mirror of https://github.com/abinit/abinit.git
469 lines
27 KiB
Plaintext
469 lines
27 KiB
Plaintext
|
|
**** DERIVATIVE DATABASE ****
|
|
+DDB, Version number 100401
|
|
|
|
Note : temporary (transfer) database
|
|
|
|
usepaw 0
|
|
natom 4
|
|
nkpt 4
|
|
nsppol 1
|
|
nsym 12
|
|
ntypat 2
|
|
occopt 1
|
|
nband 8
|
|
acell 0.75526000000000D+01 0.75526000000000D+01 0.12333300000000D+02
|
|
amu 0.69723000000000D+02 0.74921590000000D+02
|
|
dilatmx 0.10000000000000D+01
|
|
ecut 0.50000000000000D+01
|
|
ecutsm 0.00000000000000D+00
|
|
intxc 0
|
|
iscf 5
|
|
ixc 1
|
|
kpt 0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
|
|
0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
|
|
0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
|
|
kptnrm 0.10000000000000D+01
|
|
ngfft 16 16 27
|
|
nspden 1
|
|
nspinor 1
|
|
occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
|
|
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
|
|
0.20000000000000D+01 0.20000000000000D+01
|
|
rprim 0.86602540378444D+00 0.50000000000000D+00 0.00000000000000D+00
|
|
-0.86602540378444D+00 0.50000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.10000000000000D+01
|
|
dfpt_sciss 0.00000000000000D+00
|
|
spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
symafm 1 1 1 1 1 1 1 1 1 1 1 1
|
|
symrel 1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1
|
|
1 1 0 -1 0 0 0 0 1
|
|
-1 0 0 1 1 0 0 0 1
|
|
0 1 0 -1 -1 0 0 0 1
|
|
-1 -1 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1
|
|
-1 -1 0 1 0 0 0 0 1
|
|
1 0 0 -1 -1 0 0 0 1
|
|
0 -1 0 1 1 0 0 0 1
|
|
1 1 0 0 -1 0 0 0 1
|
|
tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
|
|
0.22204460492503D-15 0.00000000000000D+00 0.50000000000000D+00
|
|
-0.22204460492503D-15 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.22204460492503D-15 0.00000000000000D+00
|
|
0.00000000000000D+00 -0.22204460492503D-15 0.50000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
-0.22204460492503D-15 0.00000000000000D+00 0.00000000000000D+00
|
|
0.22204460492503D-15 0.00000000000000D+00 0.50000000000000D+00
|
|
0.00000000000000D+00 -0.22204460492503D-15 0.50000000000000D+00
|
|
0.00000000000000D+00 0.22204460492503D-15 0.00000000000000D+00
|
|
tolwfr 0.10000000000000D+01
|
|
tphysel 0.00000000000000D+00
|
|
tsmear 0.40000000000000D-01
|
|
typat 1 1 2 2
|
|
wtk 0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.25000000000000D+00
|
|
xred 0.33333333333333D+00 0.66666666666667D+00 0.87886121299995D-03
|
|
0.66666666666667D+00 0.33333333333333D+00 0.50087886121300D+00
|
|
0.33333333333333D+00 0.66666666666667D+00 0.37413219445500D+00
|
|
0.66666666666667D+00 0.33333333333333D+00 0.87413219445500D+00
|
|
znucl 0.31000000000000D+02 0.33000000000000D+02
|
|
zion 0.30000000000000D+01 0.50000000000000D+01
|
|
|
|
Description of the potentials (KB energies)
|
|
vrsio8 (for pseudopotentials)=100401
|
|
usepaw = 0
|
|
dimekb = 9 lmnmax= 9
|
|
Atom type= 1 pspso= 0 nekb= 6
