mirror of https://github.com/abinit/abinit.git
2084 lines
134 KiB
Plaintext
2084 lines
134 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 100401
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BaTiO3 phonons on 2 2 2 mesh
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usepaw 0
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natom 5
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nkpt 512
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nsppol 1
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nsym 48
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ntypat 3
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occopt 1
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nband 20
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acell 0.72545077935000D+01 0.72545077935000D+01 0.72545077935000D+01
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amu 0.40078000000000D+02 0.47880000000000D+02 0.15999400000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.40000000000000D+02
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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 -118130
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kpt 0.62500000000000D-01 0.62500000000000D-01 0.62500000000000D-01
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0.18750000000000D+00 0.62500000000000D-01 0.62500000000000D-01
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ngfft 45 45 45
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1 1 1 1 1 1 1 1 1 1 1 1
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|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02 0.19531250000000D-02
|
|
0.19531250000000D-02 0.19531250000000D-02
|
|
xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
|
|
0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
|
|
0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
|
|
0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
|
|
znucl 0.20000000000000D+02 0.22000000000000D+02 0.80000000000000D+01
|
|
zion 0.10000000000000D+02 0.12000000000000D+02 0.60000000000000D+01
|
|
|
|
Description of the potentials (KB energies)
|
|
vrsio8 (for pseudopotentials)=100401
|
|
usepaw = 0
|
|
dimekb = 6 lmnmax= 6
|
|
Atom type= 1 pspso= 0 nekb= 6
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 1.0109283E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
2 0 2 0.0000000E+00 9.8889923E-01 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
3 1 1 0.0000000E+00 0.0000000E+00 3.0423997E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 4.6981788E-01
|
|
0.0000000E+00 0.0000000E+00
|
|
5 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
-3.4138998E+00 0.0000000E+00
|
|
6 2 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
-3.4138998E+00 0.0000000E+00
|
|
Atom type= 2 pspso= 0 nekb= 6
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 1.1316204E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
2 0 2 0.0000000E+00 1.2586166E+00 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
3 1 1 0.0000000E+00 0.0000000E+00 1.9599934E+00 0.0000000E+00
|
|
0.0000000E+00 0.0000000E+00
|
|
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 -8.4187354E-02
|
|
0.0000000E+00 0.0000000E+00
|
|
5 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
-5.2118155E+00 0.0000000E+00
|
|
6 2 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
-5.2118155E+00 0.0000000E+00
|
|
Atom type= 3 pspso= 0 nekb= 5
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 6.0530903E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00
|
|
2 0 2 0.0000000E+00 8.2390327E-01 0.0000000E+00 0.0000000E+00
|
|
0.0000000E+00
|
|
3 1 1 0.0000000E+00 0.0000000E+00 -4.7459118E+00 0.0000000E+00
|
|
0.0000000E+00
|
|
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 -1.1579192E+00
|
|
0.0000000E+00
|
|
5 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
|
|
-1.3288325E+00
|
|
|
|
**** Database of total energy derivatives ****
|
|
Number of data blocks= 6
|
|
|
|
Total energy - # elements : 1
|
|
-0.14796664962234D+03 0.00000000000000D+00
|
|
|
|
1st derivatives - # elements : 21
|
|
1 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 1 0.00000000000000D+00 0.00000000000000D+00
|
|
3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 2 0.00000000000000D+00 0.00000000000000D+00
|
|
2 2 0.00000000000000D+00 0.00000000000000D+00
|
|
3 2 0.00000000000000D+00 0.00000000000000D+00
|
|
1 3 0.00000000000000D+00 0.00000000000000D+00
|
|
2 3 0.00000000000000D+00 0.00000000000000D+00
|
|
3 3 0.00000000000000D+00 0.00000000000000D+00
|
|
1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
2 4 0.00000000000000D+00 0.00000000000000D+00
|
|
3 4 0.00000000000000D+00 0.00000000000000D+00
|
|
1 5 0.00000000000000D+00 0.00000000000000D+00
|
|
2 5 0.00000000000000D+00 0.00000000000000D+00
|
|
3 5 0.00000000000000D+00 0.00000000000000D+00
|
|
1 8 0.12427047663480D-07 0.00000000000000D+00
|
|
2 8 0.12427047654806D-07 0.00000000000000D+00
|
|
3 8 0.12427047661745D-07 0.00000000000000D+00
|
|
1 9 0.00000000000000D+00 0.00000000000000D+00
|
|
2 9 0.00000000000000D+00 0.00000000000000D+00
|
|
3 9 0.00000000000000D+00 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 468
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.44022776710835D+00 0.00000000000000D+00
|
|
2 1 1 1 0.60563696263235D-15 0.00000000000000D+00
|
|
3 1 1 1 0.55359550823055D-15 0.00000000000000D+00
|
|
1 2 1 1 -0.13543711147235D+01 0.00000000000000D+00
|
|
2 2 1 1 0.66705135376369D-15 0.00000000000000D+00
|
|
3 2 1 1 0.66705136133070D-15 0.00000000000000D+00
|
|
1 3 1 1 0.74441943162549D+00 0.00000000000000D+00
|
|
2 3 1 1 -0.31240844596803D-15 0.00000000000000D+00
|
|
3 3 1 1 -0.12311909345560D-14 0.00000000000000D+00
|
|
1 4 1 1 -0.57591648674212D+00 0.00000000000000D+00
|
|
2 4 1 1 0.27091080628024D-15 0.00000000000000D+00
|
|
3 4 1 1 0.27009765466606D-15 0.00000000000000D+00
|
|
1 5 1 1 0.74441943162552D+00 0.00000000000000D+00
|
|
2 5 1 1 -0.12311906767083D-14 0.00000000000000D+00
|
|
3 5 1 1 -0.25955358967126D-15 0.00000000000000D+00
|
|
1 7 1 1 -0.46633590929480D+02 0.00000000000000D+00
|
|
2 7 1 1 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 1 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 2 1 0.60563696263235D-15 0.00000000000000D+00
|
|
2 1 2 1 0.44022776710744D+00 0.00000000000000D+00
|
|
3 1 2 1 -0.36731878338731D-15 0.00000000000000D+00
|
|
1 2 2 1 0.66705135376369D-15 0.00000000000000D+00
|
|
2 2 2 1 -0.13543711147235D+01 0.00000000000000D+00
|
|
3 2 2 1 0.61481808273114D-15 0.00000000000000D+00
|
|
1 3 2 1 -0.31240844596803D-15 0.00000000000000D+00
|
|
2 3 2 1 -0.57591648674215D+00 0.00000000000000D+00
|
|
3 3 2 1 -0.31901169699547D-15 0.00000000000000D+00
|
|
1 4 2 1 0.27091080628024D-15 0.00000000000000D+00
|
|
2 4 2 1 0.74441943162550D+00 0.00000000000000D+00
|
|
3 4 2 1 0.37285357692516D-15 0.00000000000000D+00
|
|
1 5 2 1 -0.12311906767083D-14 0.00000000000000D+00
|
|
2 5 2 1 0.74441943162564D+00 0.00000000000000D+00
|
|
3 5 2 1 -0.30134117927353D-15 0.00000000000000D+00
|
|
1 7 2 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 7 2 1 -0.46633590929480D+02 0.00000000000000D+00
|
|
3 7 2 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 3 1 0.55359550823055D-15 0.00000000000000D+00
|
|
2 1 3 1 -0.36731878338731D-15 0.00000000000000D+00
|
|
3 1 3 1 0.44022776710744D+00 0.00000000000000D+00
|
|
1 2 3 1 0.66705136133070D-15 0.00000000000000D+00
|
|
2 2 3 1 0.61481808273114D-15 0.00000000000000D+00
|
|
3 2 3 1 -0.13543711147235D+01 0.00000000000000D+00
|
|
1 3 3 1 -0.12311909345560D-14 0.00000000000000D+00
|
|
2 3 3 1 -0.31901169699547D-15 0.00000000000000D+00
|
|
3 3 3 1 0.74441943162564D+00 0.00000000000000D+00
|
|
1 4 3 1 0.27009765466606D-15 0.00000000000000D+00
|
|
2 4 3 1 0.37285357692516D-15 0.00000000000000D+00
|
|
3 4 3 1 0.74441943162554D+00 0.00000000000000D+00
|
|
1 5 3 1 -0.25955358967126D-15 0.00000000000000D+00
