mirror of https://github.com/abinit/abinit.git
475 lines
28 KiB
Plaintext
475 lines
28 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 100401
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Note : temporary (transfer) database
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usepaw 1
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natom 4
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nkpt 8
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nsppol 1
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nsym 12
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ntypat 2
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occopt 7
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nband 10
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acell 0.75389648144000D+01 0.75389648144000D+01 0.12277795374000D+02
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amu 0.26981539000000D+02 0.74921590000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.60000000000000D+01
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pawecutdg 0.60000000000000D+01
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ecutsm 0.50000000000000D+00
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intxc 0
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iscf 7
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ixc 7
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kpt 0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 18 18 30
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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 0.20000000000000D+01 0.20000000000000D+01
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0.20000000000000D+01 0.20000000000000D+01 0.00000000000000D+00
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0.00000000000000D+00
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rprim 0.86602540378444D+00 0.50000000000000D+00 0.00000000000000D+00
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-0.86602540378444D+00 0.50000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.10000000000000D+01
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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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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 1 1 1 1 1 1 1 1
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symrel 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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1 1 0 -1 0 0 0 0 1
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-1 0 0 1 1 0 0 0 1
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0 1 0 -1 -1 0 0 0 1
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-1 -1 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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-1 -1 0 1 0 0 0 0 1
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1 0 0 -1 -1 0 0 0 1
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0 -1 0 1 1 0 0 0 1
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1 1 0 0 -1 0 0 0 1
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tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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-0.11102230246252D-15 0.00000000000000D+00 0.00000000000000D+00
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-0.11102230246252D-15 0.00000000000000D+00 0.00000000000000D+00
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-0.11102230246252D-15 -0.11102230246252D-15 0.50000000000000D+00
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-0.11102230246252D-15 -0.11102230246252D-15 0.50000000000000D+00
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-0.11102230246252D-15 -0.11102230246252D-15 0.00000000000000D+00
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-0.11102230246252D-15 -0.11102230246252D-15 0.00000000000000D+00
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0.00000000000000D+00 -0.11102230246252D-15 0.50000000000000D+00
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0.00000000000000D+00 -0.11102230246252D-15 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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tolwfr 0.10000000000000D+01
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tphysel 0.00000000000000D+00
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tsmear 0.50000000000000D-02
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typat 1 1 2 2
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wtk 0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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0.12500000000000D+00 0.12500000000000D+00
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xred 0.33333333333333D+00 0.66666666666667D+00 0.00000000000000D+00
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0.66666666666667D+00 0.33333333333333D+00 0.50000000000000D+00
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0.33333333333333D+00 0.66666666666667D+00 0.37608588373000D+00
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0.66666666666667D+00 0.33333333333333D+00 0.87608588373000D+00
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znucl 0.13000000000000D+02 0.33000000000000D+02
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zion 0.30000000000000D+01 0.50000000000000D+01
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Description of the PAW dataset(s)
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vrsio8 (for pseudopotentials)=100401
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usepaw = 1
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Atom type= 1 basis_size= 4 lmn_size= 8
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Basis functions= 0 0 1 1
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r_PAW= 2.015 shape_type= 2 r_shape= 2.015
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Dij0= (only the 12 values different from zero)
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i j Dij0 i j Dij0 i j Dij0 i j Dij0
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1 1 2.85637E-01 1 2 -5.41949E-02 2 2 1.45775E+01 3 3 1.01040E-01
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4 4 1.01040E-01 5 5 1.01040E-01 3 6 -1.57377E-01 6 6 6.16903E-01