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 -6.3668689E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
2 0 2 0.0000000E+00 -1.7196572E-02 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
3 0 3 0.0000000E+00 0.0000000E+00 1.9208677E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
4 1 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 -6.7645653E-01
|
|
0.0000000E+00 0.0000000E+00
|
|
5 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
9.6354388E-01 0.0000000E+00
|
|
6 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
9.6354388E-01 0.0000000E+00
|
|
Atom type= 2 pspso= 0 nekb= 6
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 -5.4100926E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
2 0 2 0.0000000E+00 5.8542590E-01 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
3 0 3 0.0000000E+00 0.0000000E+00 1.5999682E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
4 1 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 -2.4270824E-01
|
|
0.0000000E+00 0.0000000E+00
|
|
5 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
6.6071742E-01 0.0000000E+00
|
|
6 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
6.6071742E-01 0.0000000E+00
|
|
|
|
**** Database of total energy derivatives ****
|
|
Number of data blocks= 1
|
|
|
|
2nd derivatives (non-stat.) - # elements : 351
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.49221951393581D+01 0.00000000000000D+00
|
|
1 1 2 1 -0.24611011863798D+01 0.00000000000000D+00
|
|
1 1 3 1 0.13597689768795D-13 0.00000000000000D+00
|
|
1 1 1 2 0.22718324376260D+00 0.30240577654516D-16
|
|
1 1 2 2 -0.11359162166740D+00 0.45658572630959D-16
|
|
1 1 3 2 -0.12324099319236D-05 -0.18657910335276D-16
|
|
1 1 1 3 -0.39727515015332D+00 -0.72054961818888D-16
|
|
1 1 2 3 0.19863763265090D+00 -0.24778371975116D-16
|
|
1 1 3 3 0.41465594161817D-14 -0.57374607647654D-16
|
|
1 1 1 4 -0.47522644389523D+01 0.21765057047259D-15
|
|
1 1 2 4 0.23761315801599D+01 0.18057318428800D-15
|
|
1 1 3 4 0.75272200143652D-05 -0.12587474171037D-16
|
|
1 1 1 6 -0.10828167963853D+02 0.00000000000000D+00
|
|
1 1 2 6 -0.40740052829058D-05 0.00000000000000D+00
|
|
1 1 3 6 -0.12231765548602D-04 0.00000000000000D+00
|
|
1 1 1 7 -0.53759131836495D+00 0.00000000000000D+00
|
|
1 1 2 7 0.53758888283408D+00 0.00000000000000D+00
|
|
1 1 3 7 -0.10405387734199D-05 0.00000000000000D+00
|
|
1 1 1 8 0.27511837490058D+00 0.00000000000000D+00
|
|
1 1 2 8 0.47651609599723D+00 0.00000000000000D+00
|
|
1 1 3 8 0.31037781748737D+00 0.00000000000000D+00
|
|
2 1 1 1 -0.24611011863798D+01 0.00000000000000D+00
|
|
2 1 2 1 0.49221951393581D+01 0.00000000000000D+00
|
|
2 1 3 1 -0.17192485712824D-13 0.00000000000000D+00
|
|
2 1 1 2 -0.11359162188130D+00 0.45658572630959D-16
|
|
2 1 2 2 0.22718324376260D+00 0.43234049722460D-16
|
|
2 1 3 2 -0.88684272430945D-15 0.31720559669137D-16
|
|
2 1 1 3 0.19863782738487D+00 -0.24778371975116D-16
|
|
