<?xml version="1.0" encoding="UTF-8"?>
<cml xmlns="http://www.xml-cml.org/schema" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="CMLComp">
 <metadataList>
  <metadata content="Siesta" name="siesta:Program"/>
  <metadata content="NO_VERSION_LABEL_AVAILABLE" name="siesta:Version"/>
  <metadata content=" ---- " name="siesta:Arch"/>
  <metadata content=" -O3 -march=native -fallow-argument-mismatch; " name="siesta:Flags"/>
  <metadata content=" ---- " name="siesta:PPFlags"/>
  <metadata content="2026-03-25T11-23-20" name="siesta:StartTime"/>
  <metadata content="76a7d100-2845-11f1-5f80-1922fdcfd977" name="siesta:run_UUID"/>
  <metadata content="Parallel" name="siesta:Mode"/>
  <metadata content="        32" name="siesta:Nodes"/>
  <metadata content="false" name="siesta:NetCDF"/>
 </metadataList>
 <propertyList dictRef="siesta:xc" title="XC.Mix">
  <propertyList id="01">
   <property dictRef="siesta:xc_func" title="Functional">
    <scalar>GGA
    </scalar>
   </property>
   <property dictRef="siesta:xc_auth" title="Authors">
    <scalar>PBE
    </scalar>
   </property>
   <property dictRef="siesta:weight_ex" title="Weight(Ex)">
    <scalar dataType="xsd:double">1                                                                                                   
    </scalar>
   </property>
   <property dictRef="siesta:weight_ec" title="Weight(Ec)">
    <scalar dataType="xsd:double">1                                                                                                   
    </scalar>
   </property>
  </propertyList>
 </propertyList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" ref="siesta:e001" x3="   10.41253213                               " y3="    9.45513239                               " z3="    4.48032084                               "/>
    <atom elementType="C" id="a2" ref="siesta:e001" x3="    8.27435335                               " y3="    8.26139938                               " z3="    4.66383231                               "/>
    <atom elementType="C" id="a3" ref="siesta:e001" x3="    8.30134084                               " y3="    8.39856683                               " z3="    6.07749105                               "/>
    <atom elementType="C" id="a4" ref="siesta:e001" x3="    9.31482687                               " y3="    8.79156856                               " z3="    3.88118847                               "/>
    <atom elementType="N" id="a5" ref="siesta:e002" x3="    7.25266416                               " y3="    7.85730936                               " z3="    6.88027810                               "/>
    <atom elementType="C" id="a6" ref="siesta:e001" x3="   10.44171890                               " y3="    9.57705585                               " z3="    5.89080579                               "/>
    <atom elementType="S" id="a7" ref="siesta:e003" x3="   11.75310936                               " y3="   10.15510376                               " z3="    3.57218003                               "/>
    <atom elementType="H" id="a8" ref="siesta:e004" x3="   11.29393367                               " y3="   10.08448194                               " z3="    6.37733568                               "/>
    <atom elementType="H" id="a9" ref="siesta:e004" x3="    9.45129192                               " y3="    9.15967133                               " z3="    7.77863075                               "/>
    <atom elementType="H" id="a10" ref="siesta:e004" x3="    9.26830984                               " y3="    8.68628911                               " z3="    2.78256281                               "/>
    <atom elementType="C" id="a11" ref="siesta:e001" x3="    9.40186661                               " y3="    9.05661400                               " z3="    6.68231449                               "/>
    <atom elementType="H" id="a12" ref="siesta:e004" x3="    7.42810752                               " y3="    7.75423024                               " z3="    4.17077594                               "/>
    <atom elementType="H" id="a13" ref="siesta:e004" x3="   11.36148281                               " y3="    9.71632222                               " z3="    2.33924534                               "/>
    <atom elementType="N" id="a14" ref="siesta:e002" x3="    7.38060966                               " y3="    7.99734579                               " z3="    8.27666526                               "/>
    <atom elementType="C" id="a15" ref="siesta:e001" x3="    8.30069635                               " y3="    7.12501232                               " z3="    8.93090596                               "/>
    <atom elementType="C" id="a16" ref="siesta:e001" x3="    9.92329979                               " y3="    5.29177894                               " z3="    8.83781086                               "/>
    <atom elementType="C" id="a17" ref="siesta:e001" x3="    9.48589587                               " y3="    6.41277025                               " z3="   10.95466314                               "/>
    <atom elementType="C" id="a18" ref="siesta:e001" x3="    9.00047855                               " y3="    6.13600331                               " z3="    8.19420019                               "/>
    <atom elementType="H" id="a19" ref="siesta:e004" x3="    9.67357081                               " y3="    6.53436894                               " z3="   12.03671132                               "/>
    <atom elementType="C" id="a20" ref="siesta:e001" x3="    8.56066909                               " y3="    7.26077292                               " z3="   10.32053000                               "/>
    <atom elementType="C" id="a21" ref="siesta:e001" x3="   10.17806732                               " y3="    5.41573407                               " z3="   10.22550278                               "/>
    <atom elementType="H" id="a22" ref="siesta:e004" x3="   11.23635175                               " y3="    4.73978814                               " z3="   12.22471284                               "/>
    <atom elementType="H" id="a23" ref="siesta:e004" x3="    8.02764178                               " y3="    8.02556204                               " z3="   10.91024755                               "/>
    <atom elementType="H" id="a24" ref="siesta:e004" x3="   10.46048901                               " y3="    4.52406456                               " z3="    8.25215716                               "/>
    <atom elementType="H" id="a25" ref="siesta:e004" x3="    8.82522100                               " y3="    6.02708584                               " z3="    7.11124210                               "/>
    <atom elementType="S" id="a26" ref="siesta:e003" x3="   11.35872915                               " y3="    4.31231561                               " z3="   10.93336034                               "/>
    <atom elementType="B" id="a27" ref="siesta:e005" x3="    6.00342929                               " y3="    7.32165388                               " z3="    6.44107814                               "/>
    <atom elementType="O" id="a28" ref="siesta:e006" x3="    5.60142036                               " y3="    7.19035045                               " z3="    5.10462469                               "/>
    <atom elementType="O" id="a29" ref="siesta:e006" x3="    5.01727765                               " y3="    6.88596753                               " z3="    7.33538669                               "/>
    <atom elementType="H" id="a30" ref="siesta:e004" x3="    0.79029363                               " y3="    5.34912725                               " z3="    6.10531966                               "/>
    <atom elementType="B" id="a31" ref="siesta:e005" x3="    6.47285970                               " y3="    8.92345026                               " z3="    8.87480162                               "/>
    <atom elementType="O" id="a32" ref="siesta:e006" x3="    5.60639904                               " y3="    9.71952098                               " z3="    8.11644348                               "/>
    <atom elementType="O" id="a33" ref="siesta:e006" x3="    6.32641485                               " y3="    9.14278224                               " z3="   10.25112610                               "/>
    <atom elementType="H" id="a34" ref="siesta:e004" x3="    1.41773087                               " y3="    5.67126530                               " z3="    3.71233149                               "/>
    <atom elementType="H" id="a35" ref="siesta:e004" x3="    3.54130673                               " y3="   11.65384772                               " z3="    7.82295812                               "/>
    <atom elementType="C" id="a36" ref="siesta:e001" x3="    3.30612277                               " y3="   11.97133242                               " z3="    9.99946780                               "/>
    <atom elementType="C" id="a37" ref="siesta:e001" x3="    2.15170891                               " y3="    5.90990308                               " z3="    4.50102360                               "/>
    <atom elementType="C" id="a38" ref="siesta:e001" x3="    4.31130193                               " y3="    6.68861765                               " z3="    5.17251076                               "/>
    <atom elementType="C" id="a39" ref="siesta:e001" x3="    4.88582168                               " y3="   10.44234159                               " z3="    9.04971061                               "/>
    <atom elementType="C" id="a40" ref="siesta:e001" x3="    4.77094207                               " y3="   10.66656435                               " z3="   11.50097254                               "/>
    <atom elementType="C" id="a41" ref="siesta:e001" x3="    3.87411757                               " y3="   11.38615225                               " z3="    8.83923228                               "/>
    <atom elementType="C" id="a42" ref="siesta:e001" x3="    3.74223071                               " y3="   11.62125466                               " z3="   11.29646531                               "/>
    <atom elementType="H" id="a43" ref="siesta:e004" x3="    5.12228009                               " y3="   10.38377896                               " z3="   12.50713974                               "/>
    <atom elementType="C" id="a44" ref="siesta:e001" x3="    5.32292300                               " y3="   10.09454255                               " z3="   10.35023399                               "/>
    <atom elementType="H" id="a45" ref="siesta:e004" x3="    2.50329105                               " y3="   12.71928462                               " z3="    9.88253685                               "/>
    <atom elementType="H" id="a46" ref="siesta:e004" x3="    3.27353880                               " y3="   12.09925607                               " z3="   12.17355028                               "/>
    <atom elementType="C" id="a47" ref="siesta:e001" x3="    2.69981309                               " y3="    6.02314491                               " z3="    6.90850368                               "/>
    <atom elementType="H" id="a48" ref="siesta:e004" x3="    3.71756473                               " y3="    6.54783054                               " z3="    3.07331881                               "/>
