
 **** 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  2.50000000E-01  2.50000000E-01   1.0
   1   1   1   1  0.61189187842749D+01 -0.52242689244497D-18
   1   1   2   1  0.42296956773895D-14  0.30013329011638D-14
   1   1   3   1  0.30539998152193D-09  0.87940480518876D-14
   1   1   1   2  0.12073657451176D-08 -0.59604064917613D-11
   1   1   2   2 -0.32851065873333D+01  0.63408140706414D-11
   1   1   3   2 -0.32851069388347D+01 -0.35103495580667D-12
   1   1   1   3 -0.11907359009367D-10  0.13755102612495D+01
   1   1   2   3  0.21929277225031D-13 -0.10026172833247D-10
   1   1   3   3  0.79327189881764D-14  0.10946535817770D-09
   1   1   1   4  0.14243691571915D-13  0.10090027994349D-13
   1   1   2   4  0.45663746741413D+00  0.45663746749270D+00
   1   1   3   4  0.73325604240253D-01  0.73325604242967D-01
   1   1   1   5  0.21566551169067D-09  0.21568446499282D-09
   1   1   2   5  0.73327109994054D-01  0.73327109993585D-01
   1   1   3   5  0.45663476945317D+00  0.45663476944875D+00
   2   1   1   1  0.30540563604399D-09 -0.91929094815866D-14
   2   1   2   1  0.45711264358484D+01 -0.30847824761055D-16
   2   1   3   1  0.17588942429698D+00 -0.68249374614725D-13
   2   1   1   2 -0.29300847150205D+01 -0.23925228006378D-11
   2   1   2   2 -0.21689745568426D-12 -0.35349003521252D-14
   2   1   3   2  0.27846471231785D-13 -0.24582266907373D-14
   2   1   1   3 -0.10667152694944D-12  0.16681588078356D-09
   2   1   2   3 -0.27232274747293D-11  0.22868968976745D+00
   2   1   3   3  0.11423337044761D-12 -0.31648817298851D-01
   2   1   1   4  0.16316183067785D+00  0.16316183067883D+00
   2   1   2   4  0.19383025049795D-13  0.55987715000485D-13
   2   1   3   4  0.14138589668806D-11  0.14174255183182D-11
   2   1   1   5  0.11175000207419D+00  0.11175000207385D+00
   2   1   2   5  0.22796296844632D-13  0.18766024218639D-13
   2   1   3   5 -0.86340041129512D-14 -0.93522292559759D-14
   3   1   1   1  0.30539998152193D-09 -0.87940479840511D-14
   3   1   2   1  0.17588942429698D+00  0.68249374614725D-13
   3   1   3   1  0.45711264358484D+01 -0.36689474850262D-16
   3   1   1   2 -0.29300847150204D+01 -0.23852005215589D-11
   3   1   2   2  0.11294587392084D-12 -0.67121487189362D-14
   3   1   3   2  0.95183797705948D-15  0.17042618126066D-14
   3   1   1   3 -0.97834080121175D-13  0.16680518296393D-09
   3   1   2   3 -0.22255966167763D-11 -0.31650914900226D-01
   3   1   3   3 -0.27226462634403D-11  0.22868968976744D+00
   3   1   1   4  0.11175048520185D+00  0.11175048520205D+00
   3   1   2   4  0.52852964994477D-13  0.64989928202833D-13
   3   1   3   4  0.86714183256386D-12  0.85988880612046D-12
   3   1   1   5  0.16316183067785D+00  0.16316183067884D+00
   3   1   2   5 -0.27254165003475D-16 -0.16500177342023D-14
   3   1   3   5  0.14251637845433D-14 -0.30981791485207D-14
   1   2   1   1 -0.11040559798380D-09 -0.14971861393948D-13
   1   2   2   1 -0.29300832410919D+01  0.57460113573926D-12
   1   2   3   1 -0.29300847150204D+01  0.23852005215589D-11
   1   2   1   2  0.16444270801405D+02 -0.75229472512076D-18
   1   2   2   2 -0.16097682438939D-13  0.29795349904844D-13
   1   2   3   2 -0.22163787201583D-08 -0.95698993405692D-12
   1   2   1   3  0.51581797608954D-13 -0.96662314574286D-09
   1   2   2   3  0.34203081499404D-11 -0.11203010657415D+00
   1   2   3   3  0.75180249059071D-12 -0.11203510172652D+00
   1   2   1   4 -0.16981139025016D+01 -0.16981139025004D+01