2 1 2 3 -0.39727515015332D+00 -0.36624725761678D-15
|
|
2 1 3 3 0.85988785962196D-15 0.16521120736985D-16
|
|
2 1 1 4 0.23761322194761D+01 0.18057318428800D-15
|
|
2 1 2 4 -0.47522737889262D+01 -0.21207324163623D-16
|
|
2 1 3 4 0.17145265278949D-13 -0.41602764040779D-18
|
|
2 1 1 6 -0.11972392894758D-07 0.00000000000000D+00
|
|
2 1 2 6 -0.10828155250223D+02 0.00000000000000D+00
|
|
2 1 3 6 -0.18591421270501D-09 0.00000000000000D+00
|
|
2 1 1 7 0.53759010326476D+00 0.00000000000000D+00
|
|
2 1 2 7 -0.53759006604948D+00 0.00000000000000D+00
|
|
2 1 3 7 0.91323024169837D-11 0.00000000000000D+00
|
|
2 1 1 8 0.27511787924645D+00 0.00000000000000D+00
|
|
2 1 2 8 -0.47651601276603D+00 0.00000000000000D+00
|
|
2 1 3 8 0.31037778302843D+00 0.00000000000000D+00
|
|
3 1 1 1 0.29288704936040D-05 0.00000000000000D+00
|
|
3 1 2 1 -0.17192485712824D-13 0.00000000000000D+00
|
|
3 1 3 1 0.14754495498229D+02 0.00000000000000D+00
|
|
3 1 1 2 0.48952898287362D-16 -0.18657910335276D-16
|
|
3 1 2 2 -0.83800259138333D-15 0.31720559669137D-16
|
|
3 1 3 2 -0.24587706119324D+01 0.25388962515203D-16
|
|
3 1 1 3 0.20345502318513D-05 -0.57374607647654D-16
|
|
3 1 2 3 -0.33373652484215D-14 0.16521120736985D-16
|
|
3 1 3 3 -0.63067224104757D+01 0.25217415846646D-15
|
|
3 1 1 4 -0.99538517221370D-14 -0.12587474171037D-16
|
|
3 1 2 4 0.74793322514126D-14 -0.41602764040779D-18
|
|
3 1 3 4 -0.59878814440213D+01 -0.15309837877632D-14
|
|
3 1 1 6 0.15321087563317D-05 0.00000000000000D+00
|
|
3 1 2 6 0.00000000000000D+00 0.00000000000000D+00
|
|
3 1 3 6 -0.51345442331949D+01 0.00000000000000D+00
|
|
3 1 1 7 0.42947209877595D+00 0.00000000000000D+00
|
|
3 1 2 7 0.42947231304414D+00 0.00000000000000D+00
|
|
3 1 3 7 -0.10861607712923D+01 0.00000000000000D+00
|
|
3 1 1 8 0.14103098470344D-05 0.00000000000000D+00
|
|
3 1 2 8 0.23868334860322D-05 0.00000000000000D+00
|
|
3 1 3 8 0.15802195649219D-06 0.00000000000000D+00
|
|
1 2 1 1 0.22718324376260D+00 -0.30240577654516D-16
|
|
1 2 2 1 -0.11359162188130D+00 -0.45658572630959D-16
|
|
1 2 3 1 0.48952898287362D-16 0.18657910335276D-16
|
|
1 2 1 2 0.49221951393581D+01 0.00000000000000D+00
|
|
1 2 2 2 -0.24611011863798D+01 0.00000000000000D+00
|
|
1 2 3 2 -0.17712809452485D-13 0.00000000000000D+00
|
|
1 2 1 3 -0.47522737889262D+01 -0.19492887316380D-15
|
|
1 2 2 3 0.23761322194762D+01 0.12974241988786D-15
|
|
1 2 3 3 0.15402741109750D-13 -0.37531123444152D-16
|
|
1 2 1 4 -0.39727515015332D+00 -0.75405064079328D-16
|
|
1 2 2 4 0.19863782738487D+00 0.76843288925579D-16
|
|
1 2 3 4 0.21869401458849D-14 -0.46432327464589D-16
|
|
1 2 1 6 -0.10828155250223D+02 0.00000000000000D+00
|
|
1 2 2 6 -0.11972392894758D-07 0.00000000000000D+00
|
|
1 2 3 6 -0.12231842352466D-04 0.00000000000000D+00
|
|
1 2 1 7 0.53758930304634D+00 0.00000000000000D+00
|
|
1 2 2 7 -0.53759166415851D+00 0.00000000000000D+00
|
|
1 2 3 7 -0.10405265561429D-05 0.00000000000000D+00
|
|
1 2 1 8 0.27511788028307D+00 0.00000000000000D+00
|
|