|
|
2 5 3 1 -0.30134117927353D-15 0.00000000000000D+00
|
|
3 5 3 1 -0.57591648674209D+00 0.00000000000000D+00
|
|
1 7 3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 7 3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 3 1 -0.46633590929480D+02 0.00000000000000D+00
|
|
1 1 1 2 -0.13543711149317D+01 0.00000000000000D+00
|
|
2 1 1 2 0.66705135376369D-15 0.00000000000000D+00
|
|
3 1 1 2 0.66705136133070D-15 0.00000000000000D+00
|
|
1 2 1 2 0.20339268221369D+01 0.00000000000000D+00
|
|
2 2 1 2 -0.39230242601602D-15 0.00000000000000D+00
|
|
3 2 1 2 -0.33007346434443D-15 0.00000000000000D+00
|
|
1 3 1 2 0.46015742973828D+00 0.00000000000000D+00
|
|
2 3 1 2 0.33055406368330D-15 0.00000000000000D+00
|
|
3 3 1 2 -0.32530832652775D-15 0.00000000000000D+00
|
|
1 4 1 2 -0.16051680102905D+01 0.00000000000000D+00
|
|
2 4 1 2 -0.27977358930399D-15 0.00000000000000D+00
|
|
3 4 1 2 -0.34222363443990D-15 0.00000000000000D+00
|
|
1 5 1 2 0.46015742973828D+00 0.00000000000000D+00
|
|
2 5 1 2 -0.32552940212699D-15 0.00000000000000D+00
|
|
3 5 1 2 0.33055406398138D-15 0.00000000000000D+00
|
|
1 7 1 2 -0.30081664860663D+02 0.00000000000000D+00
|
|
2 7 1 2 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 1 2 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 2 2 0.66705135376369D-15 0.00000000000000D+00
|
|
2 1 2 2 -0.13543711149317D+01 0.00000000000000D+00
|
|
3 1 2 2 0.61481808273114D-15 0.00000000000000D+00
|
|
1 2 2 2 -0.39230242601602D-15 0.00000000000000D+00
|
|
2 2 2 2 0.20339268221351D+01 0.00000000000000D+00
|
|
3 2 2 2 -0.52142590493359D-15 0.00000000000000D+00
|
|
1 3 2 2 0.33055406368330D-15 0.00000000000000D+00
|
|
2 3 2 2 -0.16051680102906D+01 0.00000000000000D+00
|
|
3 3 2 2 -0.38052260978116D-15 0.00000000000000D+00
|
|
1 4 2 2 -0.27977358930399D-15 0.00000000000000D+00
|
|
2 4 2 2 0.46015742973828D+00 0.00000000000000D+00
|
|
3 4 2 2 0.38227766018642D-15 0.00000000000000D+00
|
|
1 5 2 2 -0.32552940212699D-15 0.00000000000000D+00
|
|
2 5 2 2 0.46015742973828D+00 0.00000000000000D+00
|
|
3 5 2 2 -0.95147228202816D-16 0.00000000000000D+00
|
|
1 7 2 2 0.00000000000000D+00 0.00000000000000D+00
|
|
2 7 2 2 -0.30081664860663D+02 0.00000000000000D+00
|
|
3 7 2 2 0.00000000000000D+00 0.00000000000000D+00
|
|
1 1 3 2 0.66705136133070D-15 0.00000000000000D+00
|
|
2 1 3 2 0.61481808273114D-15 0.00000000000000D+00
|
|
3 1 3 2 -0.13543711149317D+01 0.00000000000000D+00
|
|
1 2 3 2 -0.33007346434443D-15 0.00000000000000D+00
|
|
2 2 3 2 -0.52142590493359D-15 0.00000000000000D+00
|
|
3 2 3 2 0.20339268221360D+01 0.00000000000000D+00
|
|
1 3 3 2 -0.32530832652775D-15 0.00000000000000D+00
|
|
2 3 3 2 -0.38052260978116D-15 0.00000000000000D+00
|
|
3 3 3 2 0.46015742973826D+00 0.00000000000000D+00
|
|
1 4 3 2 -0.34222363443990D-15 0.00000000000000D+00
|
|
2 4 3 2 0.38227766018642D-15 0.00000000000000D+00
|
|
3 4 3 2 0.46015742973828D+00 0.00000000000000D+00
|
|
1 5 3 2 0.33055406398138D-15 0.00000000000000D+00
|
|
2 5 3 2 -0.95147228202816D-16 0.00000000000000D+00
|
|
3 5 3 2 -0.16051680102908D+01 0.00000000000000D+00
|
|
1 7 3 2 0.00000000000000D+00 0.00000000000000D+00
|
|
2 7 3 2 0.00000000000000D+00 0.00000000000000D+00
|
|
3 7 3 2 -0.30081664860663D+02 0.00000000000000D+00
|
|
1 1 1 3 0.74441943158311D+00 0.00000000000000D+00
|
|
2 1 1 3 -0.31240844596803D-15 0.00000000000000D+00
|
|
3 1 1 3 -0.12311909345560D-14 0.00000000000000D+00
|
|
1 2 1 3 0.46015743074283D+00 0.00000000000000D+00
|
|
2 2 1 3 0.33055406368330D-15 0.00000000000000D+00
|
|
3 2 1 3 -0.32530832652775D-15 0.00000000000000D+00
|
|
1 3 1 3 0.13441223885061D+01 0.00000000000000D+00
|
|
2 3 1 3 0.55802230454153D-15 0.00000000000000D+00
|
|
3 3 1 3 0.15501728220869D-14 0.00000000000000D+00
|
|
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2 9 3 8 -0.10970282638341D-14 0.00000000000000D+00
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3 9 3 8 -0.44917899619488D-15 0.00000000000000D+00
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1 1 1 9 -0.12550838416575D-14 0.00000000000000D+00
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2 1 1 9 -0.77590935165731D-14 0.00000000000000D+00
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|
3 1 1 9 0.41523005530845D-14 0.00000000000000D+00
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|
1 2 1 9 0.10911740531430D-14 0.00000000000000D+00
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|
2 2 1 9 -0.30116764699145D-13 0.00000000000000D+00
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|
3 2 1 9 -0.73682055193957D-13 0.00000000000000D+00
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|
1 3 1 9 -0.50402923013241D-15 0.00000000000000D+00
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|
2 3 1 9 -0.14801285031825D-13 0.00000000000000D+00
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|
3 3 1 9 0.95468586892533D-14 0.00000000000000D+00
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|
1 4 1 9 -0.10994967000030D-15 0.00000000000000D+00
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2 4 1 9 -0.15417497859093D-13 0.00000000000000D+00
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|
3 4 1 9 -0.27314664755951D-13 0.00000000000000D+00
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1 5 1 9 -0.26200052234763D-15 0.00000000000000D+00
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2 5 1 9 0.69389283030694D-14 0.00000000000000D+00
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3 5 1 9 -0.20210640171579D-13 0.00000000000000D+00
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|
1 7 1 9 0.00000000000000D+00 0.00000000000000D+00
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2 7 1 9 0.00000000000000D+00 0.00000000000000D+00
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3 7 1 9 0.00000000000000D+00 0.00000000000000D+00
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1 8 1 9 -0.22894124992300D-09 0.00000000000000D+00
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2 8 1 9 -0.25369882352648D-09 0.00000000000000D+00
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3 8 1 9 -0.25369867118021D-09 0.00000000000000D+00
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1 9 1 9 0.12788612032355D+01 0.00000000000000D+00
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2 9 1 9 -0.40586548153997D-15 0.00000000000000D+00
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3 9 1 9 -0.10274835019789D-14 0.00000000000000D+00
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|
1 1 2 9 -0.20958644365283D-14 0.00000000000000D+00
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|
2 1 2 9 0.48528100092113D-15 0.00000000000000D+00
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3 1 2 9 -0.16317514770297D-14 0.00000000000000D+00
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1 2 2 9 -0.24055964422889D-13 0.00000000000000D+00
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|
2 2 2 9 0.19149721664636D-14 0.00000000000000D+00
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3 2 2 9 -0.72090394775770D-13 0.00000000000000D+00
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1 3 2 9 -0.25155106949293D-14 0.00000000000000D+00
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2 3 2 9 -0.18339483237740D-15 0.00000000000000D+00
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3 3 2 9 -0.31830440342246D-13 0.00000000000000D+00
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1 4 2 9 -0.14750984069159D-13 0.00000000000000D+00
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2 4 2 9 -0.34010322859977D-15 0.00000000000000D+00
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3 4 2 9 0.61791488828494D-14 0.00000000000000D+00
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1 5 2 9 0.11982235733514D-13 0.00000000000000D+00
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2 5 2 9 0.24514640864057D-15 0.00000000000000D+00
