<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T22:13:25.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="3.10690468"
                        xFract="0.24862437"
                        y3="0.88070956"
                        yFract="0.09359256"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.86935266"
                        xFract="0.24862437"
                        y3="7.93823817"
                        yFract="0.84359256"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.94853666"
                        xFract="0.24862437"
                        y3="5.58572864"
                        yFract="0.59359256"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.75057659"
                        xFract="0.5819577"
                        y3="7.54615322"
                        yFract="0.80192589"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.8297606"
                        xFract="0.5819577"
                        y3="5.19364368"
                        yFract="0.55192589"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.7901686"
                        xFract="0.5819577"
                        y3="6.36989845"
                        yFract="0.67692589"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.90894466"
                        xFract="0.24862437"
                        y3="6.7619834"
                        yFract="0.71859256"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.71098459"
                        xFract="0.5819577"
                        y3="8.72240799"
                        yFract="0.92692589"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.82976066"
                        xFract="0.24862437"
                        y3="9.11449294"
                        yFract="0.96859256"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.94853666"
                        xFract="0.24862437"
                        y3="5.58572864"
                        yFract="0.59359256"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.67139253"
                        xFract="0.91529103"
                        y3="5.9778135"
                        yFract="0.63525922"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="14.63180053"
                        xFract="0.91529103"
                        y3="7.15406826"
                        yFract="0.76025922"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.86935266"
                        xFract="0.24862437"
                        y3="7.93823817"
                        yFract="0.84359256"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="12.71098453"
                        xFract="0.91529103"
                        y3="4.80155873"
                        yFract="0.51025922"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.8297606"
                        xFract="0.5819577"
                        y3="5.19364368"
                        yFract="0.55192589"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.63180053"
                        xFract="0.91529103"
                        y3="7.15406826"
                        yFract="0.76025922"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.75057659"
                        xFract="0.5819577"
                        y3="7.54615322"
                        yFract="0.80192589"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.59220852"
                        xFract="0.91529103"
                        y3="8.33032303"
                        yFract="0.88525922"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.67139253"
                        xFract="0.91529103"
                        y3="5.9778135"
                        yFract="0.63525922"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.71098453"
                        xFract="0.91529103"
                        y3="4.80155873"
                        yFract="0.51025922"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.90894466"
                        xFract="0.24862437"
                        y3="6.7619834"
                        yFract="0.71859256"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.8297606"
                        xFract="0.5819577"
                        y3="5.19364368"
                        yFract="0.55192589"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.94853666"
                        xFract="0.24862437"
                        y3="5.58572864"
                        yFract="0.59359256"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.71098459"
                        xFract="0.5819577"
                        y3="8.72240799"
                        yFract="0.92692589"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.71098453"
                        xFract="0.91529103"
                        y3="4.80155873"
                        yFract="0.51025922"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.82976066"
                        xFract="0.24862437"
                        y3="9.11449294"
                        yFract="0.96859256"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.7901686"
                        xFract="0.5819577"
                        y3="6.36989845"
                        yFract="0.67692589"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.75057659"
                        xFract="0.5819577"
                        y3="7.54615322"
                        yFract="0.80192589"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="15.59220852"
                        xFract="0.91529103"
                        y3="8.33032303"
                        yFract="0.88525922"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="14.63180053"
                        xFract="0.91529103"
                        y3="7.15406826"
                        yFract="0.76025922"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.86935266"
                        xFract="0.24862437"
                        y3="7.93823817"
                        yFract="0.84359256"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="3.10690468"
                        xFract="0.24862437"
                        y3="0.88070956"
                        yFract="0.09359256"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.75057653"
                        xFract="0.91529103"
                        y3="3.62530396"
                        yFract="0.38525922"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.82976054"
                        xFract="0.91529103"
                        y3="1.27279442"