    <atom elementType="H" id="a49" ref="siesta:e004" x3="    2.43180724                               " y3="    5.89001198                               " z3="    7.96954937                               "/>
    <atom elementType="C" id="a50" ref="siesta:e001" x3="    3.42966976                               " y3="    6.39752639                               " z3="    4.12696026                               "/>
    <atom elementType="C" id="a51" ref="siesta:e001" x3="    1.79651288                               " y3="    5.72772489                               " z3="    5.85627260                               "/>
    <atom elementType="C" id="a52" ref="siesta:e001" x3="    3.95760481                               " y3="    6.50626937                               " z3="    6.53101848                               "/>
   </atomArray>
  <formula convention="iupac:inchi" inline="InChI=1/24C.2B.2N.4O.2S.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;11;15;16;17;18;20;21;36;37;38;39;40;41;42;44;47;50;51;52;27;31;5;14;28;29;32;33;7;26;8;9;10;12;13;19;22;23;24;25;30;34;35;43;45;46;48;49/rA:52nC0C0C0C0N0C0S0H0H0H0C0H0H0N0C0C0C0C0H0C0C0H0H0H0H0S0B0O0O0H0B0O0O0H0H0C0C0C0C0C0C0C0H0C0H0H0C0H0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:10.4125,9.4551,4.4803;8.2744,8.2614,4.6638;8.3013,8.3986,6.0775;9.3148,8.7916,3.8812;7.2527,7.8573,6.8803;10.4417,9.5771,5.8908;11.7531,10.1551,3.5722;11.2939,10.0845,6.3773;9.4513,9.1597,7.7786;9.2683,8.6863,2.7826;9.4019,9.0566,6.6823;7.4281,7.7542,4.1708;11.3615,9.7163,2.3392;7.3806,7.9973,8.2767;8.3007,7.125,8.9309;9.9233,5.2918,8.8378;9.4859,6.4128,10.9547;9.0005,6.136,8.1942;9.6736,6.5344,12.0367;8.5607,7.2608,10.3205;10.1781,5.4157,10.2255;11.2364,4.7398,12.2247;8.0276,8.0256,10.9102;10.4605,4.5241,8.2522;8.8252,6.0271,7.1112;11.3587,4.3123,10.9334;6.0034,7.3217,6.4411;5.6014,7.1904,5.1046;5.0173,6.886,7.3354;.7903,5.3491,6.1053;6.4729,8.9235,8.8748;5.6064,9.7195,8.1164;6.3264,9.1428,10.2511;1.4177,5.6713,3.7123;3.5413,11.6538,7.823;3.3061,11.9713,9.9995;2.1517,5.9099,4.501;4.3113,6.6886,5.1725;4.8858,10.4423,9.0497;4.7709,10.6666,11.501;3.8741,11.3862,8.8392;3.7422,11.6213,11.2965;5.1223,10.3838,12.5071;5.3229,10.0945,10.3502;2.5033,12.7193,9.8825;3.2735,12.0993,12.1736;2.6998,6.0231,6.9085;3.7176,6.5478,3.0733;2.4318,5.89,7.9695;3.4297,6.3975,4.127;1.7965,5.7277,5.8563;3.9576,6.5063,6.531;</scalar>
</formula>
</molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">
  3.961323130100E+01  0.000000000000E+00  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">
  0.000000000000E+00  3.478403804400E+01  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">
  0.000000000000E+00  0.000000000000E+00  3.811103222600E+01
   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>molecule
   </scalar>
  </property>
 </module>
 <parameterList title="Input Parameters">
  <parameter dictRef="siesta:sname" name="SystemName">
   <scalar dataType="xsd:string">
   </scalar>
  </parameter>
  <parameter dictRef="siesta:slabel" name="SystemLabel">
   <scalar dataType="xsd:string">siesta
   </scalar>
  </parameter>
  <parameter dictRef="siesta:verbosity" name="LongOutput">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ns" title="NumberOfSpecies">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">6
   </scalar>
  </parameter>
  <parameter name="WriteDenChar">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="WriteMullikenPop">
   <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">2
   </scalar>
  </parameter>
  <parameter dictRef="siesta:matel_nrtab" name="MatelNRTAB">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1024
   </scalar>
  </parameter>
  <parameter dictRef="siesta:g2max" name="MeshCutOff">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">300                                                                                                 
   </scalar>
  </parameter>
  <parameter dictRef="siesta:NetCharge" name="NetCharge">
   <scalar dataType="xsd:double" units="siestaUnits:e__">0                                                                                                   
   </scalar>
  </parameter>
  <parameter dictRef="siesta:maxscf" name="MaxSCFIterations">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter dictRef="siesta:minscf" name="MinSCFIterations">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter dictRef="siesta:maxsav" name="DM.NumberPulay">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter dictRef="siesta:mix" name="DM.MixSCF1">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:wmix" name="DM.MixingWeight">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.250000000000                                                                                      
   </scalar>
  </parameter>
  <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">
   0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:nkick" name="DM.NumberKick">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">0
   </scalar>
  </parameter>
  <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight">
   <scalar dataType="xsd:double" units="cmlUnits:dimensionless">0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqHarrisConv" name="SCF.Harris.Converge">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:Harris_tolerance" name="SCF.Harris.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqDMConv" name="SCF.DM.Converge">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter dictRef="siesta:dDtol" name="SCF.DM.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eAng_3">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqEDMConv" name="SCF.EDM.Converge">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:EDM_tolerance" name="SCF.EDM.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eVeAng_3">
   0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqHConv" name="SCF.H.Converge">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter dictRef="siesta:dHtol" name="SCF.H.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:ReqEnergyConv" name="SCF.FreeE.Converge">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:dEtol" name="SCF.FreeE.Tolerance">
   <scalar dataType="xsd:double" units="siestaUnits:eV">0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:dftd3" name="DFTD3">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM">
   <scalar dataType="xsd:boolean">true
   </scalar>
  </parameter>
  <parameter dictRef="siesta:negl" name="NeglNonOverlapInt">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:SCFmethod" name="SolutionMethod">
   <scalar dataType="xsd:string">diagon
   </scalar>
  </parameter>
  <parameter dictRef="siesta:etemp" name="ElectronicTemperature">
   <scalar dataType="xsd:double" units="siestaUnits:Ry">0.190000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter dictRef="siesta:fixspin" name="FixSpin">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter dictRef="siesta:totalspin" name="TotalSpin">
   <scalar dataType="xsd:double" units="siestaUnits:eSpin">0                                                                                                   
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun">
   <scalar dataType="xsd:string">CG
   </scalar>
  </parameter>
  <parameter name="MD.UseSaveCG">
   <scalar dataType="xsd:boolean">false
   </scalar>
  </parameter>
  <parameter name="MD.NumCGSteps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MD.Steps">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1000
   </scalar>
  </parameter>
  <parameter name="MD.MaxCGDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxDispl">
   <scalar dataType="xsd:double" units="siestaUnits:Bohr">0.200000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="MD.MaxForceTol">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr">0.777869753825E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="MD.BulkModulus">
   <scalar dataType="xsd:double" units="siestaUnits:Ry_Bohr__3">
   0.679773000000E-02                                                                                  
   </scalar>
  </parameter>
 </parameterList>
 <propertyList dictRef="siesta:kpoints" title="k-points">
  <property dictRef="siesta:nkpnt">
   <scalar dataType="xsd:integer" units="cmlUnits:countable">1
   </scalar>
  </property>
  <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000"/>
  <property dictRef="siesta:kcutoff">
   <scalar dataType="xsd:double" units="siestaUnits:angstrom">9.20345645000                                                                                       
   </scalar>
  </property>
  <property dictRef="siesta:kscell">
  <!--In matrix, row (first) index is fastest-->
   <matrix columns="3" dataType="xsd:integer" rows="3" units="cmlUnits:countable">
           1           0           0
           0           1           0
           0           0           1
   </matrix>
  </property>
  <property dictRef="siesta:kdispl">
   <array dataType="xsd:double" size="3">
  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
   </array>
  </property>
 </propertyList>
 <module dictRef="Geom. Optim" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" ref="siesta:e001" x3="   10.41253213                               " y3="    9.45513239                               " z3="    4.48032084                               "/>
    <atom elementType="C" id="a2" ref="siesta:e001" x3="    8.27435335                               " y3="    8.26139938                               " z3="    4.66383231                               "/>
    <atom elementType="C" id="a3" ref="siesta:e001" x3="    8.30134084                               " y3="    8.39856683                               " z3="    6.07749105                               "/>
    <atom elementType="C" id="a4" ref="siesta:e001" x3="    9.31482687                               " y3="    8.79156856                               " z3="    3.88118847                               "/>
    <atom elementType="N" id="a5" ref="siesta:e002" x3="    7.25266416                               " y3="    7.85730936                               " z3="    6.88027810                               "/>
    <atom elementType="C" id="a6" ref="siesta:e001" x3="   10.44171890                               " y3="    9.57705585                               " z3="    5.89080579                               "/>
    <atom elementType="S" id="a7" ref="siesta:e003" x3="   11.75310936                               " y3="   10.15510376                               " z3="    3.57218003                               "/>
    <atom elementType="H" id="a8" ref="siesta:e004" x3="   11.29393367                               " y3="   10.08448194                               " z3="    6.37733568                               "/>
    <atom elementType="H" id="a9" ref="siesta:e004" x3="    9.45129192                               " y3="    9.15967133                               " z3="    7.77863075                               "/>
    <atom elementType="H" id="a10" ref="siesta:e004" x3="    9.26830984                               " y3="    8.68628911                               " z3="    2.78256281                               "/>
    <atom elementType="C" id="a11" ref="siesta:e001" x3="    9.40186661                               " y3="    9.05661400                               " z3="    6.68231449                               "/>
    <atom elementType="H" id="a12" ref="siesta:e004" x3="    7.42810752                               " y3="    7.75423024                               " z3="    4.17077594                               "/>