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|
3 5 2 9 -0.25093444015956D-13 0.00000000000000D+00
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|
1 7 2 9 0.00000000000000D+00 0.00000000000000D+00
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|
2 7 2 9 0.00000000000000D+00 0.00000000000000D+00
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|
3 7 2 9 0.00000000000000D+00 0.00000000000000D+00
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|
1 8 2 9 0.66707389924447D-10 0.00000000000000D+00
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|
2 8 2 9 0.10322459683670D-09 0.00000000000000D+00
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|
3 8 2 9 0.66707735423630D-10 0.00000000000000D+00
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|
1 9 2 9 -0.40078833190745D-15 0.00000000000000D+00
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|
2 9 2 9 0.12788612112435D+01 0.00000000000000D+00
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3 9 2 9 0.16604278643739D-15 0.00000000000000D+00
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|
1 1 3 9 -0.58383608392752D-14 0.00000000000000D+00
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|
2 1 3 9 -0.55088817842706D-15 0.00000000000000D+00
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|
3 1 3 9 0.47330096130817D-15 0.00000000000000D+00
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|
1 2 3 9 -0.78850667516327D-13 0.00000000000000D+00
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|
2 2 3 9 -0.71583228254658D-13 0.00000000000000D+00
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|
3 2 3 9 0.18632081600809D-14 0.00000000000000D+00
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|
1 3 3 9 0.98533839385753D-14 0.00000000000000D+00
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|
2 3 3 9 -0.24700994215018D-13 0.00000000000000D+00
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|
3 3 3 9 -0.27914136178885D-15 0.00000000000000D+00
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|
1 4 3 9 -0.23967760668935D-13 0.00000000000000D+00
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|
2 4 3 9 0.80226254606450D-14 0.00000000000000D+00
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3 4 3 9 0.30254621010201D-15 0.00000000000000D+00
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1 5 3 9 -0.26920190476831D-13 0.00000000000000D+00
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2 5 3 9 -0.30672520679795D-13 0.00000000000000D+00
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3 5 3 9 0.57680661181984D-15 0.00000000000000D+00
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1 7 3 9 0.00000000000000D+00 0.00000000000000D+00
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2 7 3 9 0.00000000000000D+00 0.00000000000000D+00
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3 7 3 9 0.00000000000000D+00 0.00000000000000D+00
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1 8 3 9 -0.12689193867631D-09 0.00000000000000D+00
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2 8 3 9 -0.12689075821707D-09 0.00000000000000D+00
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3 8 3 9 -0.87265455452607D-10 0.00000000000000D+00
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1 9 3 9 -0.68407961297351D-15 0.00000000000000D+00
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2 9 3 9 -0.67677210938512D-16 0.00000000000000D+00
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|
3 9 3 9 0.12788612193493D+01 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.39441635643175D+01 0.00000000000000D+00
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|
2 1 1 1 0.96439776744191D-15 0.00000000000000D+00
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|
3 1 1 1 0.91705734589737D-15 0.00000000000000D+00
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|
1 2 1 1 0.13408685344644D-13 0.42649841063296D-14
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|
2 2 1 1 -0.48369713059889D-14 0.13731247685678D-15
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|
3 2 1 1 -0.43558822854728D-14 0.11158858094223D-14
|
|
1 3 1 1 0.74850279710358D-14 0.89557936850571D-15
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|
2 3 1 1 0.18070237583887D-18 -0.21565497431468D-15
|
|
3 3 1 1 -0.32751732591982D-14 -0.11116831036382D-14
|
|
1 4 1 1 -0.37683531024307D+01 -0.11221162526186D-11
|
|
2 4 1 1 0.48107259834472D-16 0.00000000000000D+00
|
|
3 4 1 1 0.49733563108382D-16 0.00000000000000D+00
|
|
1 5 1 1 0.74850280544970D-14 0.78611113566487D-15
|
|
2 5 1 1 -0.32175673977588D-14 -0.68363705339082D-16
|
|
3 5 1 1 -0.12543850695825D-17 0.42649088126211D-15
|
|
1 1 2 1 0.96439776744191D-15 0.00000000000000D+00
|
|
2 1 2 1 0.43587432235881D+00 0.00000000000000D+00
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|
3 1 2 1 -0.13788779050137D-15 0.00000000000000D+00
|
|
1 2 2 1 -0.48369713059889D-14 0.13731247685678D-15
|
|
2 2 2 1 -0.45084435845862D-14 0.11205393381006D-14
|
|
3 2 2 1 0.54453360001416D-16 0.18947773906887D-16
|
|
1 3 2 1 0.18070237583887D-18 -0.21565497431468D-15
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|
2 3 2 1 0.23659936572473D-14 -0.44081402653567D-15
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|
3 3 2 1 -0.22240208452589D-18 -0.96362897945628D-17
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|
1 4 2 1 0.48107259834472D-16 0.00000000000000D+00
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|
2 4 2 1 0.85096379484302D+00 -0.35997411120592D-13
|
|
3 4 2 1 -0.21961670566959D-15 0.00000000000000D+00
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|
1 5 2 1 -0.32175673977588D-14 -0.68363705339082D-16
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|
2 5 2 1 -0.35397962922284D-14 -0.71064616664580D-15
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|
3 5 2 1 -0.22240208484298D-18 -0.10920863613413D-16
|
|
1 1 3 1 0.91705734589737D-15 0.00000000000000D+00
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|
2 1 3 1 -0.13788779050137D-15 0.00000000000000D+00
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|
3 1 3 1 0.43587432235881D+00 0.00000000000000D+00
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|
1 2 3 1 -0.43558822854728D-14 0.11158858094223D-14
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|
2 2 3 1 0.54453360001416D-16 0.18947773906887D-16
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|
3 2 3 1 -0.45084435672253D-14 0.11216315978496D-14
|
|
1 3 3 1 -0.32751732591982D-14 -0.11116831036382D-14
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|
2 3 3 1 -0.22240208452589D-18 -0.96362897945628D-17
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|
3 3 3 1 -0.35397959587712D-14 -0.71069532015620D-15
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|
1 4 3 1 0.49733563108382D-16 0.00000000000000D+00
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|
2 4 3 1 -0.21961670566959D-15 0.00000000000000D+00
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|
3 4 3 1 0.85096379484301D+00 -0.35997411120592D-13
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|
1 5 3 1 -0.12543850695825D-17 0.42649088126211D-15
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|
2 5 3 1 -0.22240208484298D-18 -0.10920863613413D-16
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|
3 5 3 1 0.23659936766341D-14 -0.44762092830554D-15
|
|
1 1 1 2 0.13408685344618D-13 -0.42649841063296D-14
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|
2 1 1 2 -0.48369713059889D-14 -0.13731247685678D-15
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|
3 1 1 2 -0.43558822854728D-14 -0.11158858094223D-14
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|
1 2 1 2 0.20202590670409D+02 0.00000000000000D+00
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|
2 2 1 2 0.12431313290975D-15 0.00000000000000D+00
