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 0.59174333996619D+01 0.00000000000000D+00
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2 1 1 1 -0.29587166998309D+01 0.00000000000000D+00
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3 1 1 1 0.93597371821694D-14 0.00000000000000D+00
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1 2 1 1 0.59985900959811D-01 -0.14471441744035D-15
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2 2 1 1 -0.29992950479905D-01 -0.23086323474684D-17
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3 2 1 1 -0.20622889886379D-15 -0.44105143121576D-16
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1 3 1 1 -0.29989176416818D+00 0.22642872543794D-15
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2 3 1 1 0.14994588208410D+00 -0.32642426097158D-16
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3 3 1 1 -0.20030614191917D-14 0.63899067818929D-16
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1 4 1 1 -0.55386212248777D+01 0.11600821474722D-15
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2 4 1 1 0.27693106124388D+01 -0.21657261453236D-15
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3 4 1 1 -0.71504468641119D-14 0.57039289371050D-16
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1 6 1 1 -0.12307877480520D+02 0.00000000000000D+00
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2 6 1 1 -0.10799167116105D-10 0.00000000000000D+00
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3 6 1 1 -0.97911609375776D-12 0.00000000000000D+00
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1 1 2 1 -0.29587166998309D+01 0.00000000000000D+00
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2 1 2 1 0.59174333996619D+01 0.00000000000000D+00
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3 1 2 1 -0.54855510830595D-14 0.00000000000000D+00
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1 2 2 1 -0.29992950479905D-01 -0.23086323474684D-17
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2 2 2 1 0.59985900959812D-01 -0.37988881238075D-16
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3 2 2 1 -0.22312958491064D-15 0.65961475572312D-18
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1 3 2 1 0.14994588208410D+00 -0.32642426097158D-16
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2 3 2 1 -0.29989176416818D+00 0.13320776932511D-16
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3 3 2 1 0.14888064465116D-14 -0.11062558411515D-15
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1 4 2 1 0.27693106124388D+01 -0.21657261453236D-15
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2 4 2 1 -0.55386212248777D+01 0.49977527227995D-16
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3 4 2 1 0.42198742214610D-14 0.58381784011694D-16
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1 6 2 1 0.12256729377096D-10 0.00000000000000D+00
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2 6 2 1 -0.12307877480473D+02 0.00000000000000D+00
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3 6 2 1 0.11326981019799D-11 0.00000000000000D+00
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1 1 3 1 0.93597371821661D-14 0.00000000000000D+00
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2 1 3 1 -0.54855510830675D-14 0.00000000000000D+00
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3 1 3 1 0.16275641858344D+02 0.00000000000000D+00
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1 2 3 1 -0.20622889886576D-15 -0.44105143121576D-16
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2 2 3 1 -0.22312958491117D-15 0.65961475572312D-18
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3 2 3 1 -0.27558614784004D+01 -0.18039181078785D-16
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1 3 3 1 -0.20030614191898D-14 0.63899067818929D-16
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2 3 3 1 0.14888064465165D-14 -0.11062558411515D-15
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3 3 3 1 -0.81255567579087D+01 0.10461035583600D-14
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1 4 3 1 -0.71504468641149D-14 0.57039289371050D-16
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2 4 3 1 0.42198742214607D-14 0.58381784011694D-16
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3 4 3 1 -0.52606235965857D+01 -0.94624161973938D-15
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1 6 3 1 -0.10331163008415D-10 0.00000000000000D+00
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2 6 3 1 -0.75531490784098D-11 0.00000000000000D+00
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3 6 3 1 -0.41264294216740D+01 0.00000000000000D+00
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1 1 1 2 0.59985900959811D-01 0.14471441744035D-15
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2 1 1 2 -0.29992950479905D-01 0.23086323474684D-17
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3 1 1 2 -0.20622889886642D-15 0.44105143121576D-16
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1 2 1 2 0.59174333996619D+01 0.00000000000000D+00
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2 2 1 2 -0.29587166998309D+01 0.00000000000000D+00
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3 2 1 2 -0.22495956135985D-14 0.00000000000000D+00
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1 3 1 2 -0.55386212248777D+01 0.27397212860225D-16
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2 3 1 2 0.27693106124389D+01 -0.82456645215389D-16
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3 3 1 2 0.48382211611292D-14 -0.33963443670097D-16
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1 4 1 2 -0.29989176416818D+00 -0.35190565463922D-15