1 2 2 8 0.47652156195481D+00 0.00000000000000D+00
|
|
1 2 3 8 -0.31037800179786D+00 0.00000000000000D+00
|
|
2 2 1 1 -0.11359162166740D+00 -0.45658572630959D-16
|
|
2 2 2 1 0.22718324376260D+00 -0.43234049722460D-16
|
|
2 2 3 1 -0.83800259138333D-15 -0.31720559669137D-16
|
|
2 2 1 2 -0.24611011863798D+01 0.00000000000000D+00
|
|
2 2 2 2 0.49221951393581D+01 0.00000000000000D+00
|
|
2 2 3 2 0.18613003401719D-13 0.00000000000000D+00
|
|
2 2 1 3 0.23761375374937D+01 0.12974241988786D-15
|
|
2 2 2 3 -0.47522644389523D+01 0.61911394986519D-15
|
|
2 2 3 3 -0.47564933462806D-14 0.44483066944588D-16
|
|
2 2 1 4 0.19863763265091D+00 0.76843288925579D-16
|
|
2 2 2 4 -0.39727515015333D+00 -0.68730686778669D-16
|
|
2 2 3 4 0.29048880510032D-14 0.20276839924651D-15
|
|
2 2 1 6 -0.12059090645348D-07 0.00000000000000D+00
|
|
2 2 2 6 -0.10828167963853D+02 0.00000000000000D+00
|
|
2 2 3 6 -0.21392293222734D-09 0.00000000000000D+00
|
|
2 2 1 7 -0.53759051815155D+00 0.00000000000000D+00
|
|
2 2 2 7 0.53759048093629D+00 0.00000000000000D+00
|
|
2 2 3 7 -0.91142802725105D-11 0.00000000000000D+00
|
|
2 2 1 8 0.27511837593447D+00 0.00000000000000D+00
|
|
2 2 2 8 -0.47652164518450D+00 0.00000000000000D+00
|
|
2 2 3 8 -0.31037802256342D+00 0.00000000000000D+00
|
|
3 2 1 1 -0.12324099319236D-05 0.18657910335276D-16
|
|
3 2 2 1 -0.88684272430945D-15 -0.31720559669137D-16
|
|
3 2 3 1 -0.24587706119324D+01 -0.25388962515203D-16
|
|
3 2 1 2 -0.17712809452485D-13 0.00000000000000D+00
|
|
3 2 2 2 0.29288704986193D-05 0.00000000000000D+00
|
|
3 2 3 2 0.14754495498229D+02 0.00000000000000D+00
|
|
3 2 1 3 -0.30394351150150D-05 -0.37531123444152D-16
|
|
3 2 2 3 -0.12791698367285D-13 0.44483066944588D-16
|
|
3 2 3 3 -0.59881577181254D+01 0.12696631115457D-14
|
|
3 2 1 4 -0.20103129621585D-14 -0.46432327464589D-16
|
|
3 2 2 4 0.20345502306096D-05 0.20276839924651D-15
|
|
3 2 3 4 -0.63067224104757D+01 0.25005559327006D-15
|
|
3 2 1 6 0.83685037995533D-06 0.00000000000000D+00
|
|
3 2 2 6 0.15321087563317D-05 0.00000000000000D+00
|
|
3 2 3 6 -0.51346262664494D+01 0.00000000000000D+00
|
|
3 2 1 7 0.42947259680606D+00 0.00000000000000D+00
|
|
3 2 2 7 0.42947247956657D+00 0.00000000000000D+00
|
|
3 2 3 7 -0.10861587218202D+01 0.00000000000000D+00
|
|
3 2 1 8 0.14103077331795D-05 0.00000000000000D+00
|
|
3 2 2 8 0.66810207039445D-06 0.00000000000000D+00
|
|
3 2 3 8 -0.12907207547996D-06 0.00000000000000D+00
|
|
1 3 1 1 -0.39727476072578D+00 0.72054961818888D-16
|
|
1 3 2 1 0.19863782738487D+00 0.24778371975116D-16
|
|
1 3 3 1 -0.38510341623011D-14 0.57374607647654D-16
|
|
1 3 1 2 -0.47522737889262D+01 0.19492887316380D-15
|
|
1 3 2 2 0.23761375374937D+01 -0.12974241988786D-15
|
|
1 3 3 2 -0.30394351150150D-05 0.37531123444152D-16
|
|
1 3 1 3 0.49209044789708D+01 0.00000000000000D+00
|
|
1 3 2 3 -0.24604614741462D+01 0.00000000000000D+00
|
|
1 3 3 3 -0.15115599474758D-13 0.00000000000000D+00
|
|
1 3 1 4 0.22600988890948D+00 0.12367673414099D-14