    <atom elementType="H" id="a13" ref="siesta:e004" x3="   11.36148281                               " y3="    9.71632222                               " z3="    2.33924534                               "/>
    <atom elementType="N" id="a14" ref="siesta:e002" x3="    7.38060966                               " y3="    7.99734579                               " z3="    8.27666526                               "/>
    <atom elementType="C" id="a15" ref="siesta:e001" x3="    8.30069635                               " y3="    7.12501232                               " z3="    8.93090596                               "/>
    <atom elementType="C" id="a16" ref="siesta:e001" x3="    9.92329979                               " y3="    5.29177894                               " z3="    8.83781086                               "/>
    <atom elementType="C" id="a17" ref="siesta:e001" x3="    9.48589587                               " y3="    6.41277025                               " z3="   10.95466314                               "/>
    <atom elementType="C" id="a18" ref="siesta:e001" x3="    9.00047855                               " y3="    6.13600331                               " z3="    8.19420019                               "/>
    <atom elementType="H" id="a19" ref="siesta:e004" x3="    9.67357081                               " y3="    6.53436894                               " z3="   12.03671132                               "/>
    <atom elementType="C" id="a20" ref="siesta:e001" x3="    8.56066909                               " y3="    7.26077292                               " z3="   10.32053000                               "/>
    <atom elementType="C" id="a21" ref="siesta:e001" x3="   10.17806732                               " y3="    5.41573407                               " z3="   10.22550278                               "/>
    <atom elementType="H" id="a22" ref="siesta:e004" x3="   11.23635175                               " y3="    4.73978814                               " z3="   12.22471284                               "/>
    <atom elementType="H" id="a23" ref="siesta:e004" x3="    8.02764178                               " y3="    8.02556204                               " z3="   10.91024755                               "/>
    <atom elementType="H" id="a24" ref="siesta:e004" x3="   10.46048901                               " y3="    4.52406456                               " z3="    8.25215716                               "/>
    <atom elementType="H" id="a25" ref="siesta:e004" x3="    8.82522100                               " y3="    6.02708584                               " z3="    7.11124210                               "/>
    <atom elementType="S" id="a26" ref="siesta:e003" x3="   11.35872915                               " y3="    4.31231561                               " z3="   10.93336034                               "/>
    <atom elementType="B" id="a27" ref="siesta:e005" x3="    6.00342929                               " y3="    7.32165388                               " z3="    6.44107814                               "/>
    <atom elementType="O" id="a28" ref="siesta:e006" x3="    5.60142036                               " y3="    7.19035045                               " z3="    5.10462469                               "/>
    <atom elementType="O" id="a29" ref="siesta:e006" x3="    5.01727765                               " y3="    6.88596753                               " z3="    7.33538669                               "/>
    <atom elementType="H" id="a30" ref="siesta:e004" x3="    0.79029363                               " y3="    5.34912725                               " z3="    6.10531966                               "/>
    <atom elementType="B" id="a31" ref="siesta:e005" x3="    6.47285970                               " y3="    8.92345026                               " z3="    8.87480162                               "/>
    <atom elementType="O" id="a32" ref="siesta:e006" x3="    5.60639904                               " y3="    9.71952098                               " z3="    8.11644348                               "/>
    <atom elementType="O" id="a33" ref="siesta:e006" x3="    6.32641485                               " y3="    9.14278224                               " z3="   10.25112610                               "/>
    <atom elementType="H" id="a34" ref="siesta:e004" x3="    1.41773087                               " y3="    5.67126530                               " z3="    3.71233149                               "/>
    <atom elementType="H" id="a35" ref="siesta:e004" x3="    3.54130673                               " y3="   11.65384772                               " z3="    7.82295812                               "/>
    <atom elementType="C" id="a36" ref="siesta:e001" x3="    3.30612277                               " y3="   11.97133242                               " z3="    9.99946780                               "/>
    <atom elementType="C" id="a37" ref="siesta:e001" x3="    2.15170891                               " y3="    5.90990308                               " z3="    4.50102360                               "/>
    <atom elementType="C" id="a38" ref="siesta:e001" x3="    4.31130193                               " y3="    6.68861765                               " z3="    5.17251076                               "/>
    <atom elementType="C" id="a39" ref="siesta:e001" x3="    4.88582168                               " y3="   10.44234159                               " z3="    9.04971061                               "/>
    <atom elementType="C" id="a40" ref="siesta:e001" x3="    4.77094207                               " y3="   10.66656435                               " z3="   11.50097254                               "/>
    <atom elementType="C" id="a41" ref="siesta:e001" x3="    3.87411757                               " y3="   11.38615225                               " z3="    8.83923228                               "/>
    <atom elementType="C" id="a42" ref="siesta:e001" x3="    3.74223071                               " y3="   11.62125466                               " z3="   11.29646531                               "/>
    <atom elementType="H" id="a43" ref="siesta:e004" x3="    5.12228009                               " y3="   10.38377896                               " z3="   12.50713974                               "/>
    <atom elementType="C" id="a44" ref="siesta:e001" x3="    5.32292300                               " y3="   10.09454255                               " z3="   10.35023399                               "/>
    <atom elementType="H" id="a45" ref="siesta:e004" x3="    2.50329105                               " y3="   12.71928462                               " z3="    9.88253685                               "/>
    <atom elementType="H" id="a46" ref="siesta:e004" x3="    3.27353880                               " y3="   12.09925607                               " z3="   12.17355028                               "/>
    <atom elementType="C" id="a47" ref="siesta:e001" x3="    2.69981309                               " y3="    6.02314491                               " z3="    6.90850368                               "/>
    <atom elementType="H" id="a48" ref="siesta:e004" x3="    3.71756473                               " y3="    6.54783054                               " z3="    3.07331881                               "/>
    <atom elementType="H" id="a49" ref="siesta:e004" x3="    2.43180724                               " y3="    5.89001198                               " z3="    7.96954937                               "/>
    <atom elementType="C" id="a50" ref="siesta:e001" x3="    3.42966976                               " y3="    6.39752639                               " z3="    4.12696026                               "/>
    <atom elementType="C" id="a51" ref="siesta:e001" x3="    1.79651288                               " y3="    5.72772489                               " z3="    5.85627260                               "/>
    <atom elementType="C" id="a52" ref="siesta:e001" x3="    3.95760481                               " y3="    6.50626937                               " z3="    6.53101848                               "/>
   </atomArray>
  <formula convention="iupac:inchi" inline="InChI=1/24C.2B.2N.4O.2S.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;11;15;16;17;18;20;21;36;37;38;39;40;41;42;44;47;50;51;52;27;31;5;14;28;29;32;33;7;26;8;9;10;12;13;19;22;23;24;25;30;34;35;43;45;46;48;49/rA:52nC0C0C0C0N0C0S0H0H0H0C0H0H0N0C0C0C0C0H0C0C0H0H0H0H0S0B0O0O0H0B0O0O0H0H0C0C0C0C0C0C0C0H0C0H0H0C0H0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:10.4125,9.4551,4.4803;8.2744,8.2614,4.6638;8.3013,8.3986,6.0775;9.3148,8.7916,3.8812;7.2527,7.8573,6.8803;10.4417,9.5771,5.8908;11.7531,10.1551,3.5722;11.2939,10.0845,6.3773;9.4513,9.1597,7.7786;9.2683,8.6863,2.7826;9.4019,9.0566,6.6823;7.4281,7.7542,4.1708;11.3615,9.7163,2.3392;7.3806,7.9973,8.2767;8.3007,7.125,8.9309;9.9233,5.2918,8.8378;9.4859,6.4128,10.9547;9.0005,6.136,8.1942;9.6736,6.5344,12.0367;8.5607,7.2608,10.3205;10.1781,5.4157,10.2255;11.2364,4.7398,12.2247;8.0276,8.0256,10.9102;10.4605,4.5241,8.2522;8.8252,6.0271,7.1112;11.3587,4.3123,10.9334;6.0034,7.3217,6.4411;5.6014,7.1904,5.1046;5.0173,6.886,7.3354;.7903,5.3491,6.1053;6.4729,8.9235,8.8748;5.6064,9.7195,8.1164;6.3264,9.1428,10.2511;1.4177,5.6713,3.7123;3.5413,11.6538,7.823;3.3061,11.9713,9.9995;2.1517,5.9099,4.501;4.3113,6.6886,5.1725;4.8858,10.4423,9.0497;4.7709,10.6666,11.501;3.8741,11.3862,8.8392;3.7422,11.6213,11.2965;5.1223,10.3838,12.5071;5.3229,10.0945,10.3502;2.5033,12.7193,9.8825;3.2735,12.0993,12.1736;2.6998,6.0231,6.9085;3.7176,6.5478,3.0733;2.4318,5.89,7.9695;3.4297,6.3975,4.127;1.7965,5.7277,5.8563;3.9576,6.5063,6.531;</scalar>
</formula>
</molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  2.096241090017E+01  0.000000000000E+00  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  1.840691290001E+01  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  0.000000000000E+00  2.016748170026E+01
   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar dictRef="cml:a" title="a" units="units:angstrom                ">
   20.962411                                                                                           
   </scalar>
   <scalar dictRef="cml:b" title="b" units="units:angstrom                ">
   18.406913                                                                                           
   </scalar>
   <scalar dictRef="cml:c" title="c" units="units:angstrom                ">
   20.167482                                                                                           
   </scalar>
   <scalar dictRef="cml:alpha" title="alpha" units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar dictRef="cml:beta" title="beta" units="units:degree                  ">90.000000                                                                                           
   </scalar>
   <scalar dictRef="cml:gamma" title="gamma" units="units:degree                  ">90.000000                                                                                           
   </scalar>
  </crystal>
  <propertyList title="Orbital info">
   <property dictRef="siesta:no_u" title="Number of orbitals in unit cell">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">532
    </scalar>
   </property>
   <property dictRef="siesta:nnz" title="Number of non-zeros">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">219098