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3 2 1 2 0.19331158189579D-15 0.00000000000000D+00
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1 3 1 2 -0.39148439001103D+01 -0.16461536008807D-10
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2 3 1 2 0.72947627500748D-16 0.00000000000000D+00
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3 3 1 2 -0.55649458538717D-16 0.00000000000000D+00
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1 4 1 2 0.15565612289844D-13 0.12555191966486D-13
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|
2 4 1 2 -0.35016875341497D-17 0.79321768937718D-15
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|
3 4 1 2 -0.30374063918113D-17 -0.12761564106698D-14
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|
1 5 1 2 -0.39148439001104D+01 -0.16461536008807D-10
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|
3 5 1 2 0.72947627798824D-16 0.00000000000000D+00
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|
1 1 2 2 -0.48369713059889D-14 -0.13731247685678D-15
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|
2 1 2 2 -0.45084435845862D-14 -0.11205393381006D-14
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|
3 1 2 2 0.54453360001416D-16 -0.18947773906887D-16
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|
1 2 2 2 0.12431313290975D-15 0.00000000000000D+00
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|
2 2 2 2 0.20831560571805D+01 0.00000000000000D+00
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3 2 2 2 -0.19104527517784D-15 0.00000000000000D+00
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1 3 2 2 0.72947627500748D-16 0.00000000000000D+00
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|
2 3 2 2 -0.17836776888725D+01 0.30214587704650D-11
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|
3 3 2 2 -0.67329326313576D-15 0.00000000000000D+00
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|
1 4 2 2 -0.35016875341497D-17 0.79321768937718D-15
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|
2 4 2 2 0.34511458635946D-14 -0.21849121079221D-14
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|
3 4 2 2 -0.47298084837501D-19 -0.13103044508442D-16
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|
1 5 2 2 -0.57463803111738D-16 0.00000000000000D+00
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|
2 5 2 2 0.47383175066424D+00 -0.12355478277438D-11
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|
3 5 2 2 -0.26090939560041D-15 0.00000000000000D+00
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|
1 1 3 2 -0.43558822854728D-14 -0.11158858094223D-14
|
|
2 1 3 2 0.54453360001416D-16 -0.18947773906887D-16
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|
3 1 3 2 -0.45084435672253D-14 -0.11216315978496D-14
|
|
1 2 3 2 0.19331158189579D-15 0.00000000000000D+00
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|
2 2 3 2 -0.19104527517784D-15 0.00000000000000D+00
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|
3 2 3 2 0.20831560571805D+01 0.00000000000000D+00
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1 3 3 2 -0.55649458538717D-16 0.00000000000000D+00
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|
2 3 3 2 -0.67329326313576D-15 0.00000000000000D+00
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|
3 3 3 2 0.47383175066426D+00 -0.12355478277438D-11
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|
1 4 3 2 -0.30374063918113D-17 -0.12761564106698D-14
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|
2 4 3 2 -0.47298084837501D-19 -0.13103044508442D-16
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|
3 4 3 2 0.34510620073285D-14 -0.21922955779135D-14
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|
1 5 3 2 0.72947627798824D-16 0.00000000000000D+00
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|
2 5 3 2 -0.26090939560041D-15 0.00000000000000D+00
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|
3 5 3 2 -0.17836776888723D+01 0.30214587704650D-11
|
|
1 1 1 3 0.74850279710271D-14 -0.89557936850571D-15
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|
2 1 1 3 0.18070237583887D-18 0.21565497431468D-15
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|
3 1 1 3 -0.32751732591982D-14 0.11116831036382D-14
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|
1 2 1 3 -0.39148439004289D+01 0.82080325945488D-10
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|
2 2 1 3 0.72947627500748D-16 0.00000000000000D+00
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|
3 2 1 3 -0.55649458538717D-16 0.00000000000000D+00
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|
1 3 1 3 0.29148063262164D+01 0.00000000000000D+00
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|
2 3 1 3 0.68717619427297D-15 0.00000000000000D+00
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|
3 3 1 3 0.16810190836470D-14 0.00000000000000D+00
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|
1 4 1 3 0.45017896663938D-14 -0.47166668140658D-15
|
|
2 4 1 3 0.19305404386553D-14 0.41018223203449D-16
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|
3 4 1 3 0.75263104174949D-18 -0.25589452875726D-15
|
|
1 5 1 3 0.15241962454954D+01 0.00000000000000D+00
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|
2 5 1 3 0.28864355900683D-16 0.00000000000000D+00
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|
3 5 1 3 0.29840137865029D-16 0.00000000000000D+00
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|
1 1 2 3 0.18070237583887D-18 0.21565497431468D-15
|
|
2 1 2 3 0.23659936572472D-14 0.44081402653567D-15
|
|
3 1 2 3 -0.22240208452589D-18 0.96362897945628D-17
|
|
1 2 2 3 0.72947627500748D-16 0.00000000000000D+00
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|
2 2 2 3 -0.17836776905745D+01 -0.31025727313263D-11
|
|
3 2 2 3 -0.67329326313576D-15 0.00000000000000D+00
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|
1 3 2 3 0.68717619427297D-15 0.00000000000000D+00
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|
2 3 2 3 0.90001639136699D+01 0.00000000000000D+00
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|
3 3 2 3 0.73922202562459D-15 0.00000000000000D+00
|
|
1 4 2 3 0.19305404386553D-14 0.41018223203449D-16
|
|
2 4 2 3 -0.23725254745150D-14 0.42638744906354D-15
|
|
3 4 2 3 0.13344125090579D-18 0.65525181373882D-17
|
|
1 5 2 3 0.28864355900683D-16 0.00000000000000D+00
|
|
2 5 2 3 -0.32412848133144D+01 -0.39775601229289D-12
|
|
3 5 2 3 -0.13177002340175D-15 0.00000000000000D+00
|
|
1 1 3 3 -0.32751732591982D-14 0.11116831036382D-14
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|
2 1 3 3 -0.22240208452589D-18 0.96362897945628D-17
|
|
3 1 3 3 -0.35397959587712D-14 0.71069532015620D-15
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|
1 2 3 3 -0.55649458540333D-16 0.00000000000000D+00
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|
2 2 3 3 -0.67329326313576D-15 0.00000000000000D+00
|
|
3 2 3 3 0.47383175066426D+00 0.12355478277438D-11
|
|
1 3 3 3 0.16810190836468D-14 0.00000000000000D+00
|
|
2 3 3 3 0.73922202562459D-15 0.00000000000000D+00
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|
3 3 3 3 0.14555965290451D+01 0.00000000000000D+00
|
|
1 4 3 3 0.75263104174949D-18 -0.25589452875726D-15
|
|
2 4 3 3 0.13344125090579D-18 0.65525181373882D-17
|
|
3 4 3 3 0.14531058702483D-14 0.26857255698326D-15
|
|
1 5 3 3 0.29840137865029D-16 0.00000000000000D+00
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|
2 5 3 3 -0.13177002340175D-15 0.00000000000000D+00
|
|
3 5 3 3 -0.32412848133144D+01 0.39775601229289D-12
|
|
1 1 1 4 -0.37683531042353D+01 0.35668238377280D-10
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|
2 1 1 4 0.48107259834472D-16 0.00000000000000D+00
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|
3 1 1 4 0.49733563108382D-16 0.00000000000000D+00
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|