|
|
1 3 2 4 -0.11300494311567D+00 0.11182914056671D-15
|
|
1 3 3 4 -0.71933471796261D-06 -0.31767047210806D-16
|
|
1 3 1 6 -0.78962315603395D+02 0.00000000000000D+00
|
|
1 3 2 6 0.22945109993344D-04 0.00000000000000D+00
|
|
1 3 3 6 0.49393668784336D-05 0.00000000000000D+00
|
|
1 3 1 7 -0.58132718052762D+00 0.00000000000000D+00
|
|
1 3 2 7 0.58132537206349D+00 0.00000000000000D+00
|
|
1 3 3 7 0.54600266935403D-08 0.00000000000000D+00
|
|
1 3 1 8 -0.27512118890148D+00 0.00000000000000D+00
|
|
1 3 2 8 -0.47653348115649D+00 0.00000000000000D+00
|
|
1 3 3 8 0.33562893872151D+00 0.00000000000000D+00
|
|
2 3 1 1 0.19863763265090D+00 0.24778371975116D-16
|
|
2 3 2 1 -0.39727476072578D+00 0.36624725761678D-15
|
|
2 3 3 1 -0.33373652484215D-14 -0.16521120736985D-16
|
|
2 3 1 2 0.23761368944631D+01 -0.12974241988786D-15
|
|
2 3 2 2 -0.47522644389523D+01 -0.61911394986519D-15
|
|
2 3 3 2 -0.12791698367285D-13 -0.44483066944588D-16
|
|
2 3 1 3 -0.24604614741462D+01 0.00000000000000D+00
|
|
2 3 2 3 0.49209044789708D+01 0.00000000000000D+00
|
|
2 3 3 3 0.19849091025595D-13 0.00000000000000D+00
|
|
2 3 1 4 -0.11300494445474D+00 0.11182914056671D-15
|
|
2 3 2 4 0.22600988890948D+00 0.28580665731398D-15
|
|
2 3 3 4 -0.82886812466300D-15 -0.11463572115652D-15
|
|
2 3 1 6 -0.68914427668537D-07 0.00000000000000D+00
|
|
2 3 2 6 -0.78961984232106D+02 0.00000000000000D+00
|
|
2 3 3 6 0.26670678862772D-09 0.00000000000000D+00
|
|
2 3 1 7 0.58132642273649D+00 0.00000000000000D+00
|
|
2 3 2 7 -0.58132620054580D+00 0.00000000000000D+00
|
|
2 3 3 7 -0.38785327853458D-11 0.00000000000000D+00
|
|
2 3 1 8 -0.27512334847511D+00 0.00000000000000D+00
|
|
2 3 2 8 0.47653373874292D+00 0.00000000000000D+00
|
|
2 3 3 8 0.33562897004747D+00 0.00000000000000D+00
|
|
3 3 1 1 -0.26165494118227D-05 0.57374607647654D-16
|
|
3 3 2 1 0.85988785962196D-15 -0.16521120736985D-16
|
|
3 3 3 1 -0.63067215129593D+01 -0.25217415846646D-15
|
|
3 3 1 2 0.15402741109750D-13 0.37531123444152D-16
|
|
3 3 2 2 -0.47564933462806D-14 -0.44483066944588D-16
|
|
3 3 3 2 -0.59881577181254D+01 -0.12696631115457D-14
|
|
3 3 1 3 -0.21705228777593D-05 0.00000000000000D+00
|
|
3 3 2 3 0.19849091025595D-13 0.00000000000000D+00
|
|
3 3 3 3 0.14405920944608D+02 0.00000000000000D+00
|
|
3 3 1 4 -0.49514893090820D-14 -0.31767047210806D-16
|
|
3 3 2 4 -0.13426329838044D-14 -0.11463572115652D-15
|
|
3 3 3 4 -0.21025640544372D+01 -0.11722165066432D-15
|
|
3 3 1 6 0.22423985428598D-04 0.00000000000000D+00
|
|
3 3 2 6 -0.13877787807814D-16 0.00000000000000D+00
|
|
3 3 3 6 -0.39854838929134D+02 0.00000000000000D+00
|
|
3 3 1 7 -0.42947193718427D+00 0.00000000000000D+00
|
|
3 3 2 7 -0.42947100054956D+00 0.00000000000000D+00
|
|
3 3 3 7 0.10861600660758D+01 0.00000000000000D+00
|
|
3 3 1 8 0.31384393601012D-05 0.00000000000000D+00
|
|
3 3 2 8 0.81920541233193D-06 0.00000000000000D+00
|
|
3 3 3 8 0.31605845568327D-06 0.00000000000000D+00
|
|
