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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0.00000000000000D+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 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+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 0.59174333969989D+01 0.00000000000000D+00
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1 1 2 1 -0.29587166984994D+01 0.00000000000000D+00
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1 1 3 1 -0.53739319971300D-14 0.00000000000000D+00
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1 1 1 2 0.59985902047371D-01 0.67215131482781D-18
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1 1 2 2 -0.29992951023686D-01 -0.89989494494252D-16
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1 1 3 2 -0.14424847508251D-14 -0.12938362171045D-16
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1 1 1 3 -0.29989222011152D+00 0.23637968990818D-16
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1 1 2 3 0.14994611005577D+00 -0.10846252635506D-15
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1 1 3 3 -0.80991575715549D-16 -0.79549530368939D-16
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1 1 1 4 -0.55386210943039D+01 0.47389987114823D-15
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1 1 2 4 0.27693105471519D+01 -0.31119233943909D-15
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1 1 3 4 0.68974083236718D-14 0.56046970488443D-16
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1 1 1 6 -0.12308317025518D+02 0.00000000000000D+00
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1 1 2 6 -0.10381293047423D-10 0.00000000000000D+00
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1 1 3 6 -0.97502041163100D-12 0.00000000000000D+00
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1 1 1 7 -0.83780918466454D+00 0.00000000000000D+00
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1 1 2 7 0.83780925179745D+00 0.00000000000000D+00
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1 1 3 7 0.56639394445815D-11 0.00000000000000D+00
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1 1 1 8 0.39920451768662D+00 0.00000000000000D+00
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1 1 2 8 0.69142071936581D+00 0.00000000000000D+00
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1 1 3 8 0.48370057547512D+00 0.00000000000000D+00
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2 1 1 1 -0.29587166984994D+01 0.00000000000000D+00
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2 1 2 1 0.59174333969989D+01 0.00000000000000D+00
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2 1 3 1 0.27693050797084D-14 0.00000000000000D+00
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2 1 1 2 -0.29992951023686D-01 -0.89989494494252D-16
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2 1 2 2 0.59985902047374D-01 -0.11774114411337D-15
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2 1 3 2 0.27339955855203D-15 -0.36954480165998D-16
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2 1 1 3 0.14994611005576D+00 -0.10846252635506D-15
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2 1 2 3 -0.29989222011152D+00 -0.73559955147710D-17
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2 1 3 3 0.85601051608338D-15 0.18597737325246D-16
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2 1 1 4 0.27693105471519D+01 -0.31119233943909D-15
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2 1 2 4 -0.55386210943039D+01 -0.19249760488091D-15
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2 1 3 4 -0.38987151543383D-14 0.13528047723067D-15
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2 1 1 6 0.12922726205337D-10 0.00000000000000D+00
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2 1 2 6 -0.12308317025469D+02 0.00000000000000D+00
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2 1 3 6 0.11511097136948D-11 0.00000000000000D+00
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2 1 1 7 0.83780918467977D+00 0.00000000000000D+00
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2 1 2 7 -0.83780925180329D+00 0.00000000000000D+00
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2 1 3 7 0.10495894092442D-10 0.00000000000000D+00
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2 1 1 8 0.39920451767451D+00 0.00000000000000D+00
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2 1 2 8 -0.69142071936439D+00 0.00000000000000D+00
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2 1 3 8 0.48370056110026D+00 0.00000000000000D+00
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3 1 1 1 -0.53739319971286D-14 0.00000000000000D+00
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3 1 2 1 0.27693050797176D-14 0.00000000000000D+00
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3 1 3 1 0.16275641858599D+02 0.00000000000000D+00
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3 1 1 2 -0.14424847508272D-14 -0.12938362171045D-16
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3 1 2 2 0.27339955855100D-15 -0.36954480165998D-16
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3 1 3 2 -0.27558614784266D+01 -0.46713805504180D-16
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3 1 1 3 -0.80991575712758D-16 -0.79549530368939D-16
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3 1 2 3 0.85601051611170D-15 0.18597737325246D-16
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3 1 3 3 -0.81253364033668D+01 -0.14090369963009D-14
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3 1 1 4 0.68974083236663D-14 0.56046970488443D-16
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3 1 2 4 -0.38987151543432D-14 0.13528047723067D-15
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3 1 3 4 -0.52606235965782D+01 0.31344376719002D-14
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3 1 1 6 -0.11111507547401D-10 0.00000000000000D+00