1 2 1 4 0.15565612289865D-13 -0.12555191966486D-13
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|
2 2 1 4 -0.35016875341497D-17 -0.79321768937718D-15
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|
3 2 1 4 -0.30374063918113D-17 0.12761564106698D-14
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|
1 3 1 4 0.45017896663979D-14 0.47166668140658D-15
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|
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|
3 3 1 4 0.75263104174949D-18 0.25589452875726D-15
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|
1 4 1 4 0.20787835260300D+02 0.00000000000000D+00
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|
2 4 1 4 0.10641761463610D-14 0.00000000000000D+00
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|
3 4 1 4 0.10974189558703D-14 0.00000000000000D+00
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|
1 5 1 4 0.44910167821010D-14 0.53747618533023D-15
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|
2 5 1 4 0.10842142550332D-18 -0.12939296057534D-15
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|
3 5 1 4 0.20316989331316D-14 -0.66700979841245D-15
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|
1 1 2 4 0.48107259834472D-16 0.00000000000000D+00
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|
2 1 2 4 0.85096379265529D+00 -0.37493812032016D-12
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3 1 2 4 -0.21961670566959D-15 0.00000000000000D+00
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1 2 2 4 -0.35016875341497D-17 -0.79321768937718D-15
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|
2 2 2 4 0.34511458635947D-14 0.21849121079221D-14
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|
3 2 2 4 -0.47298084837501D-19 0.13103044508442D-16
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|
1 3 2 4 0.19305404386553D-14 -0.41018223203449D-16
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|
2 3 2 4 -0.23725254745151D-14 -0.42638744906354D-15
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|
3 3 2 4 0.13344125090579D-18 -0.65525181373882D-17
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|
1 4 2 4 0.10641761463610D-14 0.00000000000000D+00
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|
2 4 2 4 0.24406172181612D+01 0.00000000000000D+00
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|
3 4 2 4 -0.30032435391125D-15 0.00000000000000D+00
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|
1 5 2 4 0.10842142550332D-18 -0.12939296057534D-15
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|
2 5 2 4 0.14195961943415D-14 -0.26448839971748D-15
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3 5 2 4 -0.13344125071553D-18 -0.57817101656124D-17
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1 1 3 4 0.49733563108382D-16 0.00000000000000D+00
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2 1 3 4 -0.21961670566959D-15 0.00000000000000D+00
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|
3 1 3 4 0.85096379265528D+00 -0.37493812032016D-12
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1 2 3 4 -0.30374063918113D-17 0.12761564106698D-14
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2 2 3 4 -0.47298084837501D-19 0.13103044508442D-16
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|
3 2 3 4 0.34510620073286D-14 0.21922955779135D-14
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|
1 3 3 4 0.75263104174949D-18 0.25589452875726D-15
|
|
2 3 3 4 0.13344125090579D-18 -0.65525181373882D-17
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|
3 3 3 4 0.14531058702483D-14 -0.26857255698326D-15
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1 4 3 4 0.10974189558703D-14 0.00000000000000D+00
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2 4 3 4 -0.30032435391125D-15 0.00000000000000D+00
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3 4 3 4 0.24406172181607D+01 0.00000000000000D+00
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|
1 5 3 4 0.20316989331316D-14 -0.66700979841245D-15
|
|
2 5 3 4 -0.13344125071553D-18 -0.57817101656124D-17
|
|
3 5 3 4 -0.21238775752064D-14 -0.42641304878598D-15
|
|
1 1 1 5 0.74850280544884D-14 -0.78611113566487D-15
|
|
2 1 1 5 -0.32175673977588D-14 0.68363705339082D-16
|
|
3 1 1 5 -0.12543850695825D-17 -0.42649088126211D-15
|
|
1 2 1 5 -0.39148439004289D+01 0.82080325945488D-10
|
|
2 2 1 5 -0.57463803111738D-16 0.00000000000000D+00
|
|
3 2 1 5 0.72947627798824D-16 0.00000000000000D+00
|
|
1 3 1 5 0.15241962454954D+01 0.00000000000000D+00
|
|
2 3 1 5 0.28864355900683D-16 0.00000000000000D+00
|
|
3 3 1 5 0.29840137865029D-16 0.00000000000000D+00
|
|
1 4 1 5 0.44910167820968D-14 -0.53747618533023D-15
|
|
2 4 1 5 0.10842142550332D-18 0.12939296057534D-15
|
|
3 4 1 5 0.20316989331316D-14 0.66700979841245D-15
|
|
1 5 1 5 0.29148063262164D+01 0.00000000000000D+00
|
|
2 5 1 5 0.17107725523794D-14 0.00000000000000D+00
|
|
3 5 1 5 0.63650175518393D-15 0.00000000000000D+00
|
|
1 1 2 5 -0.32175673977588D-14 0.68363705339082D-16
|
|
2 1 2 5 -0.35397962922284D-14 0.71064616664580D-15
|
|
3 1 2 5 -0.22240208484298D-18 0.10920863613413D-16
|
|
1 2 2 5 -0.57463803113354D-16 0.00000000000000D+00
|
|
2 2 2 5 0.47383175066424D+00 0.12355478277438D-11
|
|
3 2 2 5 -0.26090939560041D-15 0.00000000000000D+00
|
|
1 3 2 5 0.28864355900683D-16 0.00000000000000D+00
|
|
2 3 2 5 -0.32412848133144D+01 0.39775601229289D-12
|
|
3 3 2 5 -0.13177002340175D-15 0.00000000000000D+00
|
|
1 4 2 5 0.10842142550332D-18 0.12939296057534D-15
|
|
2 4 2 5 0.14195961943415D-14 0.26448839971748D-15
|
|
3 4 2 5 -0.13344125071553D-18 0.57817101656124D-17
|
|
1 5 2 5 0.17107725523792D-14 0.00000000000000D+00
|
|
2 5 2 5 0.14555965290460D+01 0.00000000000000D+00
|
|
3 5 2 5 0.44677843695746D-15 0.00000000000000D+00
|
|
1 1 3 5 -0.12543850695825D-17 -0.42649088126211D-15
|
|
2 1 3 5 -0.22240208484298D-18 0.10920863613413D-16
|
|
3 1 3 5 0.23659936766341D-14 0.44762092830554D-15
|
|
1 2 3 5 0.72947627798824D-16 0.00000000000000D+00
|
|
2 2 3 5 -0.26090939560041D-15 0.00000000000000D+00
|
|
3 2 3 5 -0.17836776905744D+01 -0.31025727313263D-11
|
|
1 3 3 5 0.29840137865029D-16 0.00000000000000D+00
|
|
2 3 3 5 -0.13177002340175D-15 0.00000000000000D+00
|
|
3 3 3 5 -0.32412848133144D+01 -0.39775601229289D-12
|
|
1 4 3 5 0.20316989331316D-14 0.66700979841245D-15
|
|
2 4 3 5 -0.13344125071553D-18 0.57817101656124D-17
|
|
3 4 3 5 -0.21238775752064D-14 0.42641304878598D-15
|
|
1 5 3 5 0.63650175518393D-15 0.00000000000000D+00
|
|
2 5 3 5 0.44677843695746D-15 0.00000000000000D+00
|
|
3 5 3 5 0.90001639136703D+01 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.20146095525447D+01 0.00000000000000D+00
|
|
2 1 1 1 -0.36316393932335D-15 0.00000000000000D+00
|
|
3 1 1 1 0.10848969041794D-14 0.00000000000000D+00
|
|
1 2 1 1 0.91867631760866D-15 0.00000000000000D+00
|
|
2 2 1 1 -0.50359441971239D+01 -0.63497216738665D-10
|
|
3 2 1 1 0.16891032942051D-14 0.00000000000000D+00
|
|
1 3 1 1 0.41544244096648D-14 -0.20775075075342D-14
|
|
2 3 1 1 -0.10505006633429D-18 -0.87086940945011D-15
|
|
3 3 1 1 -0.45812457502138D-14 -0.47704351399173D-15
|
|
1 4 1 1 0.53659104214667D-14 0.26303250431611D-14
|
|
2 4 1 1 0.13131331424732D-18 -0.90843071566362D-15
|
|
3 4 1 1 0.13131371717060D-18 -0.41304634063029D-16
|
|
1 5 1 1 -0.89773618478566D-17 0.00000000000000D+00
|
|
2 5 1 1 0.20014605557145D+01 -0.14246985567608D-09
|
|
3 5 1 1 -0.86506008111730D-15 0.00000000000000D+00
|
|
1 1 2 1 -0.36316393932335D-15 0.00000000000000D+00
|
|
2 1 2 1 0.20146095525438D+01 0.00000000000000D+00
|
|
3 1 2 1 -0.13030220273307D-14 0.00000000000000D+00
|
|
1 2 2 1 -0.50359441971239D+01 -0.63497216738665D-10
|
|
2 2 2 1 0.46508960211807D-14 0.00000000000000D+00
|
|
3 2 2 1 -0.15371345711588D-15 0.00000000000000D+00
|
|
1 3 2 1 -0.10505006633429D-18 -0.87086940945011D-15
|
|
2 3 2 1 0.54890510840182D-14 0.13163545520714D-14
