
 **** 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  2.50000000E-01  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.66665635443707D+01  0.10992874922919D-16
   1   1   2   1 -0.25697897948168D-10  0.91095029115423D-13
   1   1   3   1 -0.63748592522079D-16 -0.78927869649367D-15
   1   1   1   2  0.13461329285436D+01 -0.13461329285437D+01
   1   1   2   2 -0.11090111924508D-10  0.11221414539862D-10
   1   1   3   2  0.25868343389491D-14 -0.32212274569993D-14
   1   1   1   3 -0.40519808749177D+01 -0.75665394543287D-14
   1   1   2   3 -0.81400862538091D-11 -0.22156508590256D-13
   1   1   3   3  0.13907080388229D-15  0.20460124890761D-15
   1   1   1   4 -0.98743581816593D+00  0.98743581816741D+00
   1   1   2   4 -0.93929702307716D-11  0.94524762031697D-11
   1   1   3   4  0.42829736176323D-12 -0.29829769920364D-12
   1   1   1   5 -0.98744459580840D+00  0.98744459580835D+00
   1   1   2   5  0.36095712737520D-15  0.16794757545021D-14
   1   1   3   5 -0.62664259999416D-15  0.13910120834595D-14
   2   1   1   1  0.16845477331578D-14 -0.67554596390574D-15
   2   1   2   1  0.36329897282011D+01 -0.19226818024617D-17
   2   1   3   1 -0.20541248932956D-14 -0.63861165433323D-15
   2   1   1   2 -0.22468348985432D-14 -0.49662223663282D-14
   2   1   2   2 -0.10257842943526D+01  0.10257842943713D+01
   2   1   3   2  0.22629184998859D-14  0.28890590444787D-14
   2   1   1   3 -0.42353084155486D-15 -0.70832629071824D-14
   2   1   2   3 -0.42249724511750D+00 -0.30480929482134D-12
   2   1   3   3  0.84929874164662D-15 -0.11556572991194D-14
   2   1   1   4  0.76215024988342D-15 -0.90941528427322D-15
   2   1   2   4 -0.37641255908358D+00  0.37641255908328D+00
   2   1   3   4 -0.30306198718759D-15  0.89063345046533D-16
   2   1   1   5 -0.52442516702268D-11  0.52254793921936D-11
   2   1   2   5 -0.22926016402715D+00  0.22926016404394D+00
   2   1   3   5  0.18619178306151D-15  0.50148480508469D-17
   3   1   1   1 -0.63748592522079D-16  0.78926826788368D-15
   3   1   2   1 -0.20541248932956D-14  0.63861165689618D-15
   3   1   3   1  0.36329897282011D+01 -0.19243775226399D-17
   3   1   1   2 -0.12715370716381D-14 -0.75656073435421D-14
   3   1   2   2  0.10260855243710D-14  0.13768965429958D-14
   3   1   3   2 -0.10257842943527D+01  0.10257842943713D+01
   3   1   1   3  0.26016696663893D-15  0.12198188046293D-15
   3   1   2   3 -0.82329128011834D-15 -0.39642759724118D-15
   3   1   3   3 -0.42249724511748D+00 -0.30480929482135D-12
   3   1   1   4 -0.90425660833082D-14  0.45976704600827D-15
   3   1   2   4  0.51033636974036D-15 -0.12925312177752D-15
   3   1   3   4 -0.22925035312346D+00  0.22925035311440D+00
   3   1   1   5 -0.93151957898516D-15  0.12026588677535D-14
   3   1   2   5  0.37556487848444D-16 -0.12521673344980D-15
   3   1   3   5 -0.37641255908359D+00  0.37641255908328D+00
   1   2   1   1  0.13461184968915D+01  0.13461184968916D+01
   1   2   2   1  0.22537593700161D-11  0.22211194521291D-11
   1   2   3   1 -0.12715370716381D-14  0.75656073435421D-14
   1   2   1   2  0.15766491682780D+02 -0.28568723363286D-14
   1   2   2   2 -0.16033491386421D-10 -0.78402641950601D-15
   1   2   3   2  0.52662145934661D-14  0.69427152126283D-14
   1   2   1   3 -0.41851832882293D+01 -0.41851832882294D+01
   1   2   2   3 -0.10324059629339D-10 -0.10293335061640D-10
   1   2   3   3  0.74984943871797D-15 -0.14236063757485D-14
   1   2   1   4 -0.40936943684709D+01 -0.56356106383935D-14