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4 7 -1.57377E-01 7 7 6.16903E-01 5 8 -1.57377E-01 8 8 6.16903E-01
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Atom type= 2 basis_size= 4 lmn_size= 8
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Basis functions= 0 0 1 1
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r_PAW= 2.209 shape_type= 2 r_shape= 2.209
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Dij0= (only the 12 values different from zero)
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i j Dij0 i j Dij0 i j Dij0 i j Dij0
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1 1 7.97710E-02 1 2 -4.21889E-02 2 2 1.33578E+00 3 3 -2.41306E-02
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4 4 -2.41306E-02 5 5 -2.41306E-02 3 6 4.48673E-02 6 6 -5.82666E-02
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4 7 4.48673E-02 7 7 -5.82666E-02 5 8 4.48673E-02 8 8 -5.82666E-02
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**** Database of total energy derivatives ****
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Number of data blocks= 1
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2nd derivatives (non-stat.) - # elements : 363
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.59174333884746D+01 0.00000000000000D+00
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1 1 2 1 -0.29587166942373D+01 0.00000000000000D+00
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1 1 3 1 0.92757386188528D-14 0.00000000000000D+00
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1 1 1 2 0.59985903338351D-01 -0.11114987116569D-16
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1 1 2 2 -0.29992951669175D-01 -0.80799946229929D-17
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1 1 3 2 -0.12426321462322D-15 0.23328523252124D-16
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1 1 1 3 -0.29989221825434D+00 -0.22642872337338D-15
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1 1 2 3 0.14994610912717D+00 0.32642421968065D-16
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1 1 3 3 -0.20010285401164D-14 -0.63899067818992D-16
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1 1 1 4 -0.55386210891936D+01 -0.81379720311564D-16
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1 1 2 4 0.27693105445968D+01 0.19056735796356D-15
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1 1 3 4 -0.71504468641131D-14 -0.22477110307109D-16
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1 1 1 6 -0.12308317025863D+02 0.00000000000000D+00
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1 1 2 6 -0.10067405242786D-10 0.00000000000000D+00
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1 1 3 6 -0.95877646100195D-12 0.00000000000000D+00
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1 1 1 7 -0.83780918464009D+00 0.00000000000000D+00
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1 1 2 7 0.83780925177320D+00 0.00000000000000D+00
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1 1 3 7 0.54981116676546D-11 0.00000000000000D+00
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1 1 1 8 0.39920451767822D+00 0.00000000000000D+00
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1 1 2 8 0.69142071934738D+00 0.00000000000000D+00
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1 1 3 8 0.48370057546088D+00 0.00000000000000D+00
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2 1 1 1 -0.29587166942373D+01 0.00000000000000D+00
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2 1 2 1 0.59174333884746D+01 0.00000000000000D+00
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2 1 3 1 -0.53006404025495D-14 0.00000000000000D+00
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2 1 1 2 -0.29992951669175D-01 -0.80799946229929D-17
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2 1 2 2 0.59985903338353D-01 0.48377428949603D-16
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2 1 3 2 -0.41047972031437D-15 0.20117005113729D-16
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2 1 1 3 0.14994610912717D+00 0.32642421968065D-16
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2 1 2 3 -0.29989221825434D+00 -0.13321032871779D-16
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2 1 3 3 0.14912459014044D-14 0.11062558411528D-15
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2 1 1 4 0.27693105445968D+01 0.19056735796356D-15
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2 1 2 4 -0.55386210891936D+01 0.10622672922201D-16
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2 1 3 4 0.42198742214606D-14 -0.75765381764894D-16
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2 1 1 6 0.12919136391463D-10 0.00000000000000D+00
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2 1 2 6 -0.12308317025815D+02 0.00000000000000D+00
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2 1 3 6 0.11338083250045D-11 0.00000000000000D+00
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2 1 1 7 0.83780918465522D+00 0.00000000000000D+00
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2 1 2 7 -0.83780925177896D+00 0.00000000000000D+00
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2 1 3 7 0.10543509940159D-10 0.00000000000000D+00
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2 1 1 8 0.39920451766626D+00 0.00000000000000D+00
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2 1 2 8 -0.69142071934596D+00 0.00000000000000D+00
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2 1 3 8 0.48370056108603D+00 0.00000000000000D+00
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3 1 1 1 0.92757386188540D-14 0.00000000000000D+00
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3 1 2 1 -0.53006404025530D-14 0.00000000000000D+00
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3 1 3 1 0.16275641857778D+02 0.00000000000000D+00
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3 1 1 2 -0.12426321462127D-15 0.23328523252124D-16
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3 1 2 2 -0.41047972031147D-15 0.20117005113729D-16
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3 1 3 2 -0.27558614784073D+01 -0.23520399374824D-16
