
 **** DERIVATIVE DATABASE ****    
+DDB, Version number     10929

  Note : temporary (transfer) database                                                                                                                                                                                                                                   

     natom         5
      nkpt       512
    nsppol         1
      nsym        48
    ntypat         3
    occopt         1
     nband        20
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   dilatmx  0.10000000000000D+01
      ecut  0.60000000000000D+02
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf         5
       ixc        23
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            0.18750000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
            0.31250000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
            0.43750000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
           -0.43750000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
           -0.31250000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
           -0.18750000000000D+00 -0.62500000000000D-01 -0.62500000000000D-01
           -0.62500000000000D-01 -0.62500000000000D-01 -0.62500000000000D-01
    kptnrm  0.10000000000000D+01
     ngfft        54   54   54
    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  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            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  0.10000000000000D+01  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.10000000000000D+01  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.10000000000000D+01
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            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
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                   1    1    1    1    1    1    1    1    1    1    1    1
                   1    1    1    1    1    1    1    1    1    1    1    1
                   1    1    1    1    1    1    1    1    1    1    1    1
    symrel         1    0    0    0    1    0    0    0    1
                  -1    0    0    0   -1    0    0    0   -1
                  -1    0    0    0    1    0    0    0   -1
                   1    0    0    0   -1    0    0    0    1
                  -1    0    0    0   -1    0    0    0    1
                   1    0    0    0    1    0    0    0   -1
                   1    0    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
                   0   -1    0   -1    0    0    0    0   -1
                   0   -1    0    1    0    0    0    0   -1
                   0    1    0   -1    0    0    0    0    1
                   0   -1    0   -1    0    0    0    0    1
                   0    1    0    1    0    0    0    0   -1
                   0    1    0   -1    0    0    0    0   -1
                   0   -1    0    1    0    0    0    0    1
                   0    0    1    1    0    0    0    1    0
                   0    0   -1   -1    0    0    0   -1    0
                   0    0   -1    1    0    0    0   -1    0
                   0    0    1   -1    0    0    0    1    0
                   0    0   -1   -1    0    0    0    1    0
                   0    0    1    1    0    0    0   -1    0
                   0    0    1   -1    0    0    0   -1    0
                   0    0   -1    1    0    0    0    1    0
                   1    0    0    0    0    1    0    1    0
                  -1    0    0    0    0   -1    0   -1    0
                  -1    0    0    0    0    1    0   -1    0
                   1    0    0    0    0   -1    0    1    0
                  -1    0    0    0    0   -1    0    1    0
                   1    0    0    0    0    1    0   -1    0
                   1    0    0    0    0   -1    0   -1    0
                  -1    0    0    0    0    1    0    1    0
                   0    1    0    0    0    1    1    0    0