    </scalar>
   </property>
  </propertyList>
  <propertyList>
   <property dictRef="siesta:ntm" title="Mesh">
    <array dataType="xsd:integer" size="3" units="cmlUnits:countable">
         240         192         216
    </array>
   </property>
   <property dictRef="siesta:g2max" title="Requested Cut-Off">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">300                                                                                                 
    </scalar>
   </property>
   <property dictRef="siesta:g2mesh" title="Actual Cut-Off">
    <scalar dataType="xsd:double" units="siestaUnits:Ry">300.706079135                                                                                       
    </scalar>
   </property>
  </propertyList>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList title="Energy Decomposition">
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2050.574809                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">9669.018483                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">1238.534369                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">4871.454153                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1337.331909                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EbV">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Edftu">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DEna">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-71.698481                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Eso">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">11.354004                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Ex">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1916.193360                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ec">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-178.463047                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2094.656406                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ecorrec">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emad">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emeta">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emm">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Ekinion">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:EharrsK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.362749                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.362754                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.362754                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627493                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000923                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0043597                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627539                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627539                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.9584905                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627558                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000134                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0030361                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627549                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627549                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.9583597                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627564                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:dDmax">
     <scalar dataType="xsd:double" units="siestaUnits:none">0.0000317                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:dHmax">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.0005297                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:Etot">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627560                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627560                                                                                       
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.9580569                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module title="SCF Finalization">
   <propertyList title="Energies and spin">
    <property dictRef="siesta:E_KS">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.362756                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.362756                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ebs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2050.636197                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:E_Fermi">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.958057                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:E_KS_egg">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.362756                                                                                        
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Forces">
   <!--Output: matrix fa(1:3,1:na_u)-->
    <property dictRef="siesta:forces">
    <!--In matrix, row (first) index is fastest-->
     <matrix columns="52" dataType="xsd:double" rows="3" units="siestaUnits:evpa">
  4.465292352370E-03  1.733583446824E-03 -4.038683770761E-04
 -1.034063689012E-02  3.195109451294E-03 -2.648105147209E-03
 -6.450343437174E-03 -3.092335521541E-04 -8.329799148013E-04
 -8.802865855866E-03 -2.318166818236E-04  5.746662116997E-03
 -2.579047821143E-03 -2.812467167592E-03  3.527702427194E-05
 -2.398500930892E-03  8.841195676149E-04 -4.112283985411E-03
  5.862577972561E-03 -9.290084920324E-03  7.749080904444E-03
  4.074817878812E-03  1.049049502449E-03 -2.453137482273E-03
 -5.001004704358E-03  5.844123690268E-04  3.009504194249E-03
 -3.471754802222E-03 -5.589380200516E-03 -7.222414268097E-03
 -4.935436837159E-03  7.722963991328E-04  1.909108782982E-04
 -1.636451383039E-03  8.333023657569E-04  1.650316791787E-03
  8.546349506135E-03  1.375929601134E-02  2.330742118940E-03
  3.944036396827E-03 -8.686973773622E-03 -1.224073820365E-02
  2.974491867333E-03 -2.270212362712E-04 -4.689258881877E-03
 -1.692684307583E-04  2.591148718432E-03 -2.143423314221E-03
 -5.802999255031E-03 -1.129069518755E-03  2.799809415647E-03
 -5.052646475595E-03  1.106284346744E-02 -2.433709764626E-03
 -1.101182668205E-02 -2.046663797858E-03 -3.783521138450E-04
 -2.396811408419E-03  9.655172502052E-04  5.514331231854E-03
  1.417041481025E-03 -3.214223034937E-03 -4.118272740424E-03
  1.783173619845E-03  2.928300166802E-03 -3.283531943389E-03
 -5.013038147840E-04 -8.916944444549E-03  9.570807683170E-03
 -7.492190018848E-03 -1.099905929135E-03 -1.500237930970E-03
  9.417668637324E-05 -7.064931019174E-03  3.685220699663E-03
  1.137347393381E-03 -3.828519150489E-03 -7.277732438719E-03
 -4.342554812099E-03  4.014469884977E-03  5.699854705669E-03
  8.558321574848E-04  1.316284413631E-02  1.184635088496E-02
 -3.095305876790E-03  2.505900027863E-03 -1.585437467127E-03
  4.054351777609E-04 -4.041088713009E-03 -1.171245982551E-03
  6.063071250336E-03 -8.590438855051E-03 -2.062625748613E-03
 -1.054283493101E-02  9.437332061931E-03 -1.257258067561E-02
 -2.916628600514E-03  8.433114013114E-03  2.602961917776E-03
  2.800599939655E-04 -6.781167880358E-03 -1.004728230345E-03
  2.570761697276E-03 -8.036304204591E-03 -5.425214330957E-04
  1.462960138471E-03 -6.222972185233E-03 -1.785572730597E-02
 -2.271473814423E-03 -6.763557687046E-03  1.875342975653E-03
 -1.045443581155E-02 -3.260360410496E-04  1.227647177667E-02
 -9.517927973975E-03  1.124625614078E-02 -5.813650207045E-03
  4.482478359335E-03  2.399881067573E-03 -2.288781005971E-03
 -2.121967956213E-03 -4.430176363950E-03 -4.688029978727E-03
  1.220519066224E-02 -8.974842900384E-03  6.330927996915E-03
 -2.046883794844E-03  1.117753108457E-03 -5.665249651777E-03
  3.452398827917E-03  3.582286073934E-03  9.310545731681E-03
 -2.793031733465E-03  3.503566150716E-03  4.233771502063E-04
 -2.553068740978E-03  5.626090637381E-03  1.348006581518E-03
 -5.798873474955E-03 -6.116776796267E-03  8.632565037461E-03
  6.296550767137E-03  1.079891792663E-03  6.452307329480E-03
  3.563530262134E-03 -3.287286436231E-03 -2.632473924597E-03
 -1.583644083615E-03 -3.175459835667E-03 -3.027733493511E-03
  5.214030709005E-03 -2.378081585989E-03 -2.905592777462E-03
  4.097888806248E-03  2.125276625078E-03  1.179848244358E-02
     </matrix>
    </property>
    <property dictRef="siesta:ftot">
     <array dataType="xsd:double" size="3" units="siestaUnits:evpa">
 -5.283222638792E-02 -1.497778347494E-02  1.325433201905E-03
     </array>
    </property>
    <property dictRef="siesta:fmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.178557273060E-01                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:fres">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.571110257682E-02                                                                                  
     </scalar>
    </property>
    <property dictRef="siesta:cfmax">
     <scalar dataType="xsd:double" units="siestaUnits:evpa">0.178557273060E-01                                                                                  
     </scalar>
    </property>
   </propertyList>
   <property dictRef="siesta:stress" title="Stress">
   <!--In matrix, row (first) index is fastest-->
    <matrix columns="3" dataType="xsd:double" rows="3" units="siestaUnits:evpa3">
  1.727538567487E-06 -1.022337958527E-06  1.405921218123E-07
 -1.022553934237E-06  5.518424783821E-07  5.529659073040E-07
  1.415230438290E-07  5.537843033760E-07  1.804325713675E-06
    </matrix>
   </property>
   <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
    <propertyList title="Unpolarized">
     <propertyList title="C">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="13">2s       2s      
        2py      2pz      2px      2py      2pz      2px      3Pdxy    3Pdyz   
        3Pdz2    3Pdxz    3Pdx2-y2
       </array>
      </property>
      <propertyList title="atom        1">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.89113360825                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  4.782682499123E-01  5.170754081916E-01  6.697910077686E-01  3.747480384474E-01
  4.278827528466E-01  2.701411914101E-01  5.327497532190E-01  4.624376764767E-01
  1.959393338689E-02  3.532298356330E-02  3.038612016156E-02  4.137548937363E-02
  3.136100349093E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        2">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.79734149515                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.908144176149E-01  5.483003772082E-01  6.758768419432E-01  4.199529332242E-01
  3.671460636742E-01  2.630477063909E-01  5.002924173119E-01  5.298073611741E-01
  1.097641797015E-02  2.710138706384E-02  2.495859805340E-02  2.835194785489E-02
  1.071502566513E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        3">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.04526204995                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.495750378945E-01  4.727685767206E-01  7.006145715676E-01  4.698379667220E-01
  5.914847869989E-01  2.512675386929E-01  4.701406265324E-01  3.374189203822E-01
  2.982324834984E-02  4.190666467036E-02  3.705493356605E-02  5.316333360567E-02
  4.020584424293E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        4">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.79385290532                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.809242092095E-01  5.530016396895E-01  7.422450949620E-01  1.449827097366E-01