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3 1 1 3 -0.20010285401167D-14 -0.63899067818992D-16
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3 1 2 3 0.14912459014052D-14 0.11062558411528D-15
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3 1 3 3 -0.81253364031997D+01 -0.10460866496252D-14
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3 1 1 4 -0.71504468641125D-14 -0.22477110307109D-16
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3 1 2 4 0.42198742214575D-14 -0.75765381764894D-16
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3 1 3 4 -0.52606235966139D+01 0.94596692148418D-15
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3 1 1 6 -0.10998337657275D-10 0.00000000000000D+00
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3 1 2 6 -0.95315318138576D-11 0.00000000000000D+00
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3 1 3 6 -0.41263153782825D+01 0.00000000000000D+00
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3 1 1 7 0.79291324024905D+00 0.00000000000000D+00
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3 1 2 7 0.79291331954326D+00 0.00000000000000D+00
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3 1 3 7 -0.20544952099499D+01 0.00000000000000D+00
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3 1 1 8 -0.36862442942114D-10 0.00000000000000D+00
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3 1 2 8 -0.25447958856082D-09 0.00000000000000D+00
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3 1 3 8 0.43514436359555D-07 0.00000000000000D+00
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1 2 1 1 0.59985903338351D-01 0.11114987116569D-16
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1 2 2 1 -0.29992951669175D-01 0.80799946229929D-17
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1 2 3 1 -0.12426321462151D-15 -0.23328523252124D-16
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1 2 1 2 0.59174333884746D+01 0.00000000000000D+00
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1 2 2 2 -0.29587166942373D+01 0.00000000000000D+00
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1 2 3 2 -0.23335941769151D-14 0.00000000000000D+00
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1 2 1 3 -0.55386210891936D+01 0.41893985323047D-16
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1 2 2 3 0.27693105445968D+01 0.13182289297041D-16
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1 2 3 3 0.48382211611374D-14 -0.35226433112105D-16
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1 2 1 4 -0.29989221825434D+00 0.34969010530726D-15
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1 2 2 4 0.14994610912717D+00 -0.11868280985416D-15
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1 2 3 4 -0.23803637695922D-14 -0.37964599534854D-16
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1 2 1 6 -0.12308317025836D+02 0.00000000000000D+00
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1 2 2 6 0.30070390621972D-11 0.00000000000000D+00
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1 2 3 6 -0.16708925909548D-11 0.00000000000000D+00
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1 2 1 7 0.83780918465178D+00 0.00000000000000D+00
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1 2 2 7 -0.83780925177685D+00 0.00000000000000D+00
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1 2 3 7 0.90756979488453D-11 0.00000000000000D+00
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1 2 1 8 0.39920451766904D+00 0.00000000000000D+00
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1 2 2 8 0.69142071934992D+00 0.00000000000000D+00
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1 2 3 8 -0.48370057547741D+00 0.00000000000000D+00
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2 2 1 1 -0.29992951669175D-01 0.80799946229929D-17
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2 2 2 1 0.59985903338353D-01 -0.48377428949603D-16
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2 2 3 1 -0.41047972031576D-15 -0.20117005113729D-16
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2 2 1 2 -0.29587166942373D+01 0.00000000000000D+00
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2 2 2 2 0.59174333884746D+01 0.00000000000000D+00
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2 2 3 2 0.20320985217372D-14 0.00000000000000D+00
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2 2 1 3 0.27693105445968D+01 0.13182289297041D-16
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2 2 2 3 -0.55386210891936D+01 0.20085728044173D-15
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2 2 3 3 -0.30134569107021D-14 0.28631722756723D-16
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2 2 1 4 0.14994610912717D+00 -0.11868280985416D-15
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2 2 2 4 -0.29989221825434D+00 0.15107695125930D-15
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2 2 3 4 0.13918381092866D-14 0.20784191583165D-16
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2 2 1 6 0.35929151725548D-11 0.00000000000000D+00
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2 2 2 6 -0.12308317025835D+02 0.00000000000000D+00
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2 2 3 6 0.38042208272415D-11 0.00000000000000D+00
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2 2 1 7 -0.83780918464156D+00 0.00000000000000D+00
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2 2 2 7 0.83780925177115D+00 0.00000000000000D+00
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2 2 3 7 -0.11703741814722D-12 0.00000000000000D+00
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2 2 1 8 0.39920451767546D+00 0.00000000000000D+00
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2 2 2 8 -0.69142071934827D+00 0.00000000000000D+00
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2 2 3 8 -0.48370056107130D+00 0.00000000000000D+00
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3 2 1 1 -0.12426321462297D-15 -0.23328523252124D-16
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3 2 2 1 -0.41047972031461D-15 -0.20117005113729D-16
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3 2 3 1 -0.27558614784073D+01 0.23520399374824D-16