   1   2   2   4 -0.30618420731472D-12 -0.31731696223262D-12
   1   2   3   4 -0.18077745134224D-11 -0.18243960988410D-11
   1   2   1   5 -0.16981125116617D+01 -0.16981125116657D+01
   1   2   2   5 -0.13715664201678D-09 -0.13791922333939D-09
   1   2   3   5  0.88084549305349D-09  0.88060221371729D-09
   2   2   1   1 -0.32851069388348D+01  0.35418732797898D-12
   2   2   2   1  0.19200801870525D-13  0.43267103528984D-14
   2   2   3   1  0.11294587392084D-12  0.67121487189362D-14
   2   2   1   2 -0.22163722752919D-08  0.95278557180526D-12
   2   2   2   2  0.89056496978501D+01 -0.44420867655919D-16
   2   2   3   2  0.17052196636538D+01  0.49218683643023D-11
   2   2   1   3  0.10035822770421D-10 -0.28768022032318D+01
   2   2   2   3 -0.11283816957998D-12  0.14750445946619D-11
   2   2   3   3  0.33585933542440D-14  0.48173530055414D-13
   2   2   1   4  0.74028372502081D-13  0.51121534572065D-13
   2   2   2   4  0.93410097564231D-01  0.93410097557808D-01
   2   2   3   4 -0.70280338379057D-01 -0.70280338381945D-01
   2   2   1   5  0.72174402788062D-13  0.58033550262213D-13
   2   2   2   5 -0.86702874499520D+00 -0.86702874499187D+00
   2   2   3   5 -0.14813375604955D+01 -0.14813375604879D+01
   3   2   1   1 -0.32851069388347D+01  0.35103495580667D-12
   3   2   2   1  0.27846471231785D-13  0.24582266907373D-14
   3   2   3   1  0.95183797705948D-15 -0.17042618126066D-14
   3   2   1   2 -0.22163787201583D-08  0.95698993415460D-12
   3   2   2   2  0.17052196636538D+01 -0.49218683643023D-11
   3   2   3   2  0.89056496978474D+01 -0.52832843784378D-16
   3   2   1   3  0.99858586423329D-11 -0.28768022032318D+01
   3   2   2   3 -0.37547701985949D-13  0.69683764709545D-11
   3   2   3   3  0.77462394019846D-14  0.44912289701534D-14
   3   2   1   4  0.53420951652196D-13  0.45622352708568D-13
   3   2   2   4 -0.14813380316215D+01 -0.14813380316237D+01
   3   2   3   4 -0.86702535303115D+00 -0.86702535303127D+00
   3   2   1   5 -0.10238354518995D-14 -0.10514557753308D-14
   3   2   2   5 -0.70280338379009D-01 -0.70280338381890D-01
   3   2   3   5  0.93410097564174D-01  0.93410097557722D-01
   1   3   1   1  0.44940307241684D-11 -0.13754978389937D+01
   1   3   2   1 -0.16047140969996D-14 -0.50934983358515D-14
   1   3   3   1 -0.97834080121175D-13 -0.16680518296393D-09
   1   3   1   2  0.56733471655547D-12 -0.16724631329402D-08
   1   3   2   2 -0.83514663356915D-11  0.28768020346334D+01
   1   3   3   2  0.99858586423329D-11  0.28768022032318D+01
   1   3   1   3  0.11480665210753D+02 -0.18807368128019D-18
   1   3   2   3 -0.49561626068708D-11 -0.13373641053852D-13
   1   3   3   3 -0.37815237496005D-10  0.30696634089154D-13
   1   3   1   4 -0.55732574329695D-13  0.58768226365126D-13
   1   3   2   4  0.30100950862018D+01 -0.30100950862034D+01
   1   3   3   4  0.13114445353627D+00 -0.13114445353953D+00
   1   3   1   5 -0.19106353691803D-09  0.19108854053637D-09
   1   3   2   5  0.13114321938039D+00 -0.13114321937637D+00
   1   3   3   5  0.30100924268638D+01 -0.30100924268502D+01
   2   3   1   1  0.10436296757255D-13 -0.10946649689304D-09
   2   3   2   1  0.33205469501989D-13 -0.22868915411563D+00
   2   3   3   1 -0.22255966167763D-11  0.31650914900226D-01
   2   3   1   2  0.75183466357036D-12  0.11203510172649D+00
   2   3   2   2 -0.17489379266512D-12 -0.13497400667314D-12
   2   3   3   2 -0.37547701985949D-13 -0.69683764709545D-11
   2   3   1   3 -0.37811546083056D-10 -0.22883983719170D-13