                   0   -1    0    0    0   -1   -1    0    0
                   0   -1    0    0    0    1   -1    0    0
                   0    1    0    0    0   -1    1    0    0
                   0   -1    0    0    0   -1    1    0    0
                   0    1    0    0    0    1   -1    0    0
                   0    1    0    0    0   -1   -1    0    0
                   0   -1    0    0    0    1    1    0    0
                   0    0    1    0    1    0    1    0    0
                   0    0   -1    0   -1    0   -1    0    0
                   0    0   -1    0    1    0   -1    0    0
                   0    0    1    0   -1    0    1    0    0
                   0    0   -1    0   -1    0    1    0    0
                   0    0    1    0    1    0   -1    0    0
                   0    0    1    0   -1    0   -1    0    0
                   0    0   -1    0    1    0    1    0    0
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            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
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            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.40000000000000D-01
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            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
            0.00000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
     znucl  0.56000000000000D+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)= 10929
  dimekb =  4       lmnmax=  4       usepaw=  0
  Atom type=    1   pspso=  0   nekb=   3
  iln lpsang iproj  ekb(:)
     1     0     1    -1.0250000E+00  0.0000000E+00  0.0000000E+00
     2     1     1     0.0000000E+00 -8.1202011E-01  0.0000000E+00
     3     2     1     0.0000000E+00  0.0000000E+00 -5.5122880E+00
  Atom type=    2   pspso=  0   nekb=   3
  iln lpsang iproj  ekb(:)
     1     0     1    -5.2278997E+00  0.0000000E+00  0.0000000E+00
     2     1     1     0.0000000E+00 -6.9113425E+00  0.0000000E+00
     3     2     1     0.0000000E+00  0.0000000E+00 -8.6397723E+00
  Atom type=    3   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     1     1    -3.6419852E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2rd derivatives (non-stat.)  - # elements :     225
 qpt  5.00000000E-01  5.00000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.59694802442034D+01  0.00000000000000D+00
   1   1   2   1  0.12494868687060D-12  0.26301977581550D-14
   1   1   3   1 -0.11191240215373D-06  0.14262120494672D-08
   1   1   1   2 -0.47151669136070D-12  0.14691286080505D-14
   1   1   2   2 -0.56784824052032D+01  0.62886254454554D-09
   1   1   3   2 -0.11014916954381D-06  0.17497436949168D-09
   1   1   1   3 -0.16576061491431D-13 -0.13699757892126D-07
   1   1   2   3  0.39664207912504D-12 -0.16580926703645D-09
   1   1   3   3 -0.25713254379546D-13 -0.26369530517009D-10
   1   1   1   4 -0.25493521614837D-13  0.10619623317187D-13
   1   1   2   4  0.14354855475036D-13 -0.51292746884642D-12
   1   1   3   4  0.52793896350196D-14  0.37588880243470D-14
   1   1   1   5  0.34093706270757D-13  0.16094509450293D-15
   1   1   2   5  0.37698225453923D+00  0.11340804576055D-09
   1   1   3   5  0.95267015859157D-08 -0.32112311877385D-10
   2   1   1   1  0.12494868687060D-12 -0.26301977581550D-14
   2   1   2   1  0.59694802442034D+01  0.00000000000000D+00
   2   1   3   1 -0.11191243909152D-06  0.14262079281082D-08
   2   1   1   2 -0.56784933547597D+01  0.10814390960486D-09
   2   1   2   2 -0.34196652840182D-14  0.00000000000000D+00
   2   1   3   2 -0.11014917714296D-06  0.17495302221073D-09
   2   1   1   3 -0.22368088600062D-12 -0.69216418583187D-08
   2   1   2   3  0.48020220425495D-12  0.23512077535335D-09
   2   1   3   3  0.10235144591968D-11 -0.27646988710420D-09
   2   1   1   4  0.25763595227289D-18 -0.17648519733381D-14
   2   1   2   4  0.51728058572555D-14  0.10449834641634D-14
   2   1   3   4 -0.13505534221336D-18 -0.17164599382584D-15
   2   1   1   5  0.37697715114348D+00  0.33619813323956D-10