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3 2 1 2 -0.23335941769129D-14 0.00000000000000D+00
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3 2 2 2 0.20320985217345D-14 0.00000000000000D+00
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3 2 3 2 0.16275641857778D+02 0.00000000000000D+00
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3 2 1 3 0.48382211611297D-14 -0.35226433112105D-16
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3 2 2 3 -0.30134569107036D-14 0.28631722756723D-16
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3 2 3 3 -0.52606235966138D+01 -0.96200234801048D-15
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3 2 1 4 -0.23803637695926D-14 -0.37964599534854D-16
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3 2 2 4 0.13918381092693D-14 0.20784191583165D-16
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3 2 3 4 -0.81253364031997D+01 -0.45405426957614D-15
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3 2 1 6 -0.63517385795464D-11 0.00000000000000D+00
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3 2 2 6 0.83661549909137D-12 0.00000000000000D+00
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3 2 3 6 -0.41263153782824D+01 0.00000000000000D+00
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3 2 1 7 0.79291324024899D+00 0.00000000000000D+00
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3 2 2 7 0.79291331954332D+00 0.00000000000000D+00
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3 2 3 7 -0.20544952099500D+01 0.00000000000000D+00
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3 2 1 8 -0.32421838511611D-10 0.00000000000000D+00
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3 2 2 8 0.26301434368053D-09 0.00000000000000D+00
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3 2 3 8 0.43514926566861D-07 0.00000000000000D+00
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1 3 1 1 -0.29989177054136D+00 0.22642872337338D-15
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1 3 2 1 0.14994588527068D+00 -0.32642421968065D-16
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1 3 3 1 -0.20010285401164D-14 0.63899067818992D-16
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1 3 1 2 -0.55386212110119D+01 -0.41893985323047D-16
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1 3 2 2 0.27693106055059D+01 -0.13182289297041D-16
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1 3 3 2 0.48382211611314D-14 0.35226433112105D-16
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1 3 1 3 0.50136893682174D+01 0.00000000000000D+00
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1 3 2 3 -0.25068446841087D+01 0.00000000000000D+00
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1 3 3 3 -0.40424261302012D-14 0.00000000000000D+00
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1 3 1 4 0.13467706625552D+00 -0.45223863706268D-15
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1 3 2 4 -0.67338533127762D-01 0.14999516706107D-15
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1 3 3 4 0.12052335091862D-14 0.49413644963855D-16
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1 3 1 6 -0.73533228891694D+02 0.00000000000000D+00
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1 3 2 6 0.90167040500688D-11 0.00000000000000D+00
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1 3 3 6 -0.97245744443142D-11 0.00000000000000D+00
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1 3 1 7 -0.91390645492330D+00 0.00000000000000D+00
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1 3 2 7 0.91390659839969D+00 0.00000000000000D+00
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1 3 3 7 0.49888684710006D-12 0.00000000000000D+00
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1 3 1 8 -0.38399893402739D+00 0.00000000000000D+00
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1 3 2 8 -0.66508376345521D+00 0.00000000000000D+00
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1 3 3 8 0.52762810696672D+00 0.00000000000000D+00
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2 3 1 1 0.14994588527068D+00 -0.32642421968065D-16
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2 3 2 1 -0.29989177054136D+00 0.13321032871779D-16
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2 3 3 1 0.14912459014046D-14 -0.11062558411528D-15
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2 3 1 2 0.27693106055059D+01 -0.13182289297041D-16
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2 3 2 2 -0.55386212110119D+01 -0.20085728044173D-15
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2 3 3 2 -0.30134569107052D-14 -0.28631722756723D-16
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2 3 1 3 -0.25068446841087D+01 0.00000000000000D+00
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2 3 2 3 0.50136893682174D+01 0.00000000000000D+00
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2 3 3 3 0.16758084750785D-14 0.00000000000000D+00
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2 3 1 4 -0.67338533127762D-01 0.14999516706107D-15
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2 3 2 4 0.13467706625552D+00 0.12687460985414D-15
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2 3 3 4 -0.15359746580258D-15 -0.68849258295403D-16
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2 3 1 6 0.24123325823167D-10 0.00000000000000D+00
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2 3 2 6 -0.73533228891671D+02 0.00000000000000D+00
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2 3 3 6 0.16878289998273D-10 0.00000000000000D+00
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2 3 1 7 0.91390645492274D+00 0.00000000000000D+00
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2 3 2 7 -0.91390659839874D+00 0.00000000000000D+00
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2 3 3 7 -0.10026610261377D-11 0.00000000000000D+00
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2 3 1 8 -0.38399893399319D+00 0.00000000000000D+00
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2 3 2 8 0.66508376345497D+00 0.00000000000000D+00
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2 3 3 8 0.52762809406750D+00 0.00000000000000D+00
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