|
|
3 3 2 1 0.22240208452589D-18 0.68727402750269D-17
|
|
1 4 2 1 0.13131331424732D-18 -0.90843071566362D-15
|
|
2 4 2 1 0.36449314137563D-14 -0.45329127887945D-14
|
|
3 4 2 1 -0.49972793595196D-14 -0.64218569543440D-15
|
|
1 5 2 1 0.20014605557144D+01 -0.14246985567608D-09
|
|
2 5 2 1 0.22886712996834D-14 0.00000000000000D+00
|
|
3 5 2 1 -0.67276149176057D-17 0.00000000000000D+00
|
|
1 1 3 1 0.10848969041794D-14 0.00000000000000D+00
|
|
2 1 3 1 -0.13030220273307D-14 0.00000000000000D+00
|
|
3 1 3 1 0.45530192969773D+00 0.00000000000000D+00
|
|
1 2 3 1 0.16891032942021D-14 0.00000000000000D+00
|
|
2 2 3 1 -0.15371345711890D-15 0.00000000000000D+00
|
|
3 2 3 1 0.71225615285600D-16 0.00000000000000D+00
|
|
1 3 3 1 -0.45812457502138D-14 -0.47704351399173D-15
|
|
2 3 3 1 0.22240208452589D-18 0.68727402750269D-17
|
|
3 3 3 1 -0.35399087196444D-14 -0.16001608853044D-14
|
|
1 4 3 1 0.13131371717060D-18 -0.41304634063029D-16
|
|
2 4 3 1 -0.49972793595196D-14 -0.64218569543440D-15
|
|
3 4 3 1 -0.38492019908363D-14 -0.62594635623969D-15
|
|
1 5 3 1 -0.86506008111650D-15 0.00000000000000D+00
|
|
2 5 3 1 -0.67276149167979D-17 0.00000000000000D+00
|
|
3 5 3 1 -0.13200812856645D-15 0.00000000000000D+00
|
|
1 1 1 2 0.91867631760867D-15 0.00000000000000D+00
|
|
2 1 1 2 -0.50359441971239D+01 0.63497216738665D-10
|
|
3 1 1 2 0.16891032942021D-14 0.00000000000000D+00
|
|
1 2 1 2 0.19108828502310D+02 0.00000000000000D+00
|
|
2 2 1 2 -0.17873757248322D-14 0.00000000000000D+00
|
|
3 2 1 2 0.43500054582185D-15 0.00000000000000D+00
|
|
1 3 1 2 0.86720818764759D-14 -0.59072211373468D-14
|
|
2 3 1 2 -0.26913267203736D-17 0.99062802834022D-15
|
|
3 3 1 2 0.00000000000000D+00 -0.49099860230494D-16
|
|
1 4 1 2 -0.42159925871553D-15 0.16081025123820D-13
|
|
2 4 1 2 0.93939413084385D-17 0.10359967990226D-14
|
|
3 4 1 2 0.60464936541426D-18 0.19125456154532D-15
|
|
1 5 1 2 -0.33792927238157D+01 -0.10466112037505D-10
|
|
2 5 1 2 -0.10749845190164D-14 0.00000000000000D+00
|
|
3 5 1 2 -0.51953065489487D-16 0.00000000000000D+00
|
|
1 1 2 2 -0.50359441971239D+01 0.63497216738665D-10
|
|
2 1 2 2 0.46508960211807D-14 0.00000000000000D+00
|
|
3 1 2 2 -0.15371345711890D-15 0.00000000000000D+00
|
|
1 2 2 2 -0.17873757248322D-14 0.00000000000000D+00
|
|
2 2 2 2 0.19108828502309D+02 0.00000000000000D+00
|
|
3 2 2 2 -0.18688385762121D-14 0.00000000000000D+00
|
|
1 3 2 2 -0.26913267203736D-17 0.99062802834022D-15
|
|
2 3 2 2 0.11811830301418D-13 0.19183713273907D-13
|
|
3 3 2 2 0.55264435749851D-17 0.12635460633655D-15
|
|
1 4 2 2 0.93939413084385D-17 0.10359967990226D-14
|
|
2 4 2 2 0.74459982252060D-14 -0.45935603374140D-14
|
|
3 4 2 2 0.00000000000000D+00 0.81915888396021D-17
|
|
1 5 2 2 -0.10749845190164D-14 0.00000000000000D+00
|
|
2 5 2 2 -0.33792927238157D+01 -0.10466112037505D-10
|
|
3 5 2 2 0.57231660782654D-15 0.00000000000000D+00
|
|
1 1 3 2 0.16891032942051D-14 0.00000000000000D+00
|
|
2 1 3 2 -0.15371345711588D-15 0.00000000000000D+00
|
|
3 1 3 2 0.71225615285600D-16 0.00000000000000D+00
|
|
1 2 3 2 0.43500054582508D-15 0.00000000000000D+00
|
|
2 2 3 2 -0.18688385762088D-14 0.00000000000000D+00
|
|
3 2 3 2 0.21179474503551D+01 0.00000000000000D+00
|
|
1 3 3 2 0.00000000000000D+00 -0.49099860230494D-16
|
|
2 3 3 2 0.55264435749851D-17 0.12635460633655D-15
|
|
3 3 3 2 0.32465610129770D-14 -0.21251314464972D-14
|
|
1 4 3 2 0.60464936541426D-18 0.19125456154532D-15
|
|
2 4 3 2 0.00000000000000D+00 0.81915888396021D-17
|
|
3 4 3 2 0.34510630446258D-14 -0.32582496400081D-14
|
|
1 5 3 2 -0.51953065489487D-16 0.00000000000000D+00
|
|
2 5 3 2 0.57231660782654D-15 0.00000000000000D+00
|
|
3 5 3 2 -0.19691068311444D+01 -0.74906875972254D-12
|
|
1 1 1 3 0.41544244096460D-14 0.20775075075342D-14
|
|
2 1 1 3 -0.10505006633429D-18 0.87086940945011D-15
|
|
3 1 1 3 -0.45812457502138D-14 0.47704351399173D-15
|
|
1 2 1 3 0.86720818764652D-14 0.59072211373468D-14
|
|
2 2 1 3 -0.26913267203736D-17 -0.99062802834022D-15
|
|
3 2 1 3 0.00000000000000D+00 0.49099860230494D-16
|
|
1 3 1 3 0.24302257776872D+01 0.00000000000000D+00
|
|
2 3 1 3 0.20925397983748D-15 0.00000000000000D+00
|
|
3 3 1 3 0.17414413246285D-14 0.00000000000000D+00
|
|
1 4 1 3 0.53864171087139D-17 0.00000000000000D+00
|
|
2 4 1 3 0.37087216493268D+01 0.00000000000000D+00
|
|
3 4 1 3 0.51903604866990D-15 0.00000000000000D+00
|
|
1 5 1 3 0.32195462528541D-14 0.15781950572957D-14
|
|
2 5 1 3 0.78787988548391D-19 -0.54505842938956D-15
|
|
3 5 1 3 0.78788230302359D-19 -0.24782780185124D-16
|
|
1 1 2 3 -0.10505006633429D-18 0.87086940945011D-15
|
|
2 1 2 3 0.54890510840182D-14 -0.13163545520714D-14
|
|
3 1 2 3 0.22240208452589D-18 -0.68727402750269D-17
|
|
1 2 2 3 -0.26913267203736D-17 -0.99062802834022D-15
|
|
2 2 2 3 0.11811830301418D-13 -0.19183713273907D-13
|
|
3 2 2 3 0.55264435749851D-17 -0.12635460633655D-15
|
|
1 3 2 3 0.20925397983748D-15 0.00000000000000D+00
|
|
2 3 2 3 0.17015328080749D+02 0.00000000000000D+00
|
|
3 3 2 3 0.31977370036603D-15 0.00000000000000D+00
|
|
1 4 2 3 0.63777292243500D+01 0.00000000000000D+00
|
|
2 4 2 3 -0.13732027798101D-14 0.00000000000000D+00
|
|
3 4 2 3 0.40365689500787D-17 0.00000000000000D+00
|
|
1 5 2 3 0.78787988548391D-19 -0.54505842938956D-15
|
|
2 5 2 3 0.21869588481049D-14 -0.27197393930092D-14
|
|
3 5 2 3 0.99843527293878D-15 -0.38531141738316D-15
|
|
1 1 3 3 -0.45812457502138D-14 0.47704351399173D-15
|
|
2 1 3 3 0.22240208452589D-18 -0.68727402750269D-17
|
|
3 1 3 3 -0.35399087196446D-14 0.16001608853044D-14
|
|
1 2 3 3 0.00000000000000D+00 0.49099860230494D-16
|
|
2 2 3 3 0.55264435749851D-17 -0.12635460633655D-15
|
|
3 2 3 3 0.32465610129784D-14 0.21251314464972D-14
|
|
1 3 3 3 0.17414413246285D-14 0.00000000000000D+00
|
|
2 3 3 3 0.31977370036603D-15 0.00000000000000D+00
|
|
3 3 3 3 0.24816089810347D+01 0.00000000000000D+00
|
|
1 4 3 3 0.51903604866990D-15 0.00000000000000D+00
|
|
2 4 3 3 0.40365689500787D-17 0.00000000000000D+00
|
|
3 4 3 3 0.79204877139868D-16 0.00000000000000D+00
|
|
1 5 3 3 0.78788230302359D-19 -0.24782780185124D-16
|
|
2 5 3 3 0.99843527293878D-15 -0.38531141738316D-15
|
|
3 5 3 3 -0.23095211944770D-14 -0.37556780881247D-15
|
|
1 1 1 4 0.53659104214667D-14 -0.26303250431611D-14
|
|
2 1 1 4 0.13131331424732D-18 0.90843071566362D-15
|
|
3 1 1 4 0.13131371717060D-18 0.41304634063029D-16
|
|
1 2 1 4 -0.42159925871553D-15 -0.16081025123820D-13
|
|
2 2 1 4 0.93939413084385D-17 -0.10359967990226D-14
|
|
3 2 1 4 0.60464936541426D-18 -0.19125456154532D-15
|
|
1 3 1 4 0.53864171087139D-17 0.00000000000000D+00
|
|
2 3 1 4 0.63777292243500D+01 0.00000000000000D+00
|
|
3 3 1 4 0.51903604866990D-15 0.00000000000000D+00
|
|
1 4 1 4 0.17015328080748D+02 0.00000000000000D+00
|
|
2 4 1 4 0.58625393192547D-15 0.00000000000000D+00
|
|
3 4 1 4 0.11578411968518D-14 0.00000000000000D+00
|
|
1 5 1 4 0.24926546456500D-14 -0.12465045044743D-14
|
|
2 5 1 4 -0.63030039800577D-19 -0.52252158290941D-15
|
|
3 5 1 4 0.12480554385223D-14 -0.28622610851563D-15
|
|
1 1 2 4 0.13131331424732D-18 0.90843071566362D-15
|
|
2 1 2 4 0.36449314137375D-14 0.45329127887945D-14
|
|
3 1 2 4 -0.49972793595196D-14 0.64218569543440D-15
|
|
1 2 2 4 0.93939413084385D-17 -0.10359967990226D-14
|
|
2 2 2 4 0.74459982251953D-14 0.45935603374140D-14
|
|
3 2 2 4 0.00000000000000D+00 -0.81915888396021D-17
|
|
1 3 2 4 0.37087216493268D+01 0.00000000000000D+00
|
|
2 3 2 4 -0.13732027798101D-14 0.00000000000000D+00
|
|
3 3 2 4 0.40365689500787D-17 0.00000000000000D+00
|
|
1 4 2 4 0.58625393192547D-15 0.00000000000000D+00
|
|
2 4 2 4 0.24302257776899D+01 0.00000000000000D+00
|
|
3 4 2 4 -0.71977267916981D-15 0.00000000000000D+00
|
|
1 5 2 4 -0.63030039800577D-19 -0.52252158290941D-15
|
|
2 5 2 4 0.32934306503850D-14 0.78981273131558D-15
|
|
3 5 2 4 0.13344125071553D-18 0.41238950889730D-17
|
|
1 1 3 4 0.13131371717060D-18 0.41304634063029D-16
|
|
2 1 3 4 -0.49972793595196D-14 0.64218569543440D-15
|
|
3 1 3 4 -0.38492019908365D-14 0.62594635623969D-15