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2 4 1 2 0.14994588208409D+00 0.12084723923788D-15
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3 4 1 2 -0.23823966486574D-14 0.33670878894635D-16
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1 6 1 2 -0.12307877480493D+02 0.00000000000000D+00
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2 6 1 2 0.23173268859367D-11 0.00000000000000D+00
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3 6 1 2 -0.16792053858516D-11 0.00000000000000D+00
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1 1 2 2 -0.29992950479905D-01 0.23086323474684D-17
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2 1 2 2 0.59985900959812D-01 0.37988881238075D-16
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3 1 2 2 -0.22312958491547D-15 -0.65961475572312D-18
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1 2 2 2 -0.29587166998309D+01 0.00000000000000D+00
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2 2 2 2 0.59174333996619D+01 0.00000000000000D+00
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3 2 2 2 0.18447483863344D-14 0.00000000000000D+00
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1 3 2 2 0.27693106124389D+01 -0.82456645215389D-16
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2 3 2 2 -0.55386212248777D+01 0.76189416996008D-16
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3 3 2 2 -0.30134569107018D-14 -0.28699359110930D-16
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1 4 2 2 0.14994588208410D+00 0.12084723923788D-15
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2 4 2 2 -0.29989176416818D+00 -0.15230308696451D-15
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3 4 2 2 0.13918381092948D-14 -0.16546480585369D-16
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1 6 2 2 0.32956846706250D-11 0.00000000000000D+00
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2 6 2 2 -0.12307877480493D+02 0.00000000000000D+00
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3 6 2 2 0.37986471607132D-11 0.00000000000000D+00
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1 1 3 2 -0.20622889886312D-15 0.44105143121576D-16
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2 1 3 2 -0.22312958491130D-15 -0.65961475572312D-18
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3 1 3 2 -0.27558614784004D+01 0.18039181078785D-16
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1 2 3 2 -0.22495956136042D-14 0.00000000000000D+00
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2 2 3 2 0.18447483863312D-14 0.00000000000000D+00
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3 2 3 2 0.16275641858344D+02 0.00000000000000D+00
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1 3 3 2 0.48382211611314D-14 -0.33963443670097D-16
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2 3 3 2 -0.30134569107082D-14 -0.28699359110930D-16
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3 3 3 2 -0.52606235965856D+01 0.96198543950244D-15
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1 4 3 2 -0.23823966486660D-14 0.33670878894635D-16
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2 4 3 2 0.13918381092865D-14 -0.16546480585369D-16
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3 4 3 2 -0.81255567579087D+01 0.37571685313030D-15
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1 6 3 2 -0.69083662401770D-11 0.00000000000000D+00
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2 6 3 2 -0.59187724166243D-12 0.00000000000000D+00
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3 6 3 2 -0.41264294216738D+01 0.00000000000000D+00
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1 1 1 3 -0.29989221989010D+00 -0.22642872543794D-15
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2 1 1 3 0.14994610994505D+00 0.32642426097158D-16
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3 1 1 3 -0.20030614191951D-14 -0.63899067818929D-16
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1 2 1 3 -0.55386210990868D+01 -0.27397212860225D-16
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2 2 1 3 0.27693105495434D+01 0.82456645215389D-16
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3 2 1 3 0.48382211611311D-14 0.33963443670097D-16
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1 3 1 3 0.50136893681844D+01 0.00000000000000D+00
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2 3 1 3 -0.25068446840922D+01 0.00000000000000D+00
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3 3 1 3 -0.33790299259142D-14 0.00000000000000D+00
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1 4 1 3 0.13467706826928D+00 -0.44233713395519D-15
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2 4 1 3 -0.67338534134638D-01 -0.17885268436494D-15
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3 4 1 3 0.54387018396373D-15 0.12372925722235D-15
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1 6 1 3 -0.73533665472130D+02 0.00000000000000D+00
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2 6 1 3 0.92038321408694D-11 0.00000000000000D+00
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3 6 1 3 -0.97439465350513D-11 0.00000000000000D+00
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1 1 2 3 0.14994610994505D+00 0.32642426097158D-16
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2 1 2 3 -0.29989221989010D+00 -0.13320776932511D-16
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3 1 2 3 0.14888064464926D-14 0.11062558411515D-15
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1 2 2 3 0.27693105495434D+01 0.82456645215389D-16
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2 2 2 3 -0.55386210990869D+01 -0.76189416996008D-16
