D+01 0.18281238989343D-34
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1 2 1 1 -0.79697865395898D+01 0.12542526841252D-16
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2 2 1 1 -0.42861569782108D+01 0.88829066437379D-17
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3 2 1 1 -0.39892449452829D+01 -0.70756749757743D-17
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1 1 2 1 0.42861572535478D+01 -0.84360335184980D-35
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2 1 2 1 0.79697868660065D+01 -0.11127080051801D-35
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3 1 2 1 0.39892447067757D+01 0.31311193376810D-34
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1 2 2 1 -0.42861569782108D+01 0.88829066437379D-17
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2 2 2 1 -0.79697865395898D+01 0.99091113690010D-17
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3 2 2 1 -0.39892450324082D+01 -0.19062528936157D-16
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1 1 3 1 0.39892447067757D+01 0.18281238989343D-34
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2 1 3 1 0.39892447067757D+01 0.31311193376810D-34
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3 1 3 1 0.77887115127403D+01 -0.76191524498510D-35
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1 2 3 1 -0.39892450324082D+01 -0.70756749757743D-17
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2 2 3 1 -0.39892450324082D+01 -0.19062528936157D-16
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3 2 3 1 -0.77887105864780D+01 0.36253119144061D-18
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1 1 1 2 -0.79697865395898D+01 -0.12542526841252D-16
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2 1 1 2 -0.42861569782108D+01 -0.88829066437379D-17
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3 1 1 2 -0.39892450324082D+01 0.70756749757743D-17
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1 2 1 2 0.79697868660065D+01 0.34917064571396D-32
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2 2 1 2 0.42861572535478D+01 -0.19212162324551D-32
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3 2 1 2 0.39892451121042D+01 0.63417944849913D-32
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1 1 2 2 -0.42861569782108D+01 -0.88829066437379D-17
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2 1 2 2 -0.79697865395898D+01 -0.99091113690010D-17
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3 1 2 2 -0.39892450324082D+01 0.19062528936157D-16
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1 2 2 2 0.42861572535478D+01 -0.19212162324551D-32
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2 2 2 2 0.79697868660066D+01 -0.82985981147161D-32
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3 2 2 2 0.39892447067757D+01 0.41310575259469D-32
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1 1 3 2 -0.39892449452829D+01 0.70756749757743D-17
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2 1 3 2 -0.39892450324082D+01 0.19062528936157D-16
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3 1 3 2 -0.77887105864780D+01 -0.36253119144061D-18
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1 2 3 2 0.39892447067757D+01 0.63417944849913D-32
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2 2 3 2 0.39892447067757D+01 0.41310575259469D-32
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3 2 3 2 0.77887115127403D+01 0.22399825870653D-32
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1 1 1 5 0.10483383957220D+00 0.00000000000000D+00
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2 1 1 5 0.22054835480121D+00 0.00000000000000D+00
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3 1 1 5 0.15255467723697D+00 0.00000000000000D+00
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1 2 1 5 -0.10483383957219D+00 0.00000000000000D+00
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2 2 1 5 -0.22054835480122D+00 0.00000000000000D+00
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3 2 1 5 -0.15255467723697D+00 0.00000000000000D+00
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1 5 1 5 0.16695427103882D+01 0.00000000000000D+00
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2 5 1 5 0.75076388177576D+00 0.00000000000000D+00
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3 5 1 5 0.67349154333423D+00 0.00000000000000D+00
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1 6 1 5 -0.13659454716030D-01 0.00000000000000D+00
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2 6 1 5 0.81790009342557D-03 0.00000000000000D+00
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3 6 1 5 -0.31260002452446D-01 0.00000000000000D+00
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1 1 2 5 0.22054831349852D+00 0.00000000000000D+00
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2 1 2 5 0.10483376290623D+00 0.00000000000000D+00
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3 1 2 5 0.15255461561954D+00 0.00000000000000D+00
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1 2 2 5 -0.22054831349851D+00 0.00000000000000D+00
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2 2 2 5 -0.10483376290624D+00 0.00000000000000D+00
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3 2 2 5 -0.15255461561955D+00 0.00000000000000D+00
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1 5 2 5 0.75076393030726D+00 0.00000000000000D+00
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2 5 2 5 0.16695427448202D+01 0.00000000000000D+00
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3 5 2 5 0.67349159254319D+00 0.00000000000000D+00
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1 6 2 5 0.81793258777589D-03 0.00000000000000D+00