   2   1   2   5 -0.17848066844463D-14  0.00000000000000D+00
   2   1   3   5  0.95267016110967D-08 -0.32118637743643D-10
   3   1   1   1  0.14108605409552D-14 -0.53267549693927D-15
   3   1   2   1 -0.11191243909152D-06 -0.14262079281082D-08
   3   1   3   1  0.34628366002746D+01  0.00000000000000D+00
   3   1   1   2 -0.50176470728715D-15  0.93256367599074D-16
   3   1   2   2  0.26351322587798D-06  0.35039630174158D-08
   3   1   3   2 -0.20394698505450D-06 -0.25633901017261D-11
   3   1   1   3 -0.18038234583197D-16 -0.52495480519929D-16
   3   1   2   3  0.23163810332861D-14  0.49389110114785D-14
   3   1   3   3  0.47256859083474D-14 -0.21805948870245D-10
   3   1   1   4  0.18340563821765D-11  0.88300985688117D-09
   3   1   2   4 -0.45617098087830D-11  0.82691343121026D-08
   3   1   3   4  0.10089655806787D-11 -0.14466907785331D-07
   3   1   1   5  0.15780452185621D-15 -0.22746509961965D-16
   3   1   2   5  0.56996521847542D-07  0.72570548046315D-09
   3   1   3   5  0.40769334103059D-07 -0.80323849603661D-12
   1   2   1   1  0.12645506633605D-12  0.89000492707058D-14
   1   2   2   1 -0.56784933547597D+01 -0.10814390960486D-09
   1   2   3   1  0.26351322817189D-06 -0.35039666730138D-08
   1   2   1   2  0.15952192958001D+02  0.00000000000000D+00
   1   2   2   2 -0.16017513900774D-11  0.24720616544951D-13
   1   2   3   2  0.27701080029812D-06 -0.44133044688948D-09
   1   2   1   3  0.16316597105929D-12  0.17475111283990D-07
   1   2   2   3 -0.11765697974294D-11 -0.50715857313510D-09
   1   2   3   3 -0.30214266962593D-11  0.51035876706734D-09
   1   2   1   4 -0.14110046310455D-12  0.94672381421701D-11
   1   2   2   4  0.36918290333146D-13 -0.78690685444712D-10
   1   2   3   4 -0.15534903243730D-14 -0.44386074658067D-15
   1   2   1   5 -0.30087215245061D+01 -0.97802402189787D-10
   1   2   2   5 -0.90324339231460D-12 -0.30650656944020D-14
   1   2   3   5 -0.22411779212040D-07  0.40617237453905D-10
   2   2   1   1 -0.56784824052032D+01 -0.62886254454554D-09
   2   2   2   1 -0.34196652840182D-14  0.00000000000000D+00
   2   2   3   1  0.26351322587798D-06 -0.35039630174158D-08
   2   2   1   2 -0.16017513900774D-11 -0.24720616544951D-13
   2   2   2   2  0.15952192958001D+02  0.00000000000000D+00
   2   2   3   2  0.27701077664970D-06 -0.44133535417442D-09
   2   2   1   3 -0.22853280939104D-13  0.36790810436082D-07
   2   2   2   3 -0.10620896216502D-11  0.43269161700064D-09
   2   2   3   3 -0.78636765282817D-13  0.76543184530553D-10
   2   2   1   4 -0.23823282764900D-17  0.90586227233579D-15
   2   2   2   4 -0.11925172933270D-14 -0.14718097889218D-13
   2   2   3   4  0.27712938966296D-17  0.10411092824368D-14
   2   2   1   5 -0.28765402968610D-12  0.67754671957185D-14
   2   2   2   5 -0.30087215245061D+01 -0.97802402189787D-10
   2   2   3   5 -0.22411785203019D-07  0.40604062359988D-10
   3   2   1   1  0.18004688014232D-14 -0.92070793067537D-15
   3   2   2   1 -0.11014917714296D-06 -0.17495302221073D-09
   3   2   3   1 -0.21931731453795D-06 -0.90004989366908D-12
   3   2   1   2 -0.90973499584340D-14 -0.11038280752701D-13
   3   2   2   2  0.27701077664970D-06  0.44133535417442D-09
   3   2   3   2  0.59126276136340D-01  0.00000000000000D+00
   3   2   1   3 -0.27846252342829D-13  0.35595012724144D-14
   3   2   2   3 -0.20591557901712D-15 -0.35028283493964D-14
   3   2   3   3 -0.13095853870254D-12 -0.62466178510522D-11
   3   2   1   4 -0.70475064790868D-13 -0.11712118573641D-08
   3   2   2   4 -0.24090700778982D-12 -0.55422830097162D-06
   3   2   3   4  0.39180647595937D-12  0.38901132156921D-07
   3   2   1   5 -0.32073512432286D-14  0.69279971427027D-14
   3   2   2   5  0.62672200736363D-07  0.99789174721550D-10
   3   2   3   5  0.26495329014753D+01  0.55572264112063D-13
   1   3   1   1  0.24592174599713D-14  0.43141521117251D-12
   1   3   2   1 -0.22368088600062D-12  0.69216418583187D-08
   1   3   3   1 -0.45640524518151D-11 -0.82691337576343D-08
   1   3   1   2  0.43693697877796D-13  0.19255743020506D-09