1 4 1 1 -0.47522644389523D+01 -0.21765057047259D-15
|
|
1 4 2 1 0.23761368944631D+01 -0.18057318428800D-15
|
|
1 4 3 1 -0.99538517221370D-14 0.12587474171037D-16
|
|
1 4 1 2 -0.39727476072578D+00 0.75405064079328D-16
|
|
1 4 2 2 0.19863763265091D+00 -0.76843288925579D-16
|
|
1 4 3 2 -0.20103129621585D-14 0.46432327464589D-16
|
|
1 4 1 3 0.22600988890948D+00 -0.12367673414099D-14
|
|
1 4 2 3 -0.11300494445474D+00 -0.11182914056671D-15
|
|
1 4 3 3 -0.49514893090820D-14 0.31767047210806D-16
|
|
1 4 1 4 0.49209044789708D+01 0.00000000000000D+00
|
|
1 4 2 4 -0.24604614741462D+01 0.00000000000000D+00
|
|
1 4 3 4 0.19806813278602D-13 0.00000000000000D+00
|
|
1 4 1 6 -0.78961984232106D+02 0.00000000000000D+00
|
|
1 4 2 6 -0.68914427668537D-07 0.00000000000000D+00
|
|
1 4 3 6 0.49398763829326D-05 0.00000000000000D+00
|
|
1 4 1 7 0.58132513587359D+00 0.00000000000000D+00
|
|
1 4 2 7 -0.58132649993606D+00 0.00000000000000D+00
|
|
1 4 3 7 0.54660989801888D-08 0.00000000000000D+00
|
|
1 4 1 8 -0.27512276528466D+00 0.00000000000000D+00
|
|
1 4 2 8 -0.47651732937975D+00 0.00000000000000D+00
|
|
1 4 3 8 -0.33562875569713D+00 0.00000000000000D+00
|
|
2 4 1 1 0.23761315801599D+01 -0.18057318428800D-15
|
|
2 4 2 1 -0.47522737889262D+01 0.21207324163623D-16
|
|
2 4 3 1 0.74793322514126D-14 0.41602764040779D-18
|
|
2 4 1 2 0.19863782738487D+00 -0.76843288925579D-16
|
|
2 4 2 2 -0.39727476072578D+00 0.68730686778669D-16
|
|
2 4 3 2 -0.50927055274796D-14 -0.20276839924651D-15
|
|
2 4 1 3 -0.11300494311567D+00 -0.11182914056671D-15
|
|
2 4 2 3 0.22600988890948D+00 -0.28580665731398D-15
|
|
2 4 3 3 -0.13426329838044D-14 0.11463572115652D-15
|
|
2 4 1 4 -0.24604614741462D+01 0.00000000000000D+00
|
|
2 4 2 4 0.49209044789708D+01 0.00000000000000D+00
|
|
2 4 3 4 -0.19739073463197D-13 0.00000000000000D+00
|
|
2 4 1 6 -0.69990187478187D-07 0.00000000000000D+00
|
|
2 4 2 6 -0.78962315603395D+02 0.00000000000000D+00
|
|
2 4 3 6 0.46167689406871D-08 0.00000000000000D+00
|
|
2 4 1 7 -0.58132589365428D+00 0.00000000000000D+00
|
|
2 4 2 7 0.58132567146352D+00 0.00000000000000D+00
|
|
2 4 3 7 0.37869099682418D-11 0.00000000000000D+00
|
|
2 4 1 8 -0.27512060571022D+00 0.00000000000000D+00
|
|
2 4 2 8 0.47651707179301D+00 0.00000000000000D+00
|
|
2 4 3 8 -0.33562866458178D+00 0.00000000000000D+00
|
|
3 4 1 1 0.75272200143652D-05 0.12587474171037D-16
|
|
3 4 2 1 0.17145265278949D-13 0.41602764040779D-18
|
|
3 4 3 1 -0.59878814440213D+01 0.15309837877632D-14
|
|
3 4 1 2 0.21869401458849D-14 0.46432327464589D-16
|
|
3 4 2 2 -0.26165494130644D-05 -0.20276839924651D-15
|
|
3 4 3 2 -0.63067215129593D+01 -0.25005559327006D-15
|
|
3 4 1 3 -0.71933471796261D-06 0.31767047210806D-16
|
|
3 4 2 3 -0.82886812466300D-15 0.11463572115652D-15
|
|
3 4 3 3 -0.21025640544372D+01 0.11722165066432D-15
|
|
3 4 1 4 0.19806813278602D-13 0.00000000000000D+00
|
|
3 4 2 4 -0.21705228823828D-05 0.00000000000000D+00
|
|
3 4 3 4 0.14405920944608D+02 0.00000000000000D+00
|
|