  5.831775924281E-01  2.164353039250E-01  6.944116754343E-01  3.689538615183E-01
  1.780162325028E-02  1.194930703669E-02  3.290206179031E-02  2.029709345590E-02
  2.677073288534E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        6">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.80196997450                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.878119159442E-01  5.485759930860E-01  6.720408671237E-01  4.345205144897E-01
  3.620609442153E-01  2.653144226043E-01  4.953655352069E-01  5.277651005419E-01
  1.057236705902E-02  2.875612872612E-02  2.563407617540E-02  3.289474109461E-02
  1.065736822807E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       11">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.79889083476                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.940194772533E-01  5.468307149394E-01  7.268380294745E-01  1.519538948625E-01
  5.529862674046E-01  2.254058589019E-01  7.011398998795E-01  3.926804047443E-01
  1.720330305458E-02  1.255625239037E-02  3.021940330784E-02  2.064000897121E-02
  2.641731958006E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       15">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.04380328440                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.467559506688E-01  4.748909845436E-01  6.128251242820E-01  4.633185666532E-01
  6.816280807116E-01  3.172614444291E-01  4.833498826972E-01  2.611201608201E-01
  2.689281710982E-02  4.555973820616E-02  3.879982519881E-02  4.147226860109E-02
  4.992844047787E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       16">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.80204101305                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.878100636901E-01  5.486826435182E-01  4.659615186464E-01  4.127384150466E-01
  5.900409443444E-01  4.382675243941E-01  5.074695271188E-01  3.425228859856E-01
  8.254708633498E-03  3.189479496680E-02  2.340018018622E-02  2.866185253061E-02
  1.633595399163E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       17">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.79395764246                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.809925688346E-01  5.528777973880E-01  6.370399835739E-01  1.670563884683E-01
  6.670659547181E-01  3.155912346473E-01  6.749871027466E-01  2.885577707506E-01
  1.363334752622E-02  1.725208949773E-02  3.135078729238E-02  1.587244824823E-02
  3.168016876519E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       18">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.79846963654                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.937705668517E-01  5.469748438328E-01  6.074501295519E-01  1.697219409683E-01
  6.538582649058E-01  3.363878861955E-01  6.852534078495E-01  2.979912284108E-01
  1.194585496890E-02  1.788021524722E-02  2.790827997199E-02  1.735363485927E-02
  3.197338293089E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       20">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.79758127427                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.913109516979E-01  5.480238662083E-01  4.720511015953E-01  4.070807989164E-01
  5.832543701923E-01  4.381557443771E-01  5.082338707540E-01  3.472604941416E-01
  9.015752842311E-03  2.795472881295E-02  2.371109412103E-02  2.567209613787E-02
  1.585640446799E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       21">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.89121227527                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  4.784232586404E-01  5.170533664748E-01  5.175015129390E-01  3.969537877928E-01
  5.586859063707E-01  3.935902604051E-01  5.208385894057E-01  3.501400160666E-01
  1.719161526745E-02  3.695388385216E-02  3.301637808664E-02  3.282870976881E-02
  3.803499020207E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       36">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.76582103976                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.772674635359E-01  5.554571375850E-01  5.029064891042E-01  4.528440884024E-01
  4.582565330370E-01  3.985741246770E-01  4.779365030397E-01  4.361737629098E-01
  1.136127651080E-02  2.807917852062E-02  3.161265692167E-02  2.770919910497E-02
  7.642626406165E-03
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       37">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.76637988840                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.773515036176E-01  5.551764911727E-01  7.556659261924E-01  2.989091928559E-01
  3.614292083450E-01  1.888469055343E-01  5.926908198061E-01  5.301144560007E-01
  1.436805238072E-02  2.042748112593E-02  1.851047765528E-02  3.979429802952E-02
  1.309507568098E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       38">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.02727413602                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.410657631841E-01  4.672130196977E-01  7.760749806200E-01  4.408521067445E-01
  5.039745082035E-01  1.993381397162E-01  5.298957486183E-01  3.461264791946E-01
  4.658971554949E-02  3.355207045600E-02  4.098539022336E-02  5.719552800825E-02
  4.441068580227E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       39">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.03141724545                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.419876983587E-01  4.670302406397E-01  6.015826920371E-01  5.435145931518E-01
  5.755958069645E-01  3.359987223947E-01  3.827464138679E-01  3.599165555036E-01
  2.030411063362E-02  5.230649815829E-02  5.041063920406E-02  5.314004763869E-02
  4.688322690208E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       40">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.78396608745                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.723748551277E-01  5.548794036427E-01  6.454689401782E-01  1.803902151495E-01
  6.110969479844E-01  3.056832224050E-01  6.753172476058E-01  3.349167254885E-01
  6.733100840702E-03  2.364436675592E-02  2.101647510992E-02  2.632878857746E-02
  2.611579858477E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       41">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.78265315318                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.724776012308E-01  5.550685947229E-01  6.490645331763E-01  1.691773751605E-01
  6.172682123791E-01  3.007628521597E-01  6.873552015722E-01  3.280757826719E-01
  1.009712659698E-02  1.819496948322E-02  2.745353283704E-02  2.023748468501E-02
  2.741988650427E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       42">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.76626965604                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.773190491643E-01  5.551079758597E-01  5.879749281091E-01  2.606958081729E-01
  5.670102525581E-01  3.357741737015E-01  6.203160057984E-01  3.558805570425E-01
  7.893513725779E-03  2.751898929727E-02  1.977990940147E-02  2.812692718379E-02
  2.287156602621E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       44">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.02636741210                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.409911111713E-01  4.672149649365E-01  6.601791023305E-01  4.181838836731E-01
  6.425469624753E-01  2.592405437576E-01  5.470695922385E-01  2.685004143071E-01
  3.758515890868E-02  4.520621197704E-02  3.905704779704E-02  4.798073989703E-02
  5.261167862876E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       47">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.78252083558                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.724277395453E-01  5.550572484583E-01  7.767692197012E-01  1.399471112171E-01
  5.181752741190E-01  1.850573486659E-01  7.080549547759E-01  4.235904638050E-01
  2.126787431771E-02  1.167655629350E-02  2.987371407695E-02  2.238255938410E-02
  1.824077121812E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       50">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.78388234642                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.721863341782E-01  5.549646738154E-01  7.748700636906E-01  1.479684292092E-01
  5.133022698026E-01  1.878821844241E-01  6.992683941778E-01  4.295888969776E-01
  1.939997987162E-02  1.398369762759E-02  2.389714505362E-02  3.022103264206E-02
  1.634924494938E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       51">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.76582365694                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  3.774422742949E-01  5.553749999736E-01  7.322736053926E-01  4.408592395239E-01
  2.411724057078E-01  2.050901496682E-01  4.874713387040E-01  6.197771354443E-01
  9.872129694099E-03  2.909798100616E-02  2.924302487795E-02  2.863506267137E-02
  9.514309980163E-03
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       52">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.03132286889                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  5.418540556894E-01  4.671499816226E-01  7.570680044789E-01  5.327674844632E-01
  4.310117705548E-01  2.203207395305E-01  4.075799458728E-01  4.506654820701E-01
  3.819137104018E-02  3.786625078904E-02  4.870156489141E-02  6.245910534504E-02
  3.568711254039E-02
        </array>
       </property>
      </propertyList>
     </propertyList>
     <propertyList title="N">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="13">2s       2s      
        2py      2pz      2px      2py      2pz      2px      3Pdxy    3Pdyz   
        3Pdz2    3Pdxz    3Pdx2-y2
       </array>
      </property>
      <propertyList title="atom        5">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.56508341001                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  4.456322927793E-01  6.469603400457E-01  9.994349034102E-01  4.709120136825E-01
  4.830873645615E-01  3.588188104502E-01  4.310307976801E-01  6.078694536708E-01
  1.187523138631E-02  2.895694635766E-02  3.180770777686E-02  3.549579248965E-02
  1.320175572216E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       14">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">4.56500548514                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  4.444175865660E-01  6.473175120171E-01  7.289908666608E-01  4.796956476503E-01
  7.453106747140E-01  4.845652942515E-01  4.318808717442E-01  4.815711293512E-01
  9.374147211059E-03  3.475436636814E-02  2.993815990539E-02  2.949327650301E-02
  1.769595219822E-02
        </array>
       </property>
      </propertyList>
     </propertyList>
     <propertyList title="S">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="13">3s       3s      
        3py      3pz      3px      3py      3pz      3px      3Pdxy    3Pdyz   
        3Pdz2    3Pdxz    3Pdx2-y2
       </array>
      </property>
      <propertyList title="atom        7">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.83229387107                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  1.254563564294E+00  3.259431372966E-01  1.678218210683E+00  6.931007583483E-01
  1.448897499600E+00 -1.070355940306E-02  2.814330518006E-01  1.381557905893E-02
  2.529761725438E-02  2.542903021464E-02  3.629321997791E-02  3.402830445473E-02
  2.597745749464E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       26">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.83110140293                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  1.253924566684E+00  3.262708080496E-01  1.549593931114E+00  7.126171071635E-01