                        yFract="0.13525922"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.86935254"
                        xFract="0.91529103"
                        y3="0.09653965"
                        yFract="0.01025922"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.06731267"
                        xFract="0.24862437"
                        y3="2.05696433"
                        yFract="0.21859256"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.98812861"
                        xFract="0.5819577"
                        y3="0.48862461"
                        yFract="0.05192589"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.98812861"
                        xFract="0.5819577"
                        y3="0.48862461"
                        yFract="0.05192589"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.8693526"
                        xFract="0.5819577"
                        y3="4.01738891"
                        yFract="0.42692589"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.86935254"
                        xFract="0.91529103"
                        y3="0.09653965"
                        yFract="0.01025922"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.98812867"
                        xFract="0.24862437"
                        y3="4.40947387"
                        yFract="0.46859256"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.94853661"
                        xFract="0.5819577"
                        y3="1.66487937"
                        yFract="0.17692589"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.9089446"
                        xFract="0.5819577"
                        y3="2.84113414"
                        yFract="0.30192589"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.79016854"
                        xFract="0.91529103"
                        y3="2.44904919"
                        yFract="0.26025922"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.9089446"
                        xFract="0.5819577"
                        y3="2.84113414"
                        yFract="0.30192589"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="5.02772067"
                        xFract="0.24862437"
                        y3="3.2332191"
                        yFract="0.34359256"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.86935254"
                        xFract="0.91529103"
                        y3="0.09653965"
                        yFract="0.01025922"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="5.02772067"
                        xFract="0.24862437"
                        y3="3.2332191"
                        yFract="0.34359256"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.79016854"
                        xFract="0.91529103"
                        y3="2.44904919"
                        yFract="0.26025922"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.82976054"
                        xFract="0.91529103"
                        y3="1.27279442"
                        yFract="0.13525922"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="3.10690468"
                        xFract="0.24862437"
                        y3="0.88070956"
                        yFract="0.09359256"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.98812867"
                        xFract="0.24862437"
                        y3="4.40947387"
                        yFract="0.46859256"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.8693526"
                        xFract="0.5819577"
                        y3="4.01738891"
                        yFract="0.42692589"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="11.75057653"
                        xFract="0.91529103"
                        y3="3.62530396"
                        yFract="0.38525922"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="4.06731267"
                        xFract="0.24862437"
                        y3="2.05696433"
                        yFract="0.21859256"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.94853661"
                        xFract="0.5819577"
                        y3="1.66487937"
                        yFract="0.17692589"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.98812861"
                        xFract="0.5819577"
                        y3="0.48862461"
                        yFract="0.05192589"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.9089446"
                        xFract="0.5819577"
                        y3="2.84113414"
                        yFract="0.30192589"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="5.02772067"
                        xFract="0.24862437"
                        y3="3.2332191"
                        yFract="0.34359256"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="10.79016854"
                        xFract="0.91529103"
                        y3="2.44904919"
                        yFract="0.26025922"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a61"
                        x3="12.23078053"
                        xFract="0.66529103"
                        y3="7.15406826"
                        yFract="0.76025922"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="O"
                        id="a62"
                        x3="8.3891486"
                        xFract="0.3319577"
                        y3="6.36989845"
                        yFract="0.67692589"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="O"
                        id="a63"
                        x3="13.19118859"
                        xFract="0.8319577"
                        y3="6.36989845"
                        yFract="0.67692589"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="O"
                        id="a64"
                        x3="3.58710856"
                        xFract="0.16529103"
                        y3="2.44904919"
                        yFract="0.26025922"
                        z3="6.38364283"
                        zFract="0.20008669"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a62" order="S"/>
                  <bond atomRefs2="a4 a63" order="S"/>
                  <bond atomRefs2="a6 a61" order="S"/>
                  <bond atomRefs2="a8 a61" order="S"/>
                  <bond atomRefs2="a11 a61" order="S"/>
                  <bond atomRefs2="a12 a63" order="S"/>
                  <bond atomRefs2="a17 a61" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a20 a63" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a22 a62" order="S"/>