3 4 1 6 0.23138564152374D-04 0.00000000000000D+00
|
|
3 4 2 6 0.22423985428598D-04 0.00000000000000D+00
|
|
3 4 3 6 -0.39857234620537D+02 0.00000000000000D+00
|
|
3 4 1 7 -0.42947464311719D+00 0.00000000000000D+00
|
|
3 4 2 7 -0.42947466232078D+00 0.00000000000000D+00
|
|
3 4 3 7 0.10861599276359D+01 0.00000000000000D+00
|
|
3 4 1 8 0.31384418297589D-05 0.00000000000000D+00
|
|
3 4 2 8 0.30149678556640D-05 0.00000000000000D+00
|
|
3 4 3 8 -0.51172175578323D-06 0.00000000000000D+00
|
|
1 6 1 1 -0.10828169120906D+02 0.00000000000000D+00
|
|
1 6 2 1 -0.11972392894758D-07 0.00000000000000D+00
|
|
1 6 3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 6 1 2 -0.10828155250223D+02 0.00000000000000D+00
|
|
1 6 2 2 -0.12059090645348D-07 0.00000000000000D+00
|
|
1 6 3 2 0.83685037995533D-06 0.00000000000000D+00
|
|
1 6 1 3 -0.78962317895571D+02 0.00000000000000D+00
|
|
1 6 2 3 -0.68914427668537D-07 0.00000000000000D+00
|
|
1 6 3 3 0.00000000000000D+00 0.00000000000000D+00
|
|
1 6 1 4 -0.78961984232106D+02 0.00000000000000D+00
|
|
1 6 2 4 -0.69990187478187D-07 0.00000000000000D+00
|
|
1 6 3 4 0.23138564152374D-04 0.00000000000000D+00
|
|
1 6 1 6 -0.16151537340605D+04 0.00000000000000D+00
|
|
1 6 2 6 -0.80757686739157D+03 0.00000000000000D+00
|
|
1 6 3 6 -0.50820620269400D-05 0.00000000000000D+00
|
|
1 6 1 7 0.00000000000000D+00 0.00000000000000D+00
|
|
1 6 2 7 0.00000000000000D+00 0.00000000000000D+00
|
|
1 6 3 7 0.00000000000000D+00 0.00000000000000D+00
|
|
1 6 1 8 0.72112530523995D+01 0.00000000000000D+00
|
|
1 6 2 8 0.41634199761870D+01 0.00000000000000D+00
|
|
1 6 3 8 0.00000000000000D+00 0.00000000000000D+00
|
|
2 6 1 1 -0.40740052829058D-05 0.00000000000000D+00
|
|
2 6 2 1 -0.10828155250223D+02 0.00000000000000D+00
|
|
2 6 3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 6 1 2 -0.11972392894758D-07 0.00000000000000D+00
|
|
2 6 2 2 -0.10828169120906D+02 0.00000000000000D+00
|
|
2 6 3 2 0.00000000000000D+00 0.00000000000000D+00
|
|
2 6 1 3 0.22945109993344D-04 0.00000000000000D+00
|
|
2 6 2 3 -0.78961984232106D+02 0.00000000000000D+00
|
|
2 6 3 3 -0.13877787807814D-16 0.00000000000000D+00
|
|
2 6 1 4 -0.68914427668537D-07 0.00000000000000D+00
|
|
2 6 2 4 -0.78962317895571D+02 0.00000000000000D+00
|
|
2 6 3 4 0.00000000000000D+00 0.00000000000000D+00
|
|
2 6 1 6 -0.80757686739157D+03 0.00000000000000D+00
|
|
2 6 2 6 -0.16151537340605D+04 0.00000000000000D+00
|
|
2 6 3 6 -0.25396859371922D-05 0.00000000000000D+00
|
|
2 6 1 7 0.00000000000000D+00 0.00000000000000D+00
|
|
2 6 2 7 0.00000000000000D+00 0.00000000000000D+00
|
|
2 6 3 7 0.00000000000000D+00 0.00000000000000D+00
|
|
2 6 1 8 0.72112530523995D+01 0.00000000000000D+00
|
|
2 6 2 8 -0.41634199761870D+01 0.00000000000000D+00
|
|
2 6 3 8 0.00000000000000D+00 0.00000000000000D+00
|
|
3 6 1 1 -0.12231499738224D-04 0.00000000000000D+00
|
|
3 6 2 1 -0.18591421270501D-09 0.00000000000000D+00
|
|
3 6 3 1 -0.51345747410424D+01 0.00000000000000D+00
|