  1.554942057706E+00  2.988446641024E-03  2.858031277876E-01 -2.127486631619E-03
  2.824909470910E-02  2.768118886526E-02  4.273965699311E-02  1.844832487887E-02
  2.997057897444E-02
        </array>
       </property>
      </propertyList>
     </propertyList>
     <propertyList title="H">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="5">1s       1s      
        2Ppy     2Ppz     2Ppx    
       </array>
      </property>
      <propertyList title="atom        8">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24387502100                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.730658018757E-01  2.667861791744E-01  3.653032035295E-02  2.878005122075E-02
  3.871266837250E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom        9">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24862430021                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.404403624312E-01  2.874515692674E-01  3.839106637569E-02  4.910474339824E-02
  3.323655873838E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       10">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24117675799                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.663490718887E-01  2.712941813345E-01  3.259125094093E-02  4.441004467166E-02
  2.653220915702E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       12">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.26796979959                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.626460208922E-01  2.733758700903E-01  4.221195372646E-02  2.629749994015E-02
  6.343845493925E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       13">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.19265744543                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  7.329141918851E-01  3.253572014454E-01  4.862357742655E-02  5.193946889763E-02
  3.382300577970E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       19">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24106835628                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.666012120486E-01  2.709735123688E-01  2.878355731623E-02  4.404803131806E-02
  3.066204323205E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       22">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.19300212168                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  7.337317841268E-01  3.248137647136E-01  4.024367182712E-02  5.609179969268E-02
  3.812110131582E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       23">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.26704442267                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.623212973119E-01  2.735557483888E-01  5.042162418885E-02  2.801610043773E-02
  5.272965234431E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       24">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24382323637                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.726797888716E-01  2.671076863128E-01  3.836388346911E-02  3.062828197636E-02
  3.504359574037E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       25">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24812399440                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.410003017032E-01  2.868378480701E-01  3.539429839954E-02  4.729542111368E-02
  3.759612511295E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       30">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.23931465686                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.722216684042E-01  2.631893724482E-01  3.700839115004E-02  2.578584290600E-02
  4.110938195132E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       34">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.23988634314                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.730224776213E-01  2.627716471095E-01  3.589831121464E-02  3.408997762080E-02
  3.410392957509E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       35">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.23988287368                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.777073988277E-01  2.585558636909E-01  3.058430763966E-02  4.248632253972E-02
  3.054898098660E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       43">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24192316803                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.812740594370E-01  2.566351244185E-01  3.138933164678E-02  4.119263254015E-02
  3.143201998281E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       45">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.23941371043                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.723437916166E-01  2.631558619802E-01  3.916501085353E-02  2.506201813254E-02
  3.968702784763E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       46">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24006008906                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.732592936156E-01  2.626780896670E-01  3.438218771150E-02  3.626475941734E-02
  3.347575864574E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       48">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.24183389824                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.810852588968E-01  2.567351431762E-01  3.441097848561E-02  4.310997384083E-02
  2.649254384060E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       49">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">1.23991029586                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="5" units="siestaUnits:e">
  8.778345343444E-01  2.584707317337E-01  3.396846117266E-02  4.407123335056E-02
  2.556533525935E-02
        </array>
       </property>
      </propertyList>
     </propertyList>
     <propertyList title="B">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="13">2s       2s      
        2py      2pz      2px      2py      2pz      2px      3Pdxy    3Pdyz   
        3Pdz2    3Pdxz    3Pdx2-y2
       </array>
      </property>
      <propertyList title="atom       27">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.72516509477                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  6.867111358055E-01  3.015074660114E-01  5.278498858154E-01  3.821426892269E-01
  4.225876203194E-01  1.449289515765E-01  3.753343357088E-01  3.805761515928E-01
  7.670272547554E-02  9.900480420614E-02  1.266722715143E-01  1.225018943283E-01
  7.864516318493E-02
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       31">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">3.72781387018                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  6.867089496330E-01  3.016211623876E-01  4.814927439670E-01  3.891659192849E-01
  4.626986698604E-01  2.538397592546E-01  3.773384246651E-01  2.702051964678E-01
  5.127486623461E-02  1.131234017083E-01  1.210562248815E-01  1.161217416532E-01
  1.031668101781E-01
        </array>
       </property>
      </propertyList>
     </propertyList>
     <propertyList title="O">
      <property dictRef="siesta:mull_orb_list" title="Orbital list">
       <array dataType="xsd:string" delimiter=" " size="13">2s       2s      
        2py      2pz      2px      2py      2pz      2px      3Pdxy    3Pdyz   
        3Pdz2    3Pdxz    3Pdx2-y2
       </array>
      </property>
      <propertyList title="atom       28">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.70757621672                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  8.953606726478E-01  5.462396789989E-01  1.379702489691E+00  1.127054121648E+00
  8.661804253645E-01  1.546293358570E-01  3.239386306974E-01  3.744922881184E-01
  8.572444065621E-03  6.464763806165E-03  8.301896853414E-03  8.317962767329E-03
  8.321506205144E-03
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       29">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.72923704259                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  8.953070857983E-01  5.480084687389E-01  1.349872454144E+00  1.340943240704E+00
  7.533400190901E-01  1.698868761409E-01  1.854006850582E-01  4.458514644135E-01
  6.319870813657E-03  8.355493907098E-03  6.495895757913E-03  1.338581656585E-02
  6.069671456254E-03
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       32">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.72859089371                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  8.934523030304E-01  5.489953275835E-01  1.079226784487E+00  1.322043794654E+00
  1.042641611466E+00  2.975232811810E-01  1.855437224166E-01  3.185268328773E-01
  3.475761736428E-03  1.078934369106E-02  7.495460886102E-03  1.067621657385E-02
  8.200453129346E-03
        </array>
       </property>
      </propertyList>
      <propertyList title="atom       33">
       <property dictRef="siesta:mull_atm_charge" title="Atomic population">
        <scalar dataType="xsd:double" units="siestaUnits:e">5.70932790181                                                                                       
        </scalar>
       </property>
       <property dictRef="siesta:mull_orb_charge" title="Orbital populations">
        <array dataType="xsd:double" size="13" units="siestaUnits:e">
  8.959973562249E-01  5.460083110457E-01  1.170245713165E+00  1.065954807081E+00
  1.141914159782E+00  2.426902854470E-01  3.509916814547E-01  2.555854506463E-01
  8.067504585283E-03  6.700488241495E-03  9.004278543632E-03  6.808647287661E-03
  9.359218309298E-03
        </array>
       </property>
      </propertyList>
     </propertyList>
     <property dictRef="siesta:mull_total_charge" title="Total Charge">
      <scalar dataType="xsd:double" units="siestaUnits:e">166.000000000                                                                                       
      </scalar>
     </property>
    </propertyList>
   </propertyList>
  </module>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" ref="siesta:e001" x3="   10.41253213                               " y3="    9.45513239                               " z3="    4.48032084                               "/>
    <atom elementType="C" id="a2" ref="siesta:e001" x3="    8.27435335                               " y3="    8.26139938                               " z3="    4.66383231                               "/>
    <atom elementType="C" id="a3" ref="siesta:e001" x3="    8.30134084                               " y3="    8.39856683                               " z3="    6.07749105                               "/>
    <atom elementType="C" id="a4" ref="siesta:e001" x3="    9.31482687                               " y3="    8.79156856                               " z3="    3.88118847                               "/>
    <atom elementType="N" id="a5" ref="siesta:e002" x3="    7.25266416                               " y3="    7.85730936                               " z3="    6.88027810                               "/>
    <atom elementType="C" id="a6" ref="siesta:e001" x3="   10.44171890                               " y3="    9.57705585                               " z3="    5.89080579                               "/>
    <atom elementType="S" id="a7" ref="siesta:e003" x3="   11.75310936                               " y3="   10.15510376                               " z3="    3.57218003                               "/>
    <atom elementType="H" id="a8" ref="siesta:e004" x3="   11.29393367                               " y3="   10.08448194                               " z3="    6.37733568                               "/>