   1   3   2   2 -0.22853280939104D-13 -0.36790810436082D-07
   1   3   3   2 -0.45588053474024D-12  0.55422830347182D-06
   1   3   1   3  0.11373762268795D+02  0.00000000000000D+00
   1   3   2   3 -0.33623872635144D-09 -0.67319176072488D-12
   1   3   3   3  0.95208561295040D-10  0.18127101320852D-12
   1   3   1   4  0.21189211056555D-09  0.48855763777436D-14
   1   3   2   4  0.59660643819726D+01 -0.60639499851646D-13
   1   3   3   4 -0.59411853744341D-16 -0.85779215083570D-16
   1   3   1   5  0.48742339697036D-14 -0.11640501402785D-11
   1   3   2   5  0.15997944156983D-14 -0.90084573919661D-08
   1   3   3   5  0.14163372427741D-12  0.47599221757795D-07
   2   3   1   1  0.32679104816490D-13  0.12086670283003D-13
   2   3   2   1  0.48020220425495D-12 -0.23512077535335D-09
   2   3   3   1  0.18390627898544D-11 -0.88300958051636D-09
   2   3   1   2  0.38369799215674D-14 -0.93753314440910D-12
   2   3   2   2 -0.10620896216502D-11 -0.43269161700064D-09
   2   3   3   2 -0.67364127444957D-13  0.11712132214876D-08
   2   3   1   3 -0.17817387302869D-09  0.52260032455634D-14
   2   3   2   3  0.44930944060652D+01  0.00000000000000D+00
   2   3   3   3  0.11630754476060D-11  0.71462536147332D-15
   2   3   1   4  0.29155315572973D+01 -0.15279128831604D-10
   2   3   2   4 -0.34046970140673D-09  0.66513368297035D-12
   2   3   3   4  0.22565377782016D-14 -0.10634367994409D-14
   2   3   1   5 -0.16016258957666D-15 -0.48953430448123D-13
   2   3   2   5 -0.22983044681938D-12 -0.94945901699423D-10
   2   3   3   5 -0.35903066942517D-14  0.20309630909712D-09
   3   3   1   1  0.14666269539941D-14  0.89134173268433D-16
   3   3   2   1  0.10235144591968D-11  0.27646988710420D-09
   3   3   3   1  0.10081370796088D-11  0.14466903163442D-07
   3   3   1   2  0.26401985459451D-13 -0.38047773158927D-14
   3   3   2   2 -0.78636765282817D-13 -0.76543184530553D-10
   3   3   3   2  0.39303503372197D-12 -0.38901125159519D-07
   3   3   1   3  0.13614523760335D-14 -0.12813321458736D-14
   3   3   2   3  0.83798005148336D-15 -0.98474836371860D-15
   3   3   3   3  0.42385479483160D+01  0.00000000000000D+00
   3   3   1   4  0.34516039861508D-11  0.23482933890131D-14
   3   3   2   4  0.97874579912006D-10 -0.17666884362449D-12
   3   3   3   4 -0.38323212297008D-10  0.95562655450496D-15
   3   3   1   5  0.87742887227177D-14  0.31440690246077D-14
   3   3   2   5 -0.18149394930158D-13 -0.37055348537188D-10
   3   3   3   5 -0.55349039200461D-13 -0.33068415624050D-08
   1   4   1   1 -0.25493521614837D-13 -0.10619623317187D-13
   1   4   2   1  0.25763595227289D-18  0.17648519733381D-14
   1   4   3   1  0.18340563821765D-11 -0.88300985688117D-09
   1   4   1   2 -0.14110046310455D-12 -0.94672381421701D-11
   1   4   2   2 -0.23823282764900D-17 -0.90586227233579D-15
   1   4   3   2 -0.70475064790868D-13  0.11712118573641D-08
   1   4   1   3  0.21189211056555D-09 -0.48855763777436D-14
   1   4   2   3  0.29155315572973D+01  0.15279128831604D-10
   1   4   3   3  0.34516039861508D-11 -0.23482933890131D-14
   1   4   1   4  0.44930944060652D+01  0.00000000000000D+00
   1   4   2   4  0.41868660800732D-15  0.00000000000000D+00
   1   4   3   4 -0.82845279243739D-16  0.00000000000000D+00
   1   4   1   5 -0.57496158377735D-14 -0.53899357504701D-13
   1   4   2   5  0.12465658945996D-18 -0.49893002109013D-15
   1   4   3   5  0.26618641199065D-15  0.20309843259193D-09
   2   4   1   1  0.14354855475036D-13  0.51292746884642D-12
   2   4   2   1  0.51728058572555D-14 -0.10449834641634D-14
   2   4   3   1 -0.45617098087830D-11 -0.82691343121026D-08
   2   4   1   2  0.36918290333146D-13  0.78690685444712D-10
   2   4   2   2 -0.11925172933270D-14  0.14718097889218D-13
   2   4   3   2 -0.24090700778982D-12  0.55422830097162D-06
   2   4   1   3  0.59660643819726D+01  0.60639499851646D-13
   2   4   2   3 -0.34046970140673D-09 -0.66513368297035D-12
   2   4   3   3  0.97874579912006D-10  0.17666884362449D-12