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3 1 2 6 -0.89103897871201D-11 0.00000000000000D+00
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3 1 3 6 -0.41263153781541D+01 0.00000000000000D+00
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3 1 1 7 0.79291324028166D+00 0.00000000000000D+00
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3 1 2 7 0.79291331957606D+00 0.00000000000000D+00
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3 1 3 7 -0.20544952100506D+01 0.00000000000000D+00
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3 1 1 8 -0.37118314682323D-10 0.00000000000000D+00
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3 1 2 8 -0.25925442674899D-09 0.00000000000000D+00
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3 1 3 8 0.43514715082771D-07 0.00000000000000D+00
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1 2 1 1 0.59985902047371D-01 -0.67215131482781D-18
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1 2 2 1 -0.29992951023686D-01 0.89989494494252D-16
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1 2 3 1 -0.14424847508269D-14 0.12938362171045D-16
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1 2 1 2 0.59174333969989D+01 0.00000000000000D+00
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1 2 2 2 -0.29587166984994D+01 0.00000000000000D+00
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1 2 3 2 0.76820678067077D-14 0.00000000000000D+00
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1 2 1 3 -0.55386210943039D+01 -0.93265816504448D-16
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1 2 2 3 0.27693105471519D+01 -0.41620761021985D-16
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1 2 3 3 -0.39128288610456D-14 0.21907948445455D-16
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1 2 1 4 -0.29989222011152D+00 0.16564893238047D-15
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1 2 2 4 0.14994611005577D+00 0.32748260880202D-16
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1 2 3 4 -0.23267541948378D-14 -0.65514227366612D-16
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1 2 1 6 -0.12308317025491D+02 0.00000000000000D+00
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1 2 2 6 0.27758073617434D-11 0.00000000000000D+00
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1 2 3 6 -0.16574103200995D-11 0.00000000000000D+00
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1 2 1 7 0.83780918467629D+00 0.00000000000000D+00
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1 2 2 7 -0.83780925180112D+00 0.00000000000000D+00
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1 2 3 7 0.90072916387001D-11 0.00000000000000D+00
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1 2 1 8 0.39920451767731D+00 0.00000000000000D+00
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1 2 2 8 0.69142071936844D+00 0.00000000000000D+00
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1 2 3 8 -0.48370057549175D+00 0.00000000000000D+00
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2 2 1 1 -0.29992951023686D-01 0.89989494494252D-16
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2 2 2 1 0.59985902047374D-01 0.11774114411337D-15
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2 2 3 1 0.27339955854669D-15 0.36954480165998D-16
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2 2 1 2 -0.29587166984994D+01 0.00000000000000D+00
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2 2 2 2 0.59174333969989D+01 0.00000000000000D+00
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2 2 3 2 -0.11737454138685D-13 0.00000000000000D+00
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2 2 1 3 0.27693105471519D+01 -0.41620761021985D-16
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2 2 2 3 -0.55386210943039D+01 -0.24699800073946D-15
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2 2 3 3 0.11434970392132D-13 -0.31176184017001D-16
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2 2 1 4 0.14994611005576D+00 0.32748260880202D-16
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2 2 2 4 -0.29989222011152D+00 -0.28496584423315D-15
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2 2 3 4 0.29084188003462D-16 -0.11823456401533D-15
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2 2 1 6 0.35571387464546D-11 0.00000000000000D+00
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2 2 2 6 -0.12308317025490D+02 0.00000000000000D+00
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2 2 3 6 0.38034867076140D-11 0.00000000000000D+00
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2 2 1 7 -0.83780918466603D+00 0.00000000000000D+00
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2 2 2 7 0.83780925179540D+00 0.00000000000000D+00
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2 2 3 7 -0.28300639125995D-13 0.00000000000000D+00
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2 2 1 8 0.39920451768388D+00 0.00000000000000D+00
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2 2 2 8 -0.69142071936679D+00 0.00000000000000D+00
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2 2 3 8 -0.48370056108543D+00 0.00000000000000D+00
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3 2 1 1 -0.14424847508254D-14 0.12938362171045D-16
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3 2 2 1 0.27339955855238D-15 0.36954480165998D-16
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3 2 3 1 -0.27558614784266D+01 0.46713805504180D-16
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3 2 1 2 0.76820678067117D-14 0.00000000000000D+00
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3 2 2 2 -0.11737454138677D-13 0.00000000000000D+00
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3 2 3 2 0.16275641858599D+02 0.00000000000000D+00
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3 2 1 3 -0.39128288610493D-14 0.21907948445455D-16
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3 2 2 3 0.11434970392142D-13 -0.31176184017001D-16