   2   3   2   3  0.40749060303274D+01 -0.11105216913980D-16
   2   3   3   3  0.28260623511420D+00  0.21722586887210D-12
   2   3   1   4  0.13616303685386D+01 -0.13616303685366D+01
   2   3   2   4  0.11396446552843D-13  0.22182035500010D-14
   2   3   3   4  0.13411976714087D-11 -0.13398444700403D-11
   2   3   1   5  0.10990186313308D+00 -0.10990186313189D+00
   2   3   2   5 -0.57221986489110D-12  0.57374174095066D-12
   2   3   3   5 -0.70850681653229D-11  0.70968747394687D-11
   3   3   1   1  0.79327189881764D-14 -0.10946535817770D-09
   3   3   2   1  0.11423337044761D-12  0.31648817298851D-01
   3   3   3   1  0.33786680790982D-13 -0.22868915411562D+00
   3   3   1   2  0.75180249059071D-12  0.11203510172652D+00
   3   3   2   2  0.33585933542440D-14 -0.48173530055414D-13
   3   3   3   2  0.77462394019846D-14 -0.44912289701534D-14
   3   3   1   3 -0.37815237496005D-10 -0.30696634064733D-13
   3   3   2   3  0.28260623511420D+00 -0.21722586888014D-12
   3   3   3   3  0.40749060303269D+01 -0.13208210946094D-16
   3   3   1   4  0.10989898444436D+00 -0.10989898444655D+00
   3   3   2   4 -0.38289826095119D-13  0.32126626103052D-13
   3   3   3   4 -0.17740065497284D-13  0.30397457034952D-13
   3   3   1   5  0.13616303685386D+01 -0.13616303685365D+01
   3   3   2   5  0.94350011884153D-15  0.87843462235082D-15
   3   3   3   5 -0.52679575254818D-15 -0.10710050277083D-14
   1   4   1   1  0.21566639520866D-09 -0.21568421511909D-09
   1   4   2   1  0.16316081376257D+00 -0.16316081376259D+00
   1   4   3   1  0.11175048520185D+00 -0.11175048520205D+00
   1   4   1   2 -0.16981125116615D+01  0.16981125116654D+01
   1   4   2   2  0.52164989578873D-13 -0.32397074488155D-13
   1   4   3   2  0.53420951652196D-13 -0.45622352708568D-13
   1   4   1   3 -0.19106249376337D-09 -0.19108673485946D-09
   1   4   2   3  0.13616333405868D+01  0.13616333405844D+01
   1   4   3   3  0.10989898444436D+00  0.10989898444655D+00
   1   4   1   4  0.42121274551214D+01  0.19887144518706D-15
   1   4   2   4 -0.30665894650879D-13 -0.19512559863559D-15
   1   4   3   4 -0.63232123127858D-12 -0.35559594660897D-14
   1   4   1   5  0.52435128616927D+00  0.10783836844174D-11
   1   4   2   5  0.20642947741279D-13  0.54744789318211D-14
   1   4   3   5 -0.16353644121810D-12 -0.15305715682924D-14
   2   4   1   1  0.45663476945325D+00 -0.45663476944884D+00
   2   4   2   1 -0.11692056588241D-13  0.31280058695492D-14
   2   4   3   1  0.52852964994477D-13 -0.64989928202833D-13
   2   4   1   2  0.88085191796910D-09 -0.88060127963636D-09
   2   4   2   2  0.93407805521991D-01 -0.93407805529750D-01
   2   4   3   2 -0.14813380316215D+01  0.14813380316237D+01
   2   4   1   3  0.30100924268638D+01  0.30100924268503D+01
   2   4   2   3 -0.32512754151484D-11 -0.32713873855565D-11
   2   4   3   3 -0.38289826095119D-13 -0.32126626103052D-13
   2   4   1   4 -0.12847043686439D-12  0.83808590046423D-14
   2   4   2   4  0.76394241177768D+01  0.20119805653603D-16
   2   4   3   4  0.34667920829585D+00 -0.17208605415027D-11
   2   4   1   5 -0.10307291854357D-12  0.15134213921505D-14
   2   4   2   5 -0.11547201645332D+01 -0.25853352447036D-11
   2   4   3   5  0.30826164314610D+01  0.24550629037068D-11
   3   4   1   1  0.73327109993627D-01 -0.73327109993514D-01
   3   4   2   1  0.18247000109509D-14  0.67438897748793D-15
   3   4   3   1  0.86714183256386D-12 -0.85988880612046D-12