|
3 6 1 2 -0.12231842352466D-04 0.00000000000000D+00
|
|
3 6 2 2 -0.21392293222734D-09 0.00000000000000D+00
|
|
3 6 3 2 -0.51346262664494D+01 0.00000000000000D+00
|
|
3 6 1 3 0.49408429819153D-05 0.00000000000000D+00
|
|
3 6 2 3 0.26670678862772D-09 0.00000000000000D+00
|
|
3 6 3 3 -0.39854914614836D+02 0.00000000000000D+00
|
|
3 6 1 4 0.49398763829326D-05 0.00000000000000D+00
|
|
3 6 2 4 0.46167689406871D-08 0.00000000000000D+00
|
|
3 6 3 4 -0.39857234620537D+02 0.00000000000000D+00
|
|
3 6 1 6 -0.50855732764653D-05 0.00000000000000D+00
|
|
3 6 2 6 -0.25396859371922D-05 0.00000000000000D+00
|
|
3 6 3 6 -0.95793159537138D+02 0.00000000000000D+00
|
|
3 6 1 7 0.20087836789769D+01 0.00000000000000D+00
|
|
3 6 2 7 0.20087837265949D+01 0.00000000000000D+00
|
|
3 6 3 7 -0.33594285822245D+01 0.00000000000000D+00
|
|
3 6 1 8 0.97497903528739D-05 0.00000000000000D+00
|
|
3 6 2 8 0.13477456787634D-04 0.00000000000000D+00
|
|
3 6 3 8 -0.53688842449121D-07 0.00000000000000D+00
|
|
1 7 1 7 0.36265338635134D+01 0.00000000000000D+00
|
|
1 7 2 7 0.65570009102607D+00 0.00000000000000D+00
|
|
1 7 3 7 0.34764366127751D+00 0.00000000000000D+00
|
|
1 7 1 8 0.84159704760965D-06 0.00000000000000D+00
|
|
1 7 2 8 0.37677777345496D-06 0.00000000000000D+00
|
|
1 7 3 8 0.18587448066791D-06 0.00000000000000D+00
|
|
2 7 1 7 0.65570033281646D+00 0.00000000000000D+00
|
|
2 7 2 7 0.36265334692724D+01 0.00000000000000D+00
|
|
2 7 3 7 0.34764366128469D+00 0.00000000000000D+00
|
|
2 7 1 8 -0.11328690509451D-07 0.00000000000000D+00
|
|
2 7 2 8 0.68510655328622D-06 0.00000000000000D+00
|
|
2 7 3 8 0.18686788085805D-06 0.00000000000000D+00
|
|
3 7 1 7 0.34764384123884D+00 0.00000000000000D+00
|
|
3 7 2 7 0.34764394538979D+00 0.00000000000000D+00
|
|
3 7 3 7 0.38943524242508D+01 0.00000000000000D+00
|
|
3 7 1 8 -0.41257377141467D-06 0.00000000000000D+00
|
|
3 7 2 8 -0.30023606382046D-06 0.00000000000000D+00
|
|
3 7 3 8 0.16788664028698D-06 0.00000000000000D+00
|
|
1 8 1 7 -0.90403595663320D-08 0.00000000000000D+00
|
|
1 8 2 7 -0.11348299914823D-06 0.00000000000000D+00
|
|
1 8 3 7 -0.93928379557339D-07 0.00000000000000D+00
|
|
1 8 1 8 0.10820249529299D+01 0.00000000000000D+00
|
|
1 8 2 8 -0.18477431794885D-11 0.00000000000000D+00
|
|
1 8 3 8 -0.27887664968116D-07 0.00000000000000D+00
|
|
2 8 1 7 -0.67781756037174D-07 0.00000000000000D+00
|
|
2 8 2 7 -0.29571314578437D-08 0.00000000000000D+00
|
|
2 8 3 7 -0.54229570698203D-07 0.00000000000000D+00
|
|
2 8 1 8 -0.18478108544460D-11 0.00000000000000D+00
|
|
2 8 2 8 0.10820252294750D+01 0.00000000000000D+00
|
|
2 8 3 8 -0.52221318563112D-07 0.00000000000000D+00
|
|
3 8 1 7 -0.45121024318989D-11 0.00000000000000D+00
|
|
3 8 2 7 -0.40397912140786D-11 0.00000000000000D+00
|
|
3 8 3 7 -0.64486114316065D-12 0.00000000000000D+00
|
|
3 8 1 8 -0.27887665281039D-07 0.00000000000000D+00
|
|
3 8 2 8 -0.52221318430486D-07 0.00000000000000D+00
|
|
3 8 3 8 0.14854165823844D+01 0.00000000000000D+00
|