    <atom elementType="H" id="a9" ref="siesta:e004" x3="    9.45129192                               " y3="    9.15967133                               " z3="    7.77863075                               "/>
    <atom elementType="H" id="a10" ref="siesta:e004" x3="    9.26830984                               " y3="    8.68628911                               " z3="    2.78256281                               "/>
    <atom elementType="C" id="a11" ref="siesta:e001" x3="    9.40186661                               " y3="    9.05661400                               " z3="    6.68231449                               "/>
    <atom elementType="H" id="a12" ref="siesta:e004" x3="    7.42810752                               " y3="    7.75423024                               " z3="    4.17077594                               "/>
    <atom elementType="H" id="a13" ref="siesta:e004" x3="   11.36148281                               " y3="    9.71632222                               " z3="    2.33924534                               "/>
    <atom elementType="N" id="a14" ref="siesta:e002" x3="    7.38060966                               " y3="    7.99734579                               " z3="    8.27666526                               "/>
    <atom elementType="C" id="a15" ref="siesta:e001" x3="    8.30069635                               " y3="    7.12501232                               " z3="    8.93090596                               "/>
    <atom elementType="C" id="a16" ref="siesta:e001" x3="    9.92329979                               " y3="    5.29177894                               " z3="    8.83781086                               "/>
    <atom elementType="C" id="a17" ref="siesta:e001" x3="    9.48589587                               " y3="    6.41277025                               " z3="   10.95466314                               "/>
    <atom elementType="C" id="a18" ref="siesta:e001" x3="    9.00047855                               " y3="    6.13600331                               " z3="    8.19420019                               "/>
    <atom elementType="H" id="a19" ref="siesta:e004" x3="    9.67357081                               " y3="    6.53436894                               " z3="   12.03671132                               "/>
    <atom elementType="C" id="a20" ref="siesta:e001" x3="    8.56066909                               " y3="    7.26077292                               " z3="   10.32053000                               "/>
    <atom elementType="C" id="a21" ref="siesta:e001" x3="   10.17806732                               " y3="    5.41573407                               " z3="   10.22550278                               "/>
    <atom elementType="H" id="a22" ref="siesta:e004" x3="   11.23635175                               " y3="    4.73978814                               " z3="   12.22471284                               "/>
    <atom elementType="H" id="a23" ref="siesta:e004" x3="    8.02764178                               " y3="    8.02556204                               " z3="   10.91024755                               "/>
    <atom elementType="H" id="a24" ref="siesta:e004" x3="   10.46048901                               " y3="    4.52406456                               " z3="    8.25215716                               "/>
    <atom elementType="H" id="a25" ref="siesta:e004" x3="    8.82522100                               " y3="    6.02708584                               " z3="    7.11124210                               "/>
    <atom elementType="S" id="a26" ref="siesta:e003" x3="   11.35872915                               " y3="    4.31231561                               " z3="   10.93336034                               "/>
    <atom elementType="B" id="a27" ref="siesta:e005" x3="    6.00342929                               " y3="    7.32165388                               " z3="    6.44107814                               "/>
    <atom elementType="O" id="a28" ref="siesta:e006" x3="    5.60142036                               " y3="    7.19035045                               " z3="    5.10462469                               "/>
    <atom elementType="O" id="a29" ref="siesta:e006" x3="    5.01727765                               " y3="    6.88596753                               " z3="    7.33538669                               "/>
    <atom elementType="H" id="a30" ref="siesta:e004" x3="    0.79029363                               " y3="    5.34912725                               " z3="    6.10531966                               "/>
    <atom elementType="B" id="a31" ref="siesta:e005" x3="    6.47285970                               " y3="    8.92345026                               " z3="    8.87480162                               "/>
    <atom elementType="O" id="a32" ref="siesta:e006" x3="    5.60639904                               " y3="    9.71952098                               " z3="    8.11644348                               "/>
    <atom elementType="O" id="a33" ref="siesta:e006" x3="    6.32641485                               " y3="    9.14278224                               " z3="   10.25112610                               "/>
    <atom elementType="H" id="a34" ref="siesta:e004" x3="    1.41773087                               " y3="    5.67126530                               " z3="    3.71233149                               "/>
    <atom elementType="H" id="a35" ref="siesta:e004" x3="    3.54130673                               " y3="   11.65384772                               " z3="    7.82295812                               "/>
    <atom elementType="C" id="a36" ref="siesta:e001" x3="    3.30612277                               " y3="   11.97133242                               " z3="    9.99946780                               "/>
    <atom elementType="C" id="a37" ref="siesta:e001" x3="    2.15170891                               " y3="    5.90990308                               " z3="    4.50102360                               "/>
    <atom elementType="C" id="a38" ref="siesta:e001" x3="    4.31130193                               " y3="    6.68861765                               " z3="    5.17251076                               "/>
    <atom elementType="C" id="a39" ref="siesta:e001" x3="    4.88582168                               " y3="   10.44234159                               " z3="    9.04971061                               "/>
    <atom elementType="C" id="a40" ref="siesta:e001" x3="    4.77094207                               " y3="   10.66656435                               " z3="   11.50097254                               "/>
    <atom elementType="C" id="a41" ref="siesta:e001" x3="    3.87411757                               " y3="   11.38615225                               " z3="    8.83923228                               "/>
    <atom elementType="C" id="a42" ref="siesta:e001" x3="    3.74223071                               " y3="   11.62125466                               " z3="   11.29646531                               "/>
    <atom elementType="H" id="a43" ref="siesta:e004" x3="    5.12228009                               " y3="   10.38377896                               " z3="   12.50713974                               "/>
    <atom elementType="C" id="a44" ref="siesta:e001" x3="    5.32292300                               " y3="   10.09454255                               " z3="   10.35023399                               "/>
    <atom elementType="H" id="a45" ref="siesta:e004" x3="    2.50329105                               " y3="   12.71928462                               " z3="    9.88253685                               "/>
    <atom elementType="H" id="a46" ref="siesta:e004" x3="    3.27353880                               " y3="   12.09925607                               " z3="   12.17355028                               "/>
    <atom elementType="C" id="a47" ref="siesta:e001" x3="    2.69981309                               " y3="    6.02314491                               " z3="    6.90850368                               "/>
    <atom elementType="H" id="a48" ref="siesta:e004" x3="    3.71756473                               " y3="    6.54783054                               " z3="    3.07331881                               "/>
    <atom elementType="H" id="a49" ref="siesta:e004" x3="    2.43180724                               " y3="    5.89001198                               " z3="    7.96954937                               "/>
    <atom elementType="C" id="a50" ref="siesta:e001" x3="    3.42966976                               " y3="    6.39752639                               " z3="    4.12696026                               "/>
    <atom elementType="C" id="a51" ref="siesta:e001" x3="    1.79651288                               " y3="    5.72772489                               " z3="    5.85627260                               "/>
    <atom elementType="C" id="a52" ref="siesta:e001" x3="    3.95760481                               " y3="    6.50626937                               " z3="    6.53101848                               "/>
   </atomArray>
  <formula convention="iupac:inchi" inline="InChI=1/24C.2B.2N.4O.2S.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;6;11;15;16;17;18;20;21;36;37;38;39;40;41;42;44;47;50;51;52;27;31;5;14;28;29;32;33;7;26;8;9;10;12;13;19;22;23;24;25;30;34;35;43;45;46;48;49/rA:52nC0C0C0C0N0C0S0H0H0H0C0H0H0N0C0C0C0C0H0C0C0H0H0H0H0S0B0O0O0H0B0O0O0H0H0C0C0C0C0C0C0C0H0C0H0H0C0H0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:10.4125,9.4551,4.4803;8.2744,8.2614,4.6638;8.3013,8.3986,6.0775;9.3148,8.7916,3.8812;7.2527,7.8573,6.8803;10.4417,9.5771,5.8908;11.7531,10.1551,3.5722;11.2939,10.0845,6.3773;9.4513,9.1597,7.7786;9.2683,8.6863,2.7826;9.4019,9.0566,6.6823;7.4281,7.7542,4.1708;11.3615,9.7163,2.3392;7.3806,7.9973,8.2767;8.3007,7.125,8.9309;9.9233,5.2918,8.8378;9.4859,6.4128,10.9547;9.0005,6.136,8.1942;9.6736,6.5344,12.0367;8.5607,7.2608,10.3205;10.1781,5.4157,10.2255;11.2364,4.7398,12.2247;8.0276,8.0256,10.9102;10.4605,4.5241,8.2522;8.8252,6.0271,7.1112;11.3587,4.3123,10.9334;6.0034,7.3217,6.4411;5.6014,7.1904,5.1046;5.0173,6.886,7.3354;.7903,5.3491,6.1053;6.4729,8.9235,8.8748;5.6064,9.7195,8.1164;6.3264,9.1428,10.2511;1.4177,5.6713,3.7123;3.5413,11.6538,7.823;3.3061,11.9713,9.9995;2.1517,5.9099,4.501;4.3113,6.6886,5.1725;4.8858,10.4423,9.0497;4.7709,10.6666,11.501;3.8741,11.3862,8.8392;3.7422,11.6213,11.2965;5.1223,10.3838,12.5071;5.3229,10.0945,10.3502;2.5033,12.7193,9.8825;3.2735,12.0993,12.1736;2.6998,6.0231,6.9085;3.7176,6.5478,3.0733;2.4318,5.89,7.9695;3.4297,6.3975,4.127;1.7965,5.7277,5.8563;3.9576,6.5063,6.531;</scalar>
</formula>
</molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  2.096241090017E+01  0.000000000000E+00  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  1.840691290001E+01  0.000000000000E+00
   </latticeVector>
   <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">
  0.000000000000E+00  0.000000000000E+00  2.016748170026E+01
   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property dictRef="siesta:E_Fermi" title="Fermi Energy">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-1.95806                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:nkpoints" title="Number of k-points">
    <scalar dataType="xsd:integer" units="cmlUnits:countable">1
    </scalar>
   </property>
   <propertyList dictRef="siesta:kpt_band">
    <kpoint coords="  0.00000000  0.00000000  0.00000000" weight="  1.00000000"/>