|
|
1 2 3 4 0.60464936541426D-18 -0.19125456154532D-15
|
|
2 2 3 4 0.00000000000000D+00 -0.81915888396021D-17
|
|
3 2 3 4 0.34510630446271D-14 0.32582496400081D-14
|
|
1 3 3 4 0.51903604866990D-15 0.00000000000000D+00
|
|
2 3 3 4 0.40365689500787D-17 0.00000000000000D+00
|
|
3 3 3 4 0.79204877139868D-16 0.00000000000000D+00
|
|
1 4 3 4 0.11578411968518D-14 0.00000000000000D+00
|
|
2 4 3 4 -0.71977267916981D-15 0.00000000000000D+00
|
|
3 4 3 4 0.24816089810379D+01 0.00000000000000D+00
|
|
1 5 3 4 0.12480554385223D-14 -0.28622610851563D-15
|
|
2 5 3 4 0.13344125071553D-18 0.41238950889730D-17
|
|
3 5 3 4 -0.21239452317619D-14 -0.96009652871689D-15
|
|
1 1 1 5 -0.89773618478566D-17 0.00000000000000D+00
|
|
2 1 1 5 0.20014605557144D+01 0.14246985567608D-09
|
|
3 1 1 5 -0.86506008111650D-15 0.00000000000000D+00
|
|
1 2 1 5 -0.33792927229144D+01 -0.50222983300463D-09
|
|
2 2 1 5 -0.10749845190164D-14 0.00000000000000D+00
|
|
3 2 1 5 -0.51953065489487D-16 0.00000000000000D+00
|
|
1 3 1 5 0.32195462528579D-14 -0.15781950572957D-14
|
|
2 3 1 5 0.78787988548391D-19 0.54505842938956D-15
|
|
3 3 1 5 0.78788230302359D-19 0.24782780185124D-16
|
|
1 4 1 5 0.24926546456500D-14 0.12465045044743D-14
|
|
2 4 1 5 -0.63030039800577D-19 0.52252158290941D-15
|
|
3 4 1 5 0.12480554385223D-14 0.28622610851563D-15
|
|
1 5 1 5 0.24221165763406D+01 0.00000000000000D+00
|
|
2 5 1 5 0.12328503379439D-14 0.00000000000000D+00
|
|
3 5 1 5 0.69692399616545D-15 0.00000000000000D+00
|
|
1 1 2 5 0.20014605557145D+01 0.14246985567608D-09
|
|
2 1 2 5 0.22886712996834D-14 0.00000000000000D+00
|
|
3 1 2 5 -0.67276149167979D-17 0.00000000000000D+00
|
|
1 2 2 5 -0.10749845190164D-14 0.00000000000000D+00
|
|
2 2 2 5 -0.33792927229144D+01 -0.50222983300463D-09
|
|
3 2 2 5 0.57231660782654D-15 0.00000000000000D+00
|
|
1 3 2 5 0.78787988548391D-19 0.54505842938956D-15
|
|
2 3 2 5 0.21869588481049D-14 0.27197393930092D-14
|
|
3 3 2 5 0.99843527293878D-15 0.38531141738316D-15
|
|
1 4 2 5 -0.63030039800577D-19 0.52252158290941D-15
|
|
2 4 2 5 0.32934306503888D-14 -0.78981273131558D-15
|
|
3 4 2 5 0.13344125071553D-18 -0.41238950889730D-17
|
|
1 5 2 5 0.12328503379439D-14 0.00000000000000D+00
|
|
2 5 2 5 0.24221165763411D+01 0.00000000000000D+00
|
|
3 5 2 5 0.27330111698902D-16 0.00000000000000D+00
|
|
1 1 3 5 -0.86506008111730D-15 0.00000000000000D+00
|
|
2 1 3 5 -0.67276149176057D-17 0.00000000000000D+00
|
|
3 1 3 5 -0.13200812856645D-15 0.00000000000000D+00
|
|
1 2 3 5 -0.51953065492718D-16 0.00000000000000D+00
|
|
2 2 3 5 0.57231660782330D-15 0.00000000000000D+00
|
|
3 2 3 5 -0.19691068312918D+01 -0.17206582655308D-14
|
|
1 3 3 5 0.78788230302359D-19 0.24782780185124D-16
|
|
2 3 3 5 0.99843527293878D-15 0.38531141738316D-15
|
|
3 3 3 5 -0.23095211944776D-14 0.37556780881247D-15
|
|
1 4 3 5 0.12480554385223D-14 0.28622610851563D-15
|
|
2 4 3 5 0.13344125071553D-18 -0.41238950889730D-17
|
|
3 4 3 5 -0.21239452317625D-14 0.96009652871689D-15
|
|
1 5 3 5 0.69692399616545D-15 0.00000000000000D+00
|
|
2 5 3 5 0.27330111698902D-16 0.00000000000000D+00
|
|
3 5 3 5 0.93560167401579D+01 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.0
|
|
1 1 1 1 0.13048213092688D+01 0.00000000000000D+00
|
|
2 1 1 1 0.63214214556426D-15 0.00000000000000D+00
|
|
3 1 1 1 0.57607728466301D-15 0.00000000000000D+00
|
|
1 2 1 1 0.86009048768726D-16 -0.41076414494652D-15
|
|
2 2 1 1 -0.10178524898162D-13 -0.52615609409686D-14
|
|
3 2 1 1 -0.99682383723183D-14 -0.47135877074834D-14
|
|
1 3 1 1 -0.89118905369225D-17 0.00000000000000D+00
|
|
2 3 1 1 0.27467211543187D-14 0.00000000000000D+00
|
|
3 3 1 1 0.12489409288129D+01 -0.80029830087350D-11
|
|
1 4 1 1 -0.12954277167301D-14 0.00000000000000D+00
|
|
2 4 1 1 0.28554753520588D-15 0.00000000000000D+00
|
|
3 4 1 1 0.28554753596618D-15 0.00000000000000D+00
|
|
1 5 1 1 -0.89119739981870D-17 0.00000000000000D+00
|
|
2 5 1 1 0.12489409288129D+01 -0.80029830087350D-11
|
|
3 5 1 1 0.17042325626203D-14 0.00000000000000D+00
|
|
1 1 2 1 0.63214214556426D-15 0.00000000000000D+00
|
|
2 1 2 1 0.13048213092684D+01 0.00000000000000D+00
|
|
3 1 2 1 -0.82845333236391D-14 0.00000000000000D+00
|
|
1 2 2 1 -0.10178524898161D-13 -0.52615609409686D-14
|
|
2 2 2 1 0.71225971236032D-16 -0.36023230572424D-15
|
|
3 2 2 1 -0.99375538498369D-14 -0.12821392857217D-14
|
|
1 3 2 1 0.27467211543187D-14 0.00000000000000D+00
|
|
2 3 2 1 -0.33961979630276D-15 0.00000000000000D+00
|
|
3 3 2 1 -0.10142155178834D-15 0.00000000000000D+00
|
|
1 4 2 1 0.28554753520587D-15 0.00000000000000D+00
|
|
2 4 2 1 0.31426217963977D-15 0.00000000000000D+00
|
|
3 4 2 1 0.12489409288128D+01 -0.80029830087350D-11
|
|
1 5 2 1 0.12489409288129D+01 -0.80029830087350D-11
|
|
2 5 2 1 0.62363126088423D-15 0.00000000000000D+00
|
|
3 5 2 1 -0.23152581248693D-15 0.00000000000000D+00
|
|
1 1 3 1 0.57607728466301D-15 0.00000000000000D+00
|
|
2 1 3 1 -0.82845333236391D-14 0.00000000000000D+00
|
|
3 1 3 1 0.13048213092684D+01 0.00000000000000D+00
|
|
1 2 3 1 -0.99682383723182D-14 -0.47135877074834D-14
|
|
2 2 3 1 -0.99375538498368D-14 -0.12821392857217D-14
|
|
3 2 3 1 0.71226797599006D-16 -0.37342761629106D-15
|
|
1 3 3 1 0.12489409288130D+01 -0.80029830087350D-11
|
|
2 3 3 1 -0.10142155178835D-15 0.00000000000000D+00
|
|
3 3 3 1 0.62342763951970D-15 0.00000000000000D+00
|
|
1 4 3 1 0.28554753596617D-15 0.00000000000000D+00
|
|
2 4 3 1 0.12489409288128D+01 -0.80029830087350D-11
|
|
3 4 3 1 -0.51853240155471D-15 0.00000000000000D+00
|
|
1 5 3 1 0.17042325626203D-14 0.00000000000000D+00
|
|
2 5 3 1 -0.23152581248692D-15 0.00000000000000D+00
|
|
3 5 3 1 -0.33961981646541D-15 0.00000000000000D+00
|
|
1 1 1 2 0.86009048766572D-16 0.41076414494599D-15
|
|
2 1 1 2 -0.10178524898161D-13 0.52615609409686D-14
|
|
3 1 1 2 -0.99682383723182D-14 0.47135877074834D-14
|
|
1 2 1 2 0.19046689202448D+02 0.00000000000000D+00
|
|
2 2 1 2 -0.35413496259191D-15 0.00000000000000D+00
|
|
3 2 1 2 -0.29769970627953D-15 0.00000000000000D+00
|
|
1 3 1 2 0.86714665965932D-14 -0.47558754299752D-14
|
|
2 3 1 2 -0.26907206264806D-17 0.33013780113987D-15
|
|
3 3 1 2 -0.37510387738285D-19 0.31574031824824D-15
|
|
1 4 1 2 -0.42147634098423D-15 0.15082792175991D-13
|
|
2 4 1 2 0.93974846263987D-17 -0.94832789162454D-15
|
|
3 4 1 2 0.26242772735993D-17 0.13126131086309D-14
|
|
1 5 1 2 0.88654161168627D-14 0.12790159235490D-14
|
|
2 5 1 2 -0.37510387735812D-19 0.31177269527275D-15
|
|
3 5 1 2 -0.26907203284044D-17 0.32177810461113D-15
|
|
1 1 2 2 -0.10178524898162D-13 0.52615609409686D-14
|
|
2 1 2 2 0.71225971233878D-16 0.36023230572370D-15
|
|
3 1 2 2 -0.99375538498368D-14 0.12821392857217D-14
|
|
1 2 2 2 -0.35413496259191D-15 0.00000000000000D+00
|
|
2 2 2 2 0.19046689202446D+02 0.00000000000000D+00
|
|
3 2 2 2 -0.11922214842894D-13 0.00000000000000D+00
|
|
1 3 2 2 -0.26907206264806D-17 0.33013780113987D-15
|
|
2 3 2 2 0.11811850844494D-13 0.15790111684347D-13
|
|
3 3 2 2 -0.22975169308814D-17 0.53599000872249D-14
|
|
1 4 2 2 0.93974846263987D-17 -0.94832789162454D-15
|
|
2 4 2 2 0.74463859763076D-14 -0.35738525291043D-14
|
|
3 4 2 2 -0.32051491783131D-19 -0.14192262297650D-15
|
|
1 5 2 2 -0.37510387735812D-19 0.31177269527275D-15
|
|
2 5 2 2 0.88827433959801D-14 -0.16298497454361D-14
|
|
3 5 2 2 -0.24599464714795D-17 -0.29916566847385D-14
|
|
1 1 3 2 -0.99682383723183D-14 0.47135877074834D-14
|
|
2 1 3 2 -0.99375538498369D-14 0.12821392857217D-14
|
|
3 1 3 2 0.71226797596852D-16 0.37342761629052D-15
|
|
1 2 3 2 -0.29769970627953D-15 0.00000000000000D+00
|
|
2 2 3 2 -0.11922214842894D-13 0.00000000000000D+00
|
|
3 2 3 2 0.19046689202447D+02 0.00000000000000D+00
|
|
1 3 3 2 -0.37510387738285D-19 0.31574031824824D-15
|
|
2 3 3 2 -0.22975169308814D-17 0.53599000872249D-14
|
|
3 3 3 2 0.72450465708285D-14 -0.40681348112558D-14
|
|
1 4 3 2 0.26242772735993D-17 0.13126131086309D-14
|
|
2 4 3 2 -0.32051491783131D-19 -0.14192262297650D-15
|
|
3 4 3 2 0.74464698325651D-14 -0.35652932206097D-14