   1   2   2   4  0.30626476981189D-10 -0.51353423695451D-13
   1   2   3   4  0.33976899117810D-12  0.16843768398704D-12
   1   2   1   5 -0.40936942732598D+01  0.14412014738739D-12
   1   2   2   5  0.37121026852421D-14  0.19286643780959D-14
   1   2   3   5  0.40492711639476D-15 -0.27842318037981D-15
   2   2   1   1 -0.10867777870179D-14 -0.30986346069113D-14
   2   2   2   1 -0.10257848288566D+01 -0.10257848288589D+01
   2   2   3   1  0.10260855243710D-14 -0.13768965429958D-14
   2   2   1   2  0.90433452090693D-14 -0.12457453881510D-13
   2   2   2   2  0.57876043436409D-01 -0.32033334749728D-14
   2   2   3   2  0.12835641496224D-15  0.37722499957284D-14
   2   2   1   3 -0.62372543099838D-14  0.11705782704524D-13
   2   2   2   3 -0.15836240644980D+00 -0.15836240644854D+00
   2   2   3   3 -0.75080954760073D-15  0.77112813615241D-16
   2   2   1   4 -0.54709400018824D-14  0.10240952048719D-13
   2   2   2   4  0.27285138974237D+01 -0.18386375782245D-12
   2   2   3   4  0.36154486332466D-14 -0.15931108034306D-14
   2   2   1   5 -0.84937839810466D-11 -0.29497109192287D-13
   2   2   2   5 -0.26844597267615D+00 -0.14755569956871D-11
   2   2   3   5 -0.65295908738880D-15 -0.83803226203226D-15
   3   2   1   1  0.25868343389491D-14  0.32212274569993D-14
   3   2   2   1  0.22629184998859D-14 -0.28890590444787D-14
   3   2   3   1 -0.10257848288567D+01 -0.10257848288589D+01
   3   2   1   2  0.52662145934661D-14 -0.11803588039840D-13
   3   2   2   2  0.12835641496224D-15 -0.91258613708262D-14
   3   2   3   2  0.57876043433680D-01 -0.32033359168098D-14
   3   2   1   3  0.14973069839072D-14  0.69491362701113D-14
   3   2   2   3  0.12194651724481D-14 -0.86578515967407D-15
   3   2   3   3 -0.15836240644981D+00 -0.15836240644855D+00
   3   2   1   4  0.38816447628614D-14 -0.37683822005829D-14
   3   2   2   4 -0.21019845929859D-14 -0.13651358795435D-14
   3   2   3   4 -0.26845544636400D+00 -0.39432496101406D-11
   3   2   1   5  0.32770452253601D-15  0.38032505196264D-15
   3   2   2   5  0.24268838764795D-15  0.00000000000000D+00
   3   2   3   5  0.27285138974238D+01 -0.18386375782749D-12
   1   3   1   1 -0.40519967792919D+01  0.10539508151415D-13
   1   3   2   1 -0.18505977807398D-10  0.29238769553532D-13
   1   3   3   1  0.26016696663893D-15 -0.12198188046293D-15
   1   3   1   2 -0.41851820513952D+01  0.41851820513952D+01
   1   3   2   2 -0.63459835974264D-11  0.63245692792297D-11
   1   3   3   2  0.14973069839072D-14 -0.69491362701113D-14
   1   3   1   3  0.13452041651365D+02  0.39574349722510D-17
   1   3   2   3 -0.86755363649799D-12  0.80558376583275D-15
   1   3   3   3 -0.28594978038276D-14 -0.16485916121520D-14
   1   3   1   4  0.15928137711669D+00 -0.15928137711648D+00
   1   3   2   4 -0.19773469428416D-10  0.19918637337766D-10
   1   3   3   4 -0.89324839944665D-13 -0.13587822055886D-12
   1   3   1   5  0.15928173924154D+00 -0.15928173924155D+00
   1   3   2   5  0.84007978037906D-15 -0.18110918577946D-14
   1   3   3   5  0.47496546103028D-14  0.15333904091571D-14
   2   3   1   1 -0.10113234275788D-14 -0.13159973438796D-14
   2   3   2   1 -0.42251040130792D+00  0.32089901372444D-11
   2   3   3   1 -0.82329128011834D-15  0.39642759724118D-15
   2   3   1   2  0.90802584759036D-14  0.79715912859290D-15
   2   3   2   2 -0.15835857317155D+00  0.15835857317164D+00
   2   3   3   2  0.12194651724481D-14  0.86578515967407D-15
   2   3   1   3  0.14629891769759D-14  0.49607839778283D-14