    <property dictRef="siesta:eigenenergies">
     <array dataType="xsd:double" size="95" units="siestaUnits:ev">
 -2.729602826383E+01 -2.723237222435E+01 -2.547113254950E+01 -2.538869067584E+01
 -2.510883151786E+01 -2.128801159160E+01 -2.068093980769E+01 -2.053322039379E+01
 -2.052168686549E+01 -2.009270590665E+01 -1.894642391538E+01 -1.840373710863E+01
 -1.809312297068E+01 -1.807554320024E+01 -1.793726552600E+01 -1.784631370892E+01
 -1.760595329216E+01 -1.755006293854E+01 -1.695820173595E+01 -1.630715408664E+01
 -1.522087813297E+01 -1.493493141033E+01 -1.485688856068E+01 -1.470710554876E+01
 -1.464851726243E+01 -1.451226203125E+01 -1.436700436609E+01 -1.419943357478E+01
 -1.381520476963E+01 -1.335315622080E+01 -1.299631835648E+01 -1.257096829593E+01
 -1.244682617975E+01 -1.217852658979E+01 -1.210081952210E+01 -1.206427909381E+01
 -1.204355718394E+01 -1.119462226942E+01 -1.113600610523E+01 -1.100571152163E+01
 -1.087551269923E+01 -1.067419255584E+01 -1.047279023504E+01 -1.045963694024E+01
 -1.045222151291E+01 -1.040258001734E+01 -1.032380263199E+01 -1.025221435940E+01
 -1.007337808482E+01 -9.847770512812E+00 -9.818268012041E+00 -9.307433982184E+00
 -9.301225125414E+00 -8.995778592083E+00 -8.955112913128E+00 -8.879414636464E+00
 -8.844211221565E+00 -8.634448899445E+00 -8.601730831006E+00 -8.577566641081E+00
 -8.441529252117E+00 -8.320358553261E+00 -8.261832693036E+00 -8.125035199758E+00
 -8.089323408512E+00 -7.929109969731E+00 -7.869682037170E+00 -7.795034010894E+00
 -7.766012207714E+00 -7.645312401018E+00 -7.509339680120E+00 -7.454509014150E+00
 -7.357176958337E+00 -6.039883552235E+00 -5.977851725098E+00 -5.758066184757E+00
 -5.675018313146E+00 -5.659735560719E+00 -5.624011505068E+00 -5.104107042589E+00
 -5.082049858227E+00 -4.220664314598E+00 -4.173107411996E+00 -8.874688899579E-01
 -7.173436021854E-01 -7.062978063874E-01 -5.598165058451E-01 -3.814315850148E-01
 -3.771485997864E-01 -3.086797659335E-01 -2.993229071502E-01  3.901393303881E-01
  3.903817741602E-01  1.142358603824E+00  1.545179223639E+00
     </array>
    </property>
   </propertyList>
  </propertyList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2050.636197                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">9669.018483                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">1238.534369                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">4871.444921                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1337.329922                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EbV">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Edftu">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DEna">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-71.693313                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">11.354419                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Ex">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1916.191678                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-178.463069                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2094.654747                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Ecorrec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emad">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emeta">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emm">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.362756                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.362756                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.362756                                                                                        
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ebs">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2050.6361967                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">4871.4449213                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">23722.4695106                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Edftu">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Eso">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Ex">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1916.1916778                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-178.4630688                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-2094.6547466                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-51735.4691346                                                                                      
    </scalar>
   </property>
   <property dictRef="siesta:EbV">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">18184.8466933                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:E_D3">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.0000000                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-7051.3627560                                                                                       
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
  <!--In matrix, row (first) index is fastest-->
   <matrix columns="3" dataType="xsd:double" rows="3" units="siestaUnits:eV_Ang__3">
  2.350454424151E-05 -1.390972579613E-05  1.912868290954E-06
 -1.391266431844E-05  7.508258392371E-06  7.523543541596E-06
  1.925534229729E-06  7.534678474873E-06  2.454929479512E-05
   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property dictRef="siesta:cellvol" title="cell volume">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">7781.68879425                                                                                       
    </scalar>
   </property>
   <property dictRef="siesta:pressSol" title="Pressure of Solid">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-0.296737521524E-01                                                                                 
    </scalar>
   </property>
   <property dictRef="siesta:pressMol" title="Pressure of Molecule">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-0.177130023300E-01                                                                                 
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:dipol" title="Electric dipole">
   <array dataType="xsd:double" size="3" units="siestaUnits:Debye">
 -1.091984628917E+00  1.823976026445E-01  8.585416892006E-02
   </array>
  </property>
  <propertyList dictRef="siesta:hirshfeld" title="Hirshfeld populations">
   <property dictRef="siesta:atom_net_charge" title="Atomic net charge">
    <array dataType="xsd:double" size="52" units="siestaUnits:|e|">
 -7.475975135891E-03 -4.522584190758E-02  3.862747064820E-02 -3.940701972187E-02
 -2.599756912396E-03 -3.963961678843E-02  1.245518575117E-02  2.343801786801E-02
  1.118266613864E-02  2.159549490609E-02 -4.627125750712E-02  1.091924438698E-02
  2.826941110957E-02 -2.946664980911E-03  3.905537085492E-02 -3.948737161086E-02
 -3.928596834866E-02 -4.599630090163E-02  2.175805825470E-02 -4.495111473549E-02
 -7.370608643326E-03  2.841312989253E-02  1.117535193916E-02  2.346253961668E-02
  1.163290199850E-02  1.265552547090E-02  1.416333487106E-01 -8.331044550106E-02
 -9.951019579095E-02  2.612358198999E-02  1.410287775038E-01 -9.962855956155E-02
 -8.402374875221E-02  2.573384409800E-02  3.505485471704E-02 -3.133688609361E-02
 -3.209050128405E-02  4.715968945516E-02  4.888364232767E-02 -3.980536589732E-02
 -3.844939932870E-02 -3.217781525107E-02  3.370528313977E-02  4.705558004381E-02
  2.602193787940E-02  2.570733922783E-02 -3.845908868851E-02  3.384563690139E-02
  3.508599584527E-02 -3.976040208280E-02 -3.129364250932E-02  4.877118525341E-02
    </array>
   </property>
   <property dictRef="siesta:atom_charge" title="Atomic population">
    <array dataType="xsd:double" size="52" units="siestaUnits:e">
  4.007475975136E+00  4.045225841908E+00  3.961372529352E+00  4.039407019722E+00
  5.002599756912E+00  4.039639616788E+00  5.987544814249E+00  9.765619821320E-01
  9.888173338614E-01  9.784045050939E-01  4.046271257507E+00  9.890807556130E-01
  9.717305888904E-01  5.002946664981E+00  3.960944629145E+00  4.039487371611E+00
  4.039285968349E+00  4.045996300902E+00  9.782419417453E-01  4.044951114735E+00
  4.007370608643E+00  9.715868701075E-01  9.888246480608E-01  9.765374603833E-01
  9.883670980015E-01  5.987344474529E+00  2.858366651289E+00  6.083310445501E+00
  6.099510195791E+00  9.738764180100E-01  2.858971222496E+00  6.099628559562E+00
  6.084023748752E+00  9.742661559020E-01  9.649451452830E-01  4.031336886094E+00
  4.032090501284E+00  3.952840310545E+00  3.951116357672E+00  4.039805365897E+00
  4.038449399329E+00  4.032177815251E+00  9.662947168602E-01  3.952944419956E+00
  9.739780621206E-01  9.742926607722E-01  4.038459088689E+00  9.661543630986E-01
  9.649140041547E-01  4.039760402083E+00  4.031293642509E+00  3.951228814747E+00
    </array>
   </property>
  </propertyList>
  <propertyList dictRef="siesta:voronoi" title="Voronoi populations">
   <property dictRef="siesta:atom_net_charge" title="Atomic net charge">
    <array dataType="xsd:double" size="52" units="siestaUnits:|e|">
 -2.330581603893E-02 -1.826563871709E-02  3.933947257342E-02 -9.589574067849E-03
 -1.136618121694E-02 -1.078125228141E-02  4.217784883484E-02  5.849317915040E-03
 -1.339795737319E-02 -4.238441179222E-03 -1.589531491514E-02 -6.949252532102E-03
 -3.742674118905E-04 -1.153642473579E-02  4.020546098961E-02 -1.024884638728E-02
 -9.563492299171E-03 -1.607539592971E-02 -4.790060019084E-03 -1.807810708324E-02
 -2.341092276980E-02 -4.421167930944E-04 -6.344415121922E-03  6.091108255518E-03
 -1.349708927109E-02  4.262969010883E-02  1.512273354916E-01 -1.021369650407E-01
 -1.147328653895E-01  2.264637582615E-04  1.498813522373E-01 -1.138519760344E-01
 -1.024845275241E-01 -1.529860280050E-04  1.191302128467E-02 -2.336662987592E-03
 -3.792894799260E-03  5.823250909580E-02  5.998974892426E-02 -2.103653153740E-02
 -2.007651126781E-02 -4.049830986666E-03  1.011794448251E-02  5.682994180085E-02
 -1.121574264507E-05 -8.393743213819E-06 -2.034259148870E-02  1.029486516531E-02
  1.199054184833E-02 -2.096657599165E-02 -2.504482061282E-03  5.958631955685E-02
    </array>
   </property>
   <property dictRef="siesta:atom_charge" title="Atomic population">
    <array dataType="xsd:double" size="52" units="siestaUnits:e">
  4.023305816039E+00  4.018265638717E+00  3.960660527427E+00  4.009589574068E+00
  5.011366181217E+00  4.010781252281E+00  5.957822151165E+00  9.941506820850E-01
  1.013397957373E+00  1.004238441179E+00  4.015895314915E+00  1.006949252532E+00
  1.000374267412E+00  5.011536424736E+00  3.959794539010E+00  4.010248846387E+00
  4.009563492299E+00  4.016075395930E+00  1.004790060019E+00  4.018078107083E+00
  4.023410922770E+00  1.000442116793E+00  1.006344415122E+00  9.939088917445E-01
  1.013497089271E+00  5.957370309891E+00  2.848772664508E+00  6.102136965041E+00
  6.114732865390E+00  9.997735362417E-01  2.850118647763E+00  6.113851976034E+00
  6.102484527524E+00  1.000152986028E+00  9.880869787153E-01  4.002336662988E+00
  4.003792894799E+00  3.941767490904E+00  3.940010251076E+00  4.021036531537E+00
  4.020076511268E+00  4.004049830987E+00  9.898820555175E-01  3.943170058199E+00
  1.000011215743E+00  1.000008393743E+00  4.020342591489E+00  9.897051348347E-01
  9.880094581517E-01  4.020966575992E+00  4.002504482061E+00  3.940413680443E+00
    </array>
   </property>
  </propertyList>
 </module>
 <metadata content="2026-03-25T11-24-57" name="siesta:EndTime"/>
 <metadata content="Siesta-CML" name="dc:contributor"/>
</cml>