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3 2 3 3 -0.52606235965782D+01 -0.16499022741502D-14
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3 2 1 4 -0.23267541948035D-14 -0.65514227366612D-16
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3 2 2 4 0.29084187969190D-16 -0.11823456401533D-15
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3 2 3 4 -0.81253364033668D+01 -0.12093276863709D-14
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3 2 1 6 -0.63653943227493D-11 0.00000000000000D+00
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3 2 2 6 0.14510267988038D-12 0.00000000000000D+00
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3 2 3 6 -0.41263153781540D+01 0.00000000000000D+00
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3 2 1 7 0.79291324028162D+00 0.00000000000000D+00
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3 2 2 7 0.79291331957615D+00 0.00000000000000D+00
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3 2 3 7 -0.20544952100506D+01 0.00000000000000D+00
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3 2 1 8 -0.32554295794922D-10 0.00000000000000D+00
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3 2 2 8 0.26771725049915D-09 0.00000000000000D+00
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3 2 3 8 0.43515214246991D-07 0.00000000000000D+00
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1 3 1 1 -0.29989175935250D+00 -0.23637968990818D-16
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1 3 2 1 0.14994587967625D+00 0.10846252635506D-15
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1 3 3 1 -0.80991575715684D-16 0.79549530368939D-16
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1 3 1 2 -0.55386212183050D+01 0.93265816504448D-16
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1 3 2 2 0.27693106091525D+01 0.41620761021985D-16
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1 3 3 2 -0.39128288610461D-14 -0.21907948445455D-16
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1 3 1 3 0.50136893653457D+01 0.00000000000000D+00
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1 3 2 3 -0.25068446826729D+01 0.00000000000000D+00
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1 3 3 3 0.12544682967798D-15 0.00000000000000D+00
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1 3 1 4 0.13467706563564D+00 -0.16082841094528D-15
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1 3 2 4 -0.67338532817815D-01 -0.12406702747353D-15
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1 3 3 4 0.38683736070838D-14 0.13035704197145D-15
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1 3 1 6 -0.73533228890672D+02 0.00000000000000D+00
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1 3 2 6 0.91185392570026D-11 0.00000000000000D+00
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1 3 3 6 -0.97565874650207D-11 0.00000000000000D+00
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1 3 1 7 -0.91390645494728D+00 0.00000000000000D+00
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1 3 2 7 0.91390659842356D+00 0.00000000000000D+00
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1 3 3 7 0.49014031198546D-12 0.00000000000000D+00
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1 3 1 8 -0.38399893403977D+00 0.00000000000000D+00
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1 3 2 8 -0.66508376347657D+00 0.00000000000000D+00
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1 3 3 8 0.52762810698102D+00 0.00000000000000D+00
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2 3 1 1 0.14994587967625D+00 0.10846252635506D-15
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2 3 2 1 -0.29989175935250D+00 0.73559955147710D-17
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2 3 3 1 0.85601051608311D-15 -0.18597737325246D-16
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2 3 1 2 0.27693106091525D+01 0.41620761021985D-16
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2 3 2 2 -0.55386212183050D+01 0.24699800073946D-15
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2 3 3 2 0.11434970392139D-13 0.31176184017001D-16
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2 3 1 3 -0.25068446826729D+01 0.00000000000000D+00
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2 3 2 3 0.50136893653457D+01 0.00000000000000D+00
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2 3 3 3 -0.96014176901950D-14 0.00000000000000D+00
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2 3 1 4 -0.67338532817815D-01 -0.12406702747353D-15
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2 3 2 4 0.13467706563564D+00 -0.16891930867778D-15
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2 3 3 4 -0.26895632180124D-14 -0.37011810220099D-16
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2 3 1 6 0.24141509501547D-10 0.00000000000000D+00
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2 3 2 6 -0.73533228890648D+02 0.00000000000000D+00
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2 3 3 6 0.16945743768660D-10 0.00000000000000D+00
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2 3 1 7 0.91390645494673D+00 0.00000000000000D+00
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2 3 2 7 -0.91390659842264D+00 0.00000000000000D+00
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2 3 3 7 -0.99446556528454D-12 0.00000000000000D+00
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2 3 1 8 -0.38399893400547D+00 0.00000000000000D+00
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2 3 2 8 0.66508376347633D+00 0.00000000000000D+00
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2 3 3 8 0.52762809408129D+00 0.00000000000000D+00
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3 3 1 1 -0.80991575716705D-16 0.79549530368939D-16
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3 3 2 1 0.85601051607661D-15 -0.18597737325246D-16
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