   3   4   1   2 -0.13715781355871D-09  0.13792167835252D-09
   3   4   2   2 -0.70281374576412D-01  0.70281374574067D-01
   3   4   3   2 -0.86702535303115D+00  0.86702535303127D+00
   3   4   1   3  0.13114321938038D+00  0.13114321937635D+00
   3   4   2   3  0.23456771298043D-11  0.23367355495994D-11
   3   4   3   3 -0.17740065497284D-13 -0.30397457034952D-13
   3   4   1   4 -0.63448704275912D-15 -0.49294211209600D-14
   3   4   2   4  0.34668063171496D+00 -0.54077362109347D-11
   3   4   3   4  0.38420427208398D+01  0.17414192445940D-15
   3   4   1   5 -0.22189121552337D-12 -0.75634232544354D-14
   3   4   2   5  0.12614320237252D+01 -0.29644152961821D-12
   3   4   3   5 -0.11547201387825D+01  0.21458797914670D-11
   1   5   1   1  0.21566551169067D-09 -0.21568446499282D-09
   1   5   2   1  0.11175000207419D+00 -0.11175000207385D+00
   1   5   3   1  0.16316081376257D+00 -0.16316081376260D+00
   1   5   1   2 -0.16981125116617D+01  0.16981125116657D+01
   1   5   2   2  0.72174402788062D-13 -0.58033550262213D-13
   1   5   3   2 -0.10238354518995D-14  0.10514557753308D-14
   1   5   1   3 -0.19106353691803D-09 -0.19108854053637D-09
   1   5   2   3  0.10990186313308D+00  0.10990186313189D+00
   1   5   3   3  0.13616333405868D+01  0.13616333405844D+01
   1   5   1   4  0.52435128616927D+00 -0.10783836844174D-11
   1   5   2   4 -0.10307291854357D-12 -0.15134213921505D-14
   1   5   3   4 -0.22189121552337D-12  0.75634232544354D-14
   1   5   1   5  0.42121274551218D+01  0.19887144518706D-15
   1   5   2   5  0.17697222640101D-15  0.16920672464927D-15
   1   5   3   5  0.40889520602235D-15  0.13569589920756D-17
   2   5   1   1  0.73327109994054D-01 -0.73327109993585D-01
   2   5   2   1  0.22796296844632D-13 -0.18766024218639D-13
   2   5   3   1 -0.27254165003475D-16  0.16500177342023D-14
   2   5   1   2 -0.13715664201678D-09  0.13791922333939D-09
   2   5   2   2 -0.86702874499520D+00  0.86702874499187D+00
   2   5   3   2 -0.70281374576364D-01  0.70281374574012D-01
   2   5   1   3  0.13114321938039D+00  0.13114321937637D+00
   2   5   2   3 -0.57221986489110D-12 -0.57374174095066D-12
   2   5   3   3  0.94350011884153D-15 -0.87843462235082D-15
   2   5   1   4  0.20642947741279D-13 -0.54744789318211D-14
   2   5   2   4 -0.11547201645332D+01  0.25853352447036D-11
   2   5   3   4  0.12614320237252D+01  0.29644152961821D-12
   2   5   1   5  0.17697222640101D-15  0.16920672464927D-15
   2   5   2   5  0.38420427208412D+01  0.17624491849152D-15
   2   5   3   5  0.34668063171496D+00 -0.54077362109347D-11
   3   5   1   1  0.45663476945317D+00 -0.45663476944875D+00
   3   5   2   1 -0.86340041129512D-14  0.93522292559759D-14
   3   5   3   1  0.14251637845433D-14  0.30981791485207D-14
   3   5   1   2  0.88084549305349D-09 -0.88060221371729D-09
   3   5   2   2 -0.14813375604955D+01  0.14813375604879D+01
   3   5   3   2  0.93407805521935D-01 -0.93407805529665D-01
   3   5   1   3  0.30100924268638D+01  0.30100924268502D+01
   3   5   2   3 -0.70850681653229D-11 -0.70968747394687D-11
   3   5   3   3 -0.52679575254818D-15  0.10710050277083D-14
   3   5   1   4 -0.16353644121810D-12  0.15305715682924D-14
   3   5   2   4  0.30826164314610D+01 -0.24550629037068D-11
   3   5   3   4 -0.11547201387825D+01 -0.21458797914670D-11
   3   5   1   5  0.40889520602235D-15  0.13569589920756D-17
   3   5   2   5  0.34667920829585D+00 -0.17208605415027D-11
   3   5   3   5  0.76394241177745D+01  0.18016811621488D-16