                  <bond atomRefs2="a31 a62" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
               </bondArray>
               <formula concise="Cu60O4">
                  <atomArray count="60 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3876.7575999999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.4O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64/rA:64CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4O4O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s6s8s11s17;s3s21s22s31;s4s12s19s20;s32s36s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">684.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">60 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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0.113590 -0.551005 -0.939182 -1.068066 0.692311 0.664773 -0.181566 0.039372 0.233245 0.040230 -0.354047 0.691766 -0.077379 -0.034773 -0.068367 0.020599 0.283637 0.104298 -0.688812 0.000179 -0.037130 0.031241 -0.173585 0.044942 0.092588 -0.367852 0.065648 0.142900 0.228997 -0.952984 -0.761994 -1.094661 -0.443999 0.121282 -0.148796 -0.103132 -0.108437 -0.308605 0.372534 0.004216 -0.024987 0.135879 0.076875 -0.291383 -0.048769 -0.100281 -0.995140 0.490059 0.175902 0.539472 0.070126 0.191947 -0.370939 -0.283594 -1.555747 0.408011 -0.436079 0.376831 1.464724 1.044709 -0.845464 0.988156 -0.291048 0.091218 -0.062634 0.066950 -0.142841 -0.211677 -0.089761 0.165907 0.389204 -0.091548 0.022963 -0.098840 0.005994 -0.094820 -0.048916 -0.079667 0.252049 0.851945 0.264519 -0.036328 -0.370806 -0.236268 0.006881 0.652936 0.836557 1.101234 0.731894 0.021064 -0.080387 -0.164092 0.226247 -0.064460 -0.627628 -0.105929 -0.064988 -0.016476 0.251707 -0.123207 -0.456818 0.089192 -0.061138 -0.619716 -0.188957 0.166643 0.899547 0.053376 -0.363179 -0.104109 0.216061 -0.260003 -0.095244 -0.093388 0.184269 0.545174 0.004808 0.079746 -0.057964 0.443333 -0.242349 -0.470939 -0.273169 0.013557 0.866072 -0.145404 0.091851 0.333235 0.259918 -0.006176 -0.068840 0.360941 -0.099619 1.301396 -0.037602 0.344159 -0.452601 -0.183146 0.074566 -0.155922 -0.038865 0.065308 -0.236369 -0.260277 0.168177 0.110691 -0.015549 0.171571 -0.224963 -0.217588 0.449550 -0.164982 -0.055342 -0.119646 -0.353351 -0.586971 0.246782 -0.061736 -0.192377 0.316175 0.049681 0.033969 -0.428864 -0.705881 -0.362421 0.057753 -0.091979 0.316484 0.034407 -0.378373 -0.322042 0.110208 0.193127 -0.376500 0.080525 -0.141332 -0.753661 0.629901 0.657926 -0.062294 0.106909 -1.132264 1.031294 1.620591 -1.355808 0.212471 -0.162959 0.092972</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-210.85542891</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-210.84380587</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-210.84961739</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2663</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4901613E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="3.1069"
                        xFract="0.24862385"
                        y3="0.88071"
                        yFract="0.09359261"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.90742"
                        xFract="0.25511369"
                        y3="7.90853"
                        yFract="0.84043549"
                        z3="6.96924"
                        zFract="0.21844144"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.94854"
                        xFract="0.2486246"
                        y3="5.58573"
                        yFract="0.59359271"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.11149"
                        xFract="0.51466575"
                        y3="7.55496"
                        yFract="0.80286178"
                        z3="7.81515"
                        zFract="0.24495535"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.67606"
                        xFract="0.57939445"
                        y3="5.03555"
                        yFract="0.53512535"
                        z3="7.79904"
                        zFract="0.24445041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.21396"
                        xFract="0.50452889"
                        y3="6.57495"
                        yFract="0.69871661"
                        z3="10.09425"
                        zFract="0.31639068"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.96101"
                        xFract="0.25358759"
                        y3="6.76737"
                        yFract="0.71916499"
                        z3="9.04807"
                        zFract="0.28359957"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.42988"
                        xFract="0.50964654"
                        y3="9.22869"
                        yFract="0.98072822"
                        z3="10.15675"
                        zFract="0.31834965"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.58228"
                        xFract="0.22075645"
                        y3="9.13919"
                        yFract="0.9712171"
                        z3="9.18878"
                        zFract="0.28800994"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="7.1325"
                        xFract="0.26288206"
                        y3="5.64333"
                        yFract="0.59971383"
                        z3="11.3257"
                        zFract="0.35498882"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="4.50822"
                        xFract="-0.01177387"
                        y3="5.65991"
                        yFract="0.60147578"
                        z3="10.94322"
                        zFract="0.3430005"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="15.09796"
                        xFract="0.95406364"
                        y3="7.26893"
                        yFract="0.77246552"
                        z3="8.71775"
                        zFract="0.27324614"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.75026"
                        xFract="0.22171184"
                        y3="8.10894"
                        yFract="0.86173296"
                        z3="11.34958"
                        zFract="0.3557373"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="12.25266"
                        xFract="0.8715529"
                        y3="4.7547"
                        yFract="0.50527957"
                        z3="12.76578"
                        zFract="0.40012619"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.65656"