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2 6 2 5 -0.13659439217062D-01 0.00000000000000D+00
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3 6 2 5 -0.31259968992309D-01 0.00000000000000D+00
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1 1 3 5 0.31138661516488D+00 0.00000000000000D+00
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2 1 3 5 0.31138661515671D+00 0.00000000000000D+00
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3 1 3 5 0.15906259381286D+00 0.00000000000000D+00
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1 2 3 5 -0.31138661516487D+00 0.00000000000000D+00
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2 2 3 5 -0.31138661515671D+00 0.00000000000000D+00
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3 2 3 5 -0.15906259381286D+00 0.00000000000000D+00
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1 5 3 5 0.67349158887589D+00 0.00000000000000D+00
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2 5 3 5 0.67349158887218D+00 0.00000000000000D+00
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3 5 3 5 0.18332711573341D+01 0.00000000000000D+00
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1 6 3 5 -0.28406981889655D-01 0.00000000000000D+00
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2 6 3 5 -0.28406981883400D-01 0.00000000000000D+00
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3 6 3 5 -0.15989994929603D-01 0.00000000000000D+00
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1 1 1 6 0.20670712042257D+00 0.00000000000000D+00
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2 1 1 6 -0.10374755221477D+01 0.00000000000000D+00
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3 1 1 6 -0.10161038976690D+01 0.00000000000000D+00
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1 2 1 6 -0.20670712042257D+00 0.00000000000000D+00
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2 2 1 6 0.10374755221477D+01 0.00000000000000D+00
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3 2 1 6 0.10161038976690D+01 0.00000000000000D+00
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1 5 1 6 -0.13659421860768D-01 0.00000000000000D+00
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2 5 1 6 0.81794659599586D-03 0.00000000000000D+00
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3 5 1 6 -0.28406982600392D-01 0.00000000000000D+00
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1 6 1 6 0.10707394031679D+01 0.00000000000000D+00
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2 6 1 6 -0.42995519612927D-01 0.00000000000000D+00
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3 6 1 6 -0.24958787939109D-01 0.00000000000000D+00
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1 1 2 6 -0.10374754578930D+01 0.00000000000000D+00
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2 1 2 6 0.20670717884940D+00 0.00000000000000D+00
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3 1 2 6 -0.10161040024311D+01 0.00000000000000D+00
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1 2 2 6 0.10374754578930D+01 0.00000000000000D+00
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2 2 2 6 -0.20670717884939D+00 0.00000000000000D+00
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3 2 2 6 0.10161040024311D+01 0.00000000000000D+00
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1 5 2 6 0.81795077250506D-03 0.00000000000000D+00
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2 5 2 6 -0.13659406859893D-01 0.00000000000000D+00
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3 5 2 6 -0.28406980364835D-01 0.00000000000000D+00
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1 6 2 6 -0.42995508789496D-01 0.00000000000000D+00
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2 6 2 6 0.10707395323332D+01 0.00000000000000D+00
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3 6 2 6 -0.24958851769450D-01 0.00000000000000D+00
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1 1 3 6 -0.10698091813424D+01 0.00000000000000D+00
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2 1 3 6 -0.10698091813453D+01 0.00000000000000D+00
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3 1 3 6 0.11160138567567D+00 0.00000000000000D+00
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1 2 3 6 0.10698091813424D+01 0.00000000000000D+00
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2 2 3 6 0.10698091813453D+01 0.00000000000000D+00
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3 2 3 6 -0.11160138567568D+00 0.00000000000000D+00
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1 5 3 6 -0.31259992009696D-01 0.00000000000000D+00
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2 5 3 6 -0.31259992009769D-01 0.00000000000000D+00
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3 5 3 6 -0.15989981728052D-01 0.00000000000000D+00
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1 6 3 6 -0.24958775535982D-01 0.00000000000000D+00
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2 6 3 6 -0.24958775537904D-01 0.00000000000000D+00
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3 6 3 6 0.10736397171551D+01 0.00000000000000D+00
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List of bloks and their characteristics
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Total energy - # elements : 1
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1st derivatives - # elements : 12
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2nd derivatives (non-stat.) - # elements : 108
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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