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3 2 2 3 -0.30134569107080D-14 0.28699359110930D-16
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1 3 2 3 -0.25068446840922D+01 0.00000000000000D+00
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2 3 2 3 0.50136893681844D+01 0.00000000000000D+00
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3 3 2 3 0.11036207785199D-14 0.00000000000000D+00
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1 4 2 3 -0.67338534134638D-01 -0.17885268436494D-15
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2 4 2 3 0.13467706826928D+00 -0.98045493668204D-16
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3 4 2 3 0.42102968564199D-15 -0.10440724836257D-15
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1 6 2 3 0.24036637950575D-10 0.00000000000000D+00
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2 6 2 3 -0.73533665472107D+02 0.00000000000000D+00
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3 6 2 3 0.17034980630964D-10 0.00000000000000D+00
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1 1 3 3 -0.20030614191897D-14 -0.63899067818929D-16
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2 1 3 3 0.14888064465165D-14 0.11062558411515D-15
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3 1 3 3 -0.81253364033919D+01 -0.10461035583600D-14
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1 2 3 3 0.48382211611280D-14 0.33963443670097D-16
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2 2 3 3 -0.30134569107017D-14 0.28699359110930D-16
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3 2 3 3 -0.52606235965856D+01 -0.96198543950244D-15
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1 3 3 3 -0.33790299259116D-14 0.00000000000000D+00
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2 3 3 3 0.11036207785492D-14 0.00000000000000D+00
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3 3 3 3 0.14950409345875D+02 0.00000000000000D+00
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1 4 3 3 0.54387018398759D-15 0.12372925722235D-15
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2 4 3 3 0.42102968563389D-15 -0.10440724836257D-15
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3 4 3 3 -0.17705269393425D+01 0.12874315072357D-15
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1 6 3 3 -0.62290970992418D-11 0.00000000000000D+00
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2 6 3 3 -0.26719130380437D-11 0.00000000000000D+00
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3 6 3 3 -0.41982668330958D+02 0.00000000000000D+00
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1 1 1 4 -0.55386210990868D+01 -0.11600821474722D-15
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2 1 1 4 0.27693105495434D+01 0.21657261453236D-15
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3 1 1 4 -0.71504468641152D-14 -0.57039289371050D-16
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1 2 1 4 -0.29989221989010D+00 0.35190565463922D-15
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2 2 1 4 0.14994610994505D+00 -0.12084723923788D-15
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3 2 1 4 -0.23823966486315D-14 -0.33670878894635D-16
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1 3 1 4 0.13467706826928D+00 0.44233713395519D-15
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2 3 1 4 -0.67338534134638D-01 0.17885268436494D-15
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3 3 1 4 0.54387018398125D-15 -0.12372925722235D-15
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1 4 1 4 0.50136893681844D+01 0.00000000000000D+00
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2 4 1 4 -0.25068446840922D+01 0.00000000000000D+00
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3 4 1 4 0.89889733287747D-14 0.00000000000000D+00
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1 6 1 4 -0.73533665472151D+02 0.00000000000000D+00
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2 6 1 4 -0.16896622989648D-10 0.00000000000000D+00
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3 6 1 4 -0.37730573873573D-11 0.00000000000000D+00
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1 1 2 4 0.27693105495434D+01 0.21657261453236D-15
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2 1 2 4 -0.55386210990869D+01 -0.49977527227995D-16
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3 1 2 4 0.42198742214565D-14 -0.58381784011694D-16
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1 2 2 4 0.14994610994505D+00 -0.12084723923788D-15
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2 2 2 4 -0.29989221989010D+00 0.15230308696451D-15
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3 2 2 4 0.13918381092864D-14 0.16546480585369D-16
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1 3 2 4 -0.67338534134638D-01 0.17885268436494D-15
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2 3 2 4 0.13467706826928D+00 0.98045493668204D-16
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3 3 2 4 0.42102968563388D-15 0.10440724836257D-15
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1 4 2 4 -0.25068446840922D+01 0.00000000000000D+00
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2 4 2 4 0.50136893681844D+01 0.00000000000000D+00
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3 4 2 4 -0.60327420164574D-14 0.00000000000000D+00
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1 6 2 4 0.26758690731237D-10 0.00000000000000D+00
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2 6 2 4 -0.73533665472067D+02 0.00000000000000D+00
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