                        xFract="0.59149536"
                        y3="4.86933"
                        yFract="0.51746124"
                        z3="12.07825"
                        zFract="0.37857648"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="14.58318"
                        xFract="0.86634845"
                        y3="7.67021"
                        yFract="0.81510934"
                        z3="12.69669"
                        zFract="0.39796065"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="12.28773"
                        xFract="0.67373281"
                        y3="7.12452"
                        yFract="0.75711914"
                        z3="12.26542"
                        zFract="0.38444308"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="15.85925"
                        xFract="0.9622146"
                        y3="8.10544"
                        yFract="0.86136101"
                        z3="10.69532"
                        zFract="0.33523041"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="13.67139"
                        xFract="0.91529106"
                        y3="5.97781"
                        yFract="0.63525885"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.83386"
                        xFract="0.94364032"
                        y3="4.61859"
                        yFract="0.49081523"
                        z3="8.99165"
                        zFract="0.28183116"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.90894"
                        xFract="0.24862417"
                        y3="6.76198"
                        yFract="0.7185922"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="9.82976"
                        xFract="0.58195795"
                        y3="5.19364"
                        yFract="0.5519255"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="7.36281"
                        xFract="0.29573897"
                        y3="5.53892"
                        yFract="0.58861823"
                        z3="6.84922"
                        zFract="0.21467958"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="12.71098"
                        xFract="0.58195705"
                        y3="8.72241"
                        yFract="0.9269261"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="12.71098"
                        xFract="0.91529045"
                        y3="4.80156"
                        yFract="0.51025936"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="9.82976"
                        xFract="0.24862455"
                        y3="9.11449"
                        yFract="0.96859225"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="10.79017"
                        xFract="0.58195771"
                        y3="6.3699"
                        yFract="0.67692605"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="11.75058"
                        xFract="0.58195833"
                        y3="7.54615"
                        yFract="0.80192555"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="15.59221"
                        xFract="0.91529144"
                        y3="8.33032"
                        yFract="0.8852589"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="14.6318"
                        xFract="0.91529083"
                        y3="7.15407"
                        yFract="0.7602594"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.86935"
                        xFract="0.24862394"
                        y3="7.93824"
                        yFract="0.84359275"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.82017"
                        xFract="0.23707183"
                        y3="0.66542"
                        yFract="0.07071385"
                        z3="7.00887"
                        zFract="0.21968359"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="11.96449"
                        xFract="0.96342375"
                        y3="3.32113"
                        yFract="0.35293481"
                        z3="10.86531"
                        zFract="0.34055851"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.82976"
                        xFract="0.91529135"
                        y3="1.27279"
                        yFract="0.13525875"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.88784"
                        xFract="0.91726867"
                        y3="0.09592"
                        yFract="0.01019337"
                        z3="8.71001"
                        zFract="0.27300354"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="4.06731"
                        xFract="0.24862446"
                        y3="2.05696"
                        yFract="0.2185921"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.98813"
                        xFract="0.58195824"
                        y3="0.48862"
                        yFract="0.0519254"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="6.24864"
                        xFract="0.58348837"
                        y3="0.78968"
                        yFract="0.08391889"
                        z3="12.11301"
                        zFract="0.37966599"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.86935"
                        xFract="0.58195734"
                        y3="4.01739"
                        yFract="0.42692601"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.86935"
                        xFract="0.91529074"
                        y3="0.09654"
                        yFract="0.01025926"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.98813"
                        xFract="0.24862484"
                        y3="4.40947"
                        yFract="0.46859215"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.94854"
                        xFract="0.581958"
                        y3="1.66488"
                        yFract="0.17692596"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.90894"
                        xFract="0.58195757"
                        y3="2.84113"
                        yFract="0.30192545"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.79017"
                        xFract="0.91529111"
                        y3="2.44905"
                        yFract="0.26025931"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.99398"
                        xFract="0.59706504"
                        y3="2.76758"
                        yFract="0.29410933"