   2   4   1   4  0.41868660800732D-15  0.00000000000000D+00
   2   4   2   4  0.11373762268798D+02  0.00000000000000D+00
   2   4   3   4  0.82745689958449D-15  0.00000000000000D+00
   2   4   1   5  0.23854892161539D-13 -0.11357177751523D-11
   2   4   2   5  0.23809584677033D-14  0.71655868854826D-15
   2   4   3   5  0.12987864342482D-12  0.47599218910375D-07
   3   4   1   1  0.52793896350196D-14 -0.37588880243470D-14
   3   4   2   1 -0.13505534221336D-18  0.17164599382584D-15
   3   4   3   1  0.10089655806787D-11  0.14466907785331D-07
   3   4   1   2 -0.15534903243730D-14  0.44386074658067D-15
   3   4   2   2  0.27712938966296D-17 -0.10411092824368D-14
   3   4   3   2  0.39180647595937D-12 -0.38901132156921D-07
   3   4   1   3 -0.59411853744341D-16  0.85779215083570D-16
   3   4   2   3  0.22565377782016D-14  0.10634367994409D-14
   3   4   3   3 -0.38323212297008D-10 -0.95562655450496D-15
   3   4   1   4 -0.82845279243739D-16  0.00000000000000D+00
   3   4   2   4  0.82745689958449D-15  0.00000000000000D+00
   3   4   3   4  0.42385479483155D+01  0.00000000000000D+00
   3   4   1   5  0.19511253259206D-15  0.58478274063526D-15
   3   4   2   5  0.21219692443158D-14  0.43343807351564D-16
   3   4   3   5 -0.60171436708691D-13 -0.33068631139657D-08
   1   5   1   1 -0.17609991083265D-13  0.22379441990005D-14
   1   5   2   1  0.37697715114348D+00 -0.33619813323956D-10
   1   5   3   1  0.56996528491053D-07 -0.72570617775339D-09
   1   5   1   2 -0.30087288424151D+01 -0.83043669104315D-10
   1   5   2   2 -0.28765402968610D-12 -0.67754671957185D-14
   1   5   3   2  0.62672194759738D-07 -0.99790939526573D-10
   1   5   1   3  0.19542406934295D-13  0.52799704100393D-08
   1   5   2   3 -0.27412268615195D-12 -0.13526197345813D-09
   1   5   3   3 -0.74175386906522D-12  0.20678625062053D-09
   1   5   1   4 -0.57496158377735D-14  0.53899357504701D-13
   1   5   2   4  0.23854892161539D-13  0.11357177751523D-11
   1   5   3   4  0.19511253259206D-15 -0.58478274063526D-15
   1   5   1   5  0.38013242393708D+01  0.00000000000000D+00
   1   5   2   5 -0.25001775249834D-13  0.15580696212766D-13
   1   5   3   5 -0.50655587772313D-08  0.10273280027178D-10
   2   5   1   1  0.37698225453923D+00 -0.11340804576055D-09
   2   5   2   1 -0.17848066844463D-14  0.00000000000000D+00
   2   5   3   1  0.56996521847542D-07 -0.72570548046315D-09
   2   5   1   2 -0.90324339231460D-12  0.30650656944020D-14
   2   5   2   2 -0.30087288424151D+01 -0.83043669104315D-10
   2   5   3   2  0.62672200736363D-07 -0.99789174721550D-10
   2   5   1   3  0.15997944156983D-14  0.90084573919661D-08
   2   5   2   3 -0.22983044681938D-12  0.94945901699423D-10
   2   5   3   3 -0.18149394930158D-13  0.37055348537188D-10
   2   5   1   4  0.12465658945996D-18  0.49893002109013D-15
   2   5   2   4  0.23809584677033D-14 -0.71655868854826D-15
   2   5   3   4  0.21219692443158D-14 -0.43343807351564D-16
   2   5   1   5 -0.25001775249834D-13 -0.15580696212766D-13
   2   5   2   5  0.38013242393708D+01  0.00000000000000D+00
   2   5   3   5 -0.50655797607503D-08  0.10271882993024D-10
   3   5   1   1 -0.19561984197071D-15 -0.40308286994813D-16
   3   5   2   1  0.95267016110967D-08  0.32118637743643D-10
   3   5   3   1  0.40117842869358D-07  0.11677779268178D-11
   3   5   1   2  0.15362240237380D-14 -0.34272513703806D-14
   3   5   2   2 -0.22411785203019D-07 -0.40604062359988D-10
   3   5   3   2  0.26495724529626D+01 -0.26848380635281D-12
   3   5   1   3  0.31656732044448D-14 -0.26570809499773D-14
   3   5   2   3  0.25920670920398D-16  0.11040986757091D-16
   3   5   3   3 -0.74077774872010D-14  0.25176359380142D-10
   3   5   1   4  0.26618641199065D-15 -0.20309843259193D-09
   3   5   2   4  0.12987864342482D-12 -0.47599218910375D-07
   3   5   3   4 -0.60171436708691D-13  0.33068631139657D-08
   3   5   1   5 -0.63683806676202D-15 -0.27517543031311D-14
   3   5   2   5 -0.50655797607503D-08 -0.10271882993024D-10
   3   5   3   5  0.37025468400275D+01  0.00000000000000D+00