|
|
1 5 3 2 -0.26907203284044D-17 0.32177810461113D-15
|
|
2 5 3 2 -0.24599464714795D-17 -0.29916566847385D-14
|
|
3 5 3 2 0.53115911287151D-14 0.19359196979890D-13
|
|
1 1 1 3 -0.89118905369225D-17 0.00000000000000D+00
|
|
2 1 1 3 0.27467211543187D-14 0.00000000000000D+00
|
|
3 1 1 3 0.12489409288130D+01 0.80029830087350D-11
|
|
1 2 1 3 0.86714665965914D-14 0.47558754299752D-14
|
|
2 2 1 3 -0.26907206264806D-17 -0.33013780113987D-15
|
|
3 2 1 3 -0.37510387738285D-19 -0.31574031824824D-15
|
|
1 3 1 3 0.20490341213144D+01 0.00000000000000D+00
|
|
2 3 1 3 0.56756417039702D-15 0.00000000000000D+00
|
|
3 3 1 3 0.15582662616026D-14 0.00000000000000D+00
|
|
1 4 1 3 0.53471843989128D-17 0.00000000000000D+00
|
|
2 4 1 3 0.34703333380292D+01 -0.10105175558879D-12
|
|
3 4 1 3 -0.10225395375722D-14 0.00000000000000D+00
|
|
1 5 1 3 0.77725663003807D-15 0.00000000000000D+00
|
|
2 5 1 3 -0.17132852112352D-15 0.00000000000000D+00
|
|
3 5 1 3 -0.17132852157970D-15 0.00000000000000D+00
|
|
1 1 2 3 0.27467211543187D-14 0.00000000000000D+00
|
|
2 1 2 3 -0.33961979630276D-15 0.00000000000000D+00
|
|
3 1 2 3 -0.10142155178835D-15 0.00000000000000D+00
|
|
1 2 2 3 -0.26907206264806D-17 -0.33013780113987D-15
|
|
2 2 2 3 0.11811850844494D-13 -0.15790111684347D-13
|
|
3 2 2 3 -0.22975169308814D-17 -0.53599000872249D-14
|
|
1 3 2 3 0.56756417039702D-15 0.00000000000000D+00
|
|
2 3 2 3 0.14860024443013D+02 0.00000000000000D+00
|
|
3 3 2 3 -0.21935703663050D-14 0.00000000000000D+00
|
|
1 4 2 3 0.52477922830266D+01 0.00000000000000D+00
|
|
2 4 2 3 -0.37417875653054D-15 0.00000000000000D+00
|
|
3 4 2 3 0.13891548749219D-15 0.00000000000000D+00
|
|
1 5 2 3 -0.17132852112352D-15 0.00000000000000D+00
|
|
2 5 2 3 -0.18855730778386D-15 0.00000000000000D+00
|
|
3 5 2 3 0.52477922830268D+01 0.00000000000000D+00
|
|
1 1 3 3 0.12489409288129D+01 0.80029830087350D-11
|
|
2 1 3 3 -0.10142155178834D-15 0.00000000000000D+00
|
|
3 1 3 3 0.62342763951970D-15 0.00000000000000D+00
|
|
1 2 3 3 -0.37510387738285D-19 -0.31574031824824D-15
|
|
2 2 3 3 -0.22975169308814D-17 -0.53599000872249D-14
|
|
3 2 3 3 0.72450465708269D-14 0.40681348112558D-14
|
|
1 3 3 3 0.15582662616026D-14 0.00000000000000D+00
|
|
2 3 3 3 -0.21935703663050D-14 0.00000000000000D+00
|
|
3 3 3 3 0.20490341213135D+01 0.00000000000000D+00
|
|
1 4 3 3 -0.10225395375722D-14 0.00000000000000D+00
|
|
2 4 3 3 0.13891548749216D-15 0.00000000000000D+00
|
|
3 4 3 3 0.20377188987925D-15 0.00000000000000D+00
|
|
1 5 3 3 -0.17132852157970D-15 0.00000000000000D+00
|
|
2 5 3 3 0.34703333380293D+01 -0.10105175558879D-12
|
|
3 5 3 3 0.31111944093283D-15 0.00000000000000D+00
|
|
1 1 1 4 -0.12954277167301D-14 0.00000000000000D+00
|
|
2 1 1 4 0.28554753520587D-15 0.00000000000000D+00
|
|
3 1 1 4 0.28554753596617D-15 0.00000000000000D+00
|
|
1 2 1 4 -0.42147634098423D-15 -0.15082792175991D-13
|
|
2 2 1 4 0.93974846263987D-17 0.94832789162454D-15
|
|
3 2 1 4 0.26242772735993D-17 -0.13126131086309D-14
|
|
1 3 1 4 0.53471843989128D-17 0.00000000000000D+00
|
|
2 3 1 4 0.52477922830266D+01 0.00000000000000D+00
|
|
3 3 1 4 -0.10225395375722D-14 0.00000000000000D+00
|
|
1 4 1 4 0.14860024443012D+02 0.00000000000000D+00
|
|
2 4 1 4 0.94456412248501D-15 0.00000000000000D+00
|
|
3 4 1 4 0.97466613382591D-15 0.00000000000000D+00
|
|
1 5 1 4 0.53471343221541D-17 0.00000000000000D+00
|
|
2 5 1 4 -0.16480326925912D-14 0.00000000000000D+00
|
|
3 5 1 4 0.52477922830266D+01 0.00000000000000D+00
|
|
1 1 2 4 0.28554753520588D-15 0.00000000000000D+00
|
|
2 1 2 4 0.31426217963977D-15 0.00000000000000D+00
|
|
3 1 2 4 0.12489409288128D+01 0.80029830087350D-11
|
|
1 2 2 4 0.93974846263987D-17 0.94832789162454D-15
|
|
2 2 2 4 0.74463859763057D-14 0.35738525291043D-14
|
|
3 2 2 4 -0.32051491783131D-19 0.14192262297650D-15
|
|
1 3 2 4 0.34703333380292D+01 -0.10105175558879D-12
|
|
2 3 2 4 -0.37417875653054D-15 0.00000000000000D+00
|
|
3 3 2 4 0.13891548749216D-15 0.00000000000000D+00
|
|
1 4 2 4 0.94456412248501D-15 0.00000000000000D+00
|
|
2 4 2 4 0.20490341213172D+01 0.00000000000000D+00
|
|
3 4 2 4 -0.32331167458408D-14 0.00000000000000D+00
|
|
1 5 2 4 -0.16480326925912D-14 0.00000000000000D+00
|
|
2 5 2 4 0.20377187778159D-15 0.00000000000000D+00
|
|
3 5 2 4 0.60852931073044D-16 0.00000000000000D+00
|
|
1 1 3 4 0.28554753596618D-15 0.00000000000000D+00
|
|
2 1 3 4 0.12489409288128D+01 0.80029830087350D-11
|
|
3 1 3 4 -0.51853240155471D-15 0.00000000000000D+00
|
|
1 2 3 4 0.26242772735993D-17 -0.13126131086309D-14
|
|
2 2 3 4 -0.32051491783131D-19 0.14192262297650D-15
|
|
3 2 3 4 0.74464698325632D-14 0.35652932206097D-14
|
|
1 3 3 4 -0.10225395375722D-14 0.00000000000000D+00
|
|
2 3 3 4 0.13891548749219D-15 0.00000000000000D+00
|
|
3 3 3 4 0.20377188987925D-15 0.00000000000000D+00
|
|
1 4 3 4 0.97466613382591D-15 0.00000000000000D+00
|
|
2 4 3 4 -0.32331167458408D-14 0.00000000000000D+00
|
|
3 4 3 4 0.20490341213167D+01 0.00000000000000D+00
|
|
1 5 3 4 0.34703333380292D+01 -0.10105175558879D-12
|
|
2 5 3 4 0.60852931073011D-16 0.00000000000000D+00
|
|
3 5 3 4 -0.37405658371182D-15 0.00000000000000D+00
|
|
1 1 1 5 -0.89119739981870D-17 0.00000000000000D+00
|
|
2 1 1 5 0.12489409288129D+01 0.80029830087350D-11
|
|
3 1 1 5 0.17042325626203D-14 0.00000000000000D+00
|
|
1 2 1 5 0.88654161168611D-14 -0.12790159235490D-14
|
|
2 2 1 5 -0.37510387735812D-19 -0.31177269527275D-15
|
|
3 2 1 5 -0.26907203284044D-17 -0.32177810461113D-15
|
|
1 3 1 5 0.77725663003807D-15 0.00000000000000D+00
|
|
2 3 1 5 -0.17132852112352D-15 0.00000000000000D+00
|
|
3 3 1 5 -0.17132852157970D-15 0.00000000000000D+00
|
|
1 4 1 5 0.53471343221541D-17 0.00000000000000D+00
|
|
2 4 1 5 -0.16480326925912D-14 0.00000000000000D+00
|
|
3 4 1 5 0.34703333380292D+01 -0.10105175558879D-12
|
|
1 5 1 5 0.20490341213144D+01 0.00000000000000D+00
|
|
2 5 1 5 0.15911605285034D-14 0.00000000000000D+00
|
|
3 5 1 5 0.51374893313956D-15 0.00000000000000D+00
|
|
1 1 2 5 0.12489409288129D+01 0.80029830087350D-11
|
|
2 1 2 5 0.62363126088423D-15 0.00000000000000D+00
|
|
3 1 2 5 -0.23152581248692D-15 0.00000000000000D+00
|
|
1 2 2 5 -0.37510387735812D-19 -0.31177269527275D-15
|
|
2 2 2 5 0.88827433959786D-14 0.16298497454361D-14
|
|
3 2 2 5 -0.24599464714795D-17 0.29916566847385D-14
|
|
1 3 2 5 -0.17132852112352D-15 0.00000000000000D+00
|
|
2 3 2 5 -0.18855730778386D-15 0.00000000000000D+00
|
|
3 3 2 5 0.34703333380293D+01 -0.10105175558879D-12
|
|
1 4 2 5 -0.16480326925912D-14 0.00000000000000D+00
|
|
2 4 2 5 0.20377187778159D-15 0.00000000000000D+00
|
|
3 4 2 5 0.60852931073011D-16 0.00000000000000D+00
|
|
1 5 2 5 0.15911605285034D-14 0.00000000000000D+00
|
|
2 5 2 5 0.20490341213149D+01 0.00000000000000D+00
|
|
3 5 2 5 -0.24860139549721D-14 0.00000000000000D+00
|
|
1 1 3 5 0.17042325626203D-14 0.00000000000000D+00
|
|
2 1 3 5 -0.23152581248693D-15 0.00000000000000D+00
|
|
3 1 3 5 -0.33961981646541D-15 0.00000000000000D+00
|
|
1 2 3 5 -0.26907203284044D-17 -0.32177810461113D-15
|
|
2 2 3 5 -0.24599464714795D-17 0.29916566847385D-14
|
|
3 2 3 5 0.53115911287151D-14 -0.19359196979890D-13
|
|
1 3 3 5 -0.17132852157970D-15 0.00000000000000D+00
|
|
2 3 3 5 0.52477922830268D+01 0.00000000000000D+00
|
|
3 3 3 5 0.31111944093283D-15 0.00000000000000D+00
|
|
1 4 3 5 0.52477922830266D+01 0.00000000000000D+00
|
|
2 4 3 5 0.60852931073044D-16 0.00000000000000D+00
|
|
3 4 3 5 -0.37405658371182D-15 0.00000000000000D+00
|
|
1 5 3 5 0.51374893313956D-15 0.00000000000000D+00
|
|
2 5 3 5 -0.24860139549721D-14 0.00000000000000D+00
|
|
3 5 3 5 0.14860024443014D+02 0.00000000000000D+00
|
|
|
|
List of bloks and their characteristics
|
|
|
|
Total energy - # elements : 1
|
|
|
|
1st derivatives - # elements : 21
|
|
|
|
2nd derivatives (non-stat.) - # elements : 468
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
|
|
|
|
2nd derivatives (non-stat.) - # elements : 225
|
|
qpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.0
|