                        z3="11.90014"
                        zFract="0.37299387"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="5.02772"
                        xFract="0.24862422"
                        y3="3.23322"
                        yFract="0.34359266"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.63035"
                        xFract="0.88683992"
                        y3="0.13848"
                        yFract="0.0147162"
                        z3="12.61802"
                        zFract="0.39549485"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="5.15151"
                        xFract="0.26580597"
                        y3="3.18273"
                        yFract="0.33822711"
                        z3="11.40705"
                        zFract="0.35753862"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.60905"
                        xFract="0.88787564"
                        y3="2.5497"
                        yFract="0.27095533"
                        z3="8.71013"
                        zFract="0.2730073"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.98124"
                        xFract="0.94565249"
                        y3="1.10119"
                        yFract="0.1170229"
                        z3="10.72164"
                        zFract="0.33605537"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.77599"
                        xFract="0.21458782"
                        y3="0.87578"
                        yFract="0.0930687"
                        z3="11.30533"
                        zFract="0.35435035"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="6.29047"
                        xFract="0.30168302"
                        y3="4.15566"
                        yFract="0.44161989"
                        z3="9.36733"
                        zFract="0.29360635"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.78373"
                        xFract="0.55483203"
                        y3="4.23159"
                        yFract="0.44968893"
                        z3="9.96424"
                        zFract="0.31231569"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="11.75058"
                        xFract="0.91529173"
                        y3="3.6253"
                        yFract="0.3852588"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="4.17331"
                        xFract="0.25972945"
                        y3="2.05616"
                        yFract="0.21850708"
                        z3="9.37169"
                        zFract="0.29374301"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="6.72914"
                        xFract="0.54463114"
                        y3="1.83523"
                        yFract="0.19502896"
                        z3="10.0276"
                        zFract="0.31430162"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="6.65275"
                        xFract="0.64570803"
                        y3="0.55275"
                        yFract="0.05874046"
                        z3="7.80827"
                        zFract="0.24473971"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="7.96526"
                        xFract="0.59186339"
                        y3="2.79359"
                        yFract="0.2968734"
                        z3="7.94892"
                        zFract="0.2491482"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="5.56978"
                        xFract="0.33204282"
                        y3="2.91589"
                        yFract="0.30987016"
                        z3="7.08573"
                        zFract="0.22209267"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="10.60331"
                        xFract="0.88717426"
                        y3="2.55092"
                        yFract="0.27108498"
                        z3="12.63267"
                        zFract="0.39595403"/>
                  <atom elementType="O"
                        id="a61"
                        x3="12.1248"
                        xFract="0.64485151"
                        y3="7.26469"
                        yFract="0.77201494"
                        z3="10.31437"
                        zFract="0.32329004"/>
                  <atom elementType="O"
                        id="a62"
                        x3="8.38915"
                        xFract="0.33195771"
                        y3="6.3699"
                        yFract="0.67692605"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="O"
                        id="a63"
                        x3="13.28907"
                        xFract="0.8600501"
                        y3="6.15934"
                        yFract="0.65454995"
                        z3="8.24686"
                        zFract="0.25848672"/>
                  <atom elementType="O"
                        id="a64"
                        x3="3.65389"
                        xFract="0.1746631"
                        y3="2.4206"
                        yFract="0.25723594"
                        z3="6.48883"
                        zFract="0.20338364"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a62" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a61" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a61" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a63" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a60" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a61" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a63" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a62" order="S"/>
                  <bond atomRefs2="a22 a62" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a31 a62" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a55" order="S"/>
                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
               </bondArray>
               <formula concise="Cu60O4">
                  <atomArray count="60 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3876.7575999999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.4O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64/rA:64CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO3O4O3O3/rB:;;s2;;s4;s2s6;;s2s4;s7;s10;;s6s9;;s6s14;;s14s16;s12s16;;;;;s5s7s21;;;;s4;;s12;;;;s14s20;;;;;;s5s23;;;;;;s15s38;;s38;s11;s33;s35s47s49;;s10s48;s5s10s15s45s52;;s48s51;s38s45s48s52s55;s35s42s56;s52s53s56s57;s42s58;s15s33s50;s6s8s17;s3s21s22s31;s12s19s20;s32s36s59;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