   2   3   2   3  0.35563708473201D+01 -0.69216544888620D-18
   2   3   3   3  0.36506025993390D-14 -0.47185970333474D-14
   2   3   1   4 -0.18166556217771D-14  0.14680918217656D-14
   2   3   2   4 -0.12916040773378D+01  0.12916040773366D+01
   2   3   3   4  0.63005407316188D-15  0.10178311141368D-14
   2   3   1   5 -0.23318240692113D-11  0.23027294133649D-11
   2   3   2   5  0.16528417059100D+00 -0.16528417059180D+00
   2   3   3   5  0.51596774371824D-15 -0.26006702770461D-15
   3   3   1   1  0.13907080388229D-15 -0.20460124890761D-15
   3   3   2   1  0.84929874164662D-15  0.11556572991194D-14
   3   3   3   1 -0.42251040130790D+00  0.32089901372445D-11
   3   3   1   2  0.74984943871797D-15  0.14236063757485D-14
   3   3   2   2 -0.75080954760073D-15 -0.77112813615241D-16
   3   3   3   2 -0.15835857317156D+00  0.15835857317165D+00
   3   3   1   3 -0.28594978038276D-14  0.16485878578524D-14
   3   3   2   3  0.36506025993390D-14  0.47185970342700D-14
   3   3   3   3  0.35563708473196D+01 -0.69277590815038D-18
   3   3   1   4  0.17851505925911D-14 -0.25701753680777D-15
   3   3   2   4  0.30368292894694D-15  0.11195567940319D-14
   3   3   3   4  0.16528279050345D+00 -0.16528279050443D+00
   3   3   1   5 -0.35928846222932D-15  0.27199320735390D-14
   3   3   2   5  0.92109627718597D-16  0.34350214172155D-16
   3   3   3   5 -0.12916040773378D+01  0.12916040773366D+01
   1   4   1   1 -0.98744459580843D+00 -0.98744459580838D+00
   1   4   2   1 -0.18796830632701D-10 -0.18828969549462D-10
   1   4   3   1 -0.90425660833082D-14 -0.45976704600827D-15
   1   4   1   2 -0.40936942732596D+01 -0.15165999654363D-12
   1   4   2   2 -0.11694331955739D-10 -0.95814086512439D-14
   1   4   3   2  0.38816447628614D-14  0.37683822005829D-14
   1   4   1   3  0.15928173924160D+00  0.15928173924159D+00
   1   4   2   3 -0.22252523892599D-11 -0.22293343297583D-11
   1   4   3   3  0.17851505925911D-14  0.25701753680777D-15
   1   4   1   4  0.46079454871001D+01 -0.18339270043324D-15
   1   4   2   4  0.45684055623734D-11 -0.10481720547943D-12
   1   4   3   4 -0.13433790560117D-12 -0.16082143399472D-12
   1   4   1   5  0.13218923483280D+01  0.74840814297149D-14
   1   4   2   5 -0.71973994780654D-15 -0.51234643991310D-14
   1   4   3   5  0.30008306575642D-15  0.84129228845418D-16
   2   4   1   1 -0.37508024708342D-15  0.38253691241329D-15
   2   4   2   1 -0.37640409089234D+00 -0.37640409089166D+00
   2   4   3   1  0.51033636974036D-15  0.12925312177752D-15
   2   4   1   2 -0.32540868083977D-14  0.76159372351313D-15
   2   4   2   2  0.27285015490150D+01  0.47765452991106D-12
   2   4   3   2 -0.21019845929859D-14  0.13651358795435D-14
   2   4   1   3  0.26391672678555D-15 -0.26398063360138D-14
   2   4   2   3 -0.12916065771599D+01 -0.12916065771587D+01
   2   4   3   3  0.30368292894694D-15 -0.11195567940319D-14
   2   4   1   4  0.22417963898767D-14  0.98531708936109D-15
   2   4   2   4  0.34968761385344D+01 -0.22159368464099D-16
   2   4   3   4 -0.49966478349342D-14  0.42788338630250D-15
   2   4   1   5 -0.11706628683689D-10 -0.64944321205320D-13
   2   4   2   5 -0.26704393831461D+01 -0.19672768503150D-12
   2   4   3   5 -0.61474997911219D-15 -0.21462853280376D-15
   3   4   1   1  0.97790759602249D-15 -0.10700370205369D-13
   3   4   2   1  0.27099221063064D-15 -0.21179455855895D-16
   3   4   3   1 -0.22925035312346D+00 -0.22925035311440D+00
   3   4   1   2 -0.29119516502315D-14 -0.58998143137647D-14
   3   4   2   2 -0.20052615873783D-14  0.94587491667724D-15
   3   4   3   2 -0.26845544636400D+00  0.39432496101406D-11
   3   4   1   3 -0.12886474582156D-14  0.44236555016749D-14
   3   4   2   3 -0.11968755294539D-15  0.60673733079370D-16
   3   4   3   3  0.16528279050345D+00  0.16528279050443D+00
   3   4   1   4 -0.33015116874643D-14  0.16844276995631D-14
   3   4   2   4  0.33257754002240D-14  0.19185551018140D-14
   3   4   3   4  0.33628145274529D+01 -0.15876945265654D-15
   3   4   1   5  0.11368738900314D-12  0.81813921464429D-13
   3   4   2   5 -0.67516444074078D-15  0.98172205495961D-15
   3   4   3   5 -0.26704354124180D+01 -0.68064145290255D-11
   1   5   1   1 -0.98744459580840D+00 -0.98744459580835D+00
   1   5   2   1 -0.52442516702268D-11 -0.52254793921936D-11
   1   5   3   1 -0.93151957898516D-15 -0.12026588677535D-14
   1   5   1   2 -0.40936942732598D+01 -0.14412014738739D-12
   1   5   2   2 -0.84937839810466D-11  0.29497109192287D-13
   1   5   3   2  0.32770452253601D-15 -0.38032505196264D-15
   1   5   1   3  0.15928173924154D+00  0.15928173924155D+00
   1   5   2   3 -0.23318240692113D-11 -0.23027294133649D-11
   1   5   3   3 -0.35928846222932D-15 -0.27199320735390D-14
   1   5   1   4  0.13218923483280D+01 -0.74840814297149D-14
   1   5   2   4 -0.11706628683689D-10  0.64944321205320D-13
   1   5   3   4  0.11368738900314D-12 -0.81813921464429D-13
   1   5   1   5  0.46079454871006D+01 -0.18339270043324D-15
   1   5   2   5 -0.10974718429954D-15 -0.13661125790744D-15
   1   5   3   5 -0.28249827169321D-15  0.00000000000000D+00
   2   5   1   1  0.36095712737520D-15 -0.16794757545021D-14
   2   5   2   1 -0.22926016402715D+00 -0.22926016404394D+00
   2   5   3   1  0.37556487848444D-16  0.12521673344980D-15
   2   5   1   2  0.37121026852421D-14 -0.19286643780959D-14
   2   5   2   2 -0.26844597267615D+00  0.14755569956871D-11
   2   5   3   2  0.24268838764795D-15  0.00000000000000D+00
   2   5   1   3  0.84007978037906D-15  0.18110918577946D-14
   2   5   2   3  0.16528417059100D+00  0.16528417059180D+00
   2   5   3   3  0.92109627718597D-16 -0.34350214172155D-16
   2   5   1   4 -0.71973994780654D-15  0.51234643991310D-14
   2   5   2   4 -0.26704393831461D+01  0.19672768503150D-12
   2   5   3   4 -0.67516444074078D-15 -0.98172205495961D-15
   2   5   1   5 -0.10974718429954D-15 -0.13661125790744D-15
   2   5   2   5  0.33628145274542D+01 -0.15876884219727D-15
   2   5   3   5  0.14773067178771D-15  0.00000000000000D+00
   3   5   1   1 -0.62664259999416D-15 -0.13910120834595D-14
   3   5   2   1  0.18619178306151D-15 -0.50148480508469D-17
   3   5   3   1 -0.37640409089234D+00 -0.37640409089167D+00
   3   5   1   2  0.40492711639476D-15  0.27842318037981D-15
   3   5   2   2 -0.65295908738880D-15  0.83803226203226D-15
   3   5   3   2  0.27285015490150D+01  0.47765452991610D-12
   3   5   1   3  0.47496546103028D-14 -0.15333904091571D-14
   3   5   2   3  0.51596774371824D-15  0.26006702770461D-15
   3   5   3   3 -0.12916065771599D+01 -0.12916065771587D+01
   3   5   1   4  0.30008306575642D-15 -0.84129228845418D-16
   3   5   2   4 -0.61474997911219D-15  0.21462853280376D-15
   3   5   3   4 -0.26704354124180D+01  0.68064145290255D-11
   3   5   1   5 -0.28249827169321D-15  0.00000000000000D+00
   3   5   2   5  0.14773067178771D-15  0.00000000000000D+00
   3   5   3   5  0.34968761385321D+01 -0.22159978923363D-16
