<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2020-01-19T22:47:17.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.707869219</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707869219</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.2846449"
                        xFract="0.16666667"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.85393461"
                        xFract="0.5000"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.42322432"
                        xFract="0.83333333"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="1.8167622"
                        zFract="0.09083811"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56928971"
                        xFract="0.33333333"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13857951"
                        xFract="0.66666667"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="3.6335244"
                        zFract="0.18167622"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.28668309"
                        xFract="0.1669311"
                        y3="1.28989719"
                        yFract="0.16734809"
                        z3="5.417966"
                        zFract="0.2708983"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.31882937"
                        xFract="0.17110168"
                        y3="3.8570314"
                        yFract="0.50040177"
                        z3="5.471887"
                        zFract="0.27359435"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.30745949"
                        xFract="0.16962658"
                        y3="6.38997103"
                        yFract="0.82901913"
                        z3="5.443372"
                        zFract="0.2721686"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85135687"
                        xFract="0.49966557"
                        y3="1.29311145"
                        yFract="0.1677651"
                        z3="5.445567"
                        zFract="0.27227835"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.8512774"
                        xFract="0.49965526"
                        y3="3.8676419"
                        yFract="0.50177835"
                        z3="5.48853"
                        zFract="0.2744265"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.86089574"
                        xFract="0.50090312"
                        y3="6.37520592"
                        yFract="0.82710354"
                        z3="5.455766"
                        zFract="0.2727883"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.39239393"
                        xFract="0.82933347"
                        y3="1.2966832"
                        yFract="0.16822849"
                        z3="5.4414368"
                        zFract="0.27207184"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.39321874"
                        xFract="0.82944048"
                        y3="3.86120375"
                        yFract="0.50094308"
                        z3="5.4501186"
                        zFract="0.27250593"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.44123476"
                        xFract="0.83566996"
                        y3="6.42242748"
                        yFract="0.83322995"
                        z3="5.4070788"
                        zFract="0.27035394"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.021834"
                        xFract="0.00283269"
                        y3="0.01891573"
                        yFract="0.00245408"
                        z3="7.160275"
                        zFract="0.35801375"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.66751251"
                        xFract="0.99476422"
                        y3="2.56485915"
                        yFract="0.33275852"
                        z3="7.1576492"
                        zFract="0.35788246"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.02918168"
                        xFract="0.00378596"
                        y3="5.13978787"
                        yFract="0.66682344"
                        z3="7.1860886"
                        zFract="0.35930443"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56773789"
                        xFract="0.333132"
                        y3="7.67327214"
                        yFract="0.99551146"
                        z3="7.1522836"
                        zFract="0.35761418"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.46541407"
                        xFract="0.31985676"
                        y3="2.46052228"
                        yFract="0.31922211"
                        z3="7.2482046"
                        zFract="0.36241023"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.56818626"
                        xFract="0.33319017"
                        y3="5.18870062"
                        yFract="0.67316926"
                        z3="7.3962094"
                        zFract="0.36981047"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14700898"
                        xFract="0.66776029"
                        y3="7.69971846"
                        yFract="0.99894254"
                        z3="7.1592488"
                        zFract="0.35796244"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.14913327"
                        xFract="0.66803589"
                        y3="2.54067749"
                        yFract="0.32962125"
                        z3="7.28155"
                        zFract="0.3640775"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.26506718"
                        xFract="0.68307687"
                        y3="5.20862168"
                        yFract="0.67575377"
                        z3="7.3030376"
                        zFract="0.36515188"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.45032792"
                        xFract="0.31789952"
                        y3="4.64549732"
                        yFract="0.6026954"
                        z3="9.4665696"
                        zFract="0.47332848"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.62847126"
                        xFract="0.47074894"
                        y3="3.88790766"
                        yFract="0.50440758"
                        z3="9.4532444"
                        zFract="0.47266222"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.90999509"
                        xFract="0.63701069"
                        y3="4.40308129"
                        yFract="0.57124494"
                        z3="10.067233"
                        zFract="0.50336165"/>
                  <atom elementType="C"
                        id="a40"
                        x3="5.50864186"
                        xFract="0.71467765"
                        y3="5.56911194"
                        yFract="0.72252289"
                        z3="9.2689194"
                        zFract="0.46344597"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.42789957"
                        xFract="0.31498972"
                        y3="5.53061969"
                        yFract="0.717529"
                        z3="10.10358"
                        zFract="0.505179"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.50546371"
                        xFract="0.19531516"
                        y3="4.10032721"
                        yFract="0.53196637"
                        z3="9.3612252"
                        zFract="0.46806126"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.62079043"
                        xFract="0.72922753"
                        y3="3.56267697"
                        yFract="0.46221295"
                        z3="10.0930946"
                        zFract="0.50465473"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.70727959"
                        xFract="0.61071088"
                        y3="4.7184836"
                        yFract="0.61216446"
                        z3="11.1077308"
                        zFract="0.55538654"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.5656185"
                        xFract="0.8518072"
                        y3="5.71504773"
                        yFract="0.74145624"
                        z3="9.5394622"
                        zFract="0.47697311"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.97593352"
                        xFract="0.64556538"
                        y3="6.50653544"
                        yFract="0.84414191"
                        z3="9.4957996"
                        zFract="0.47478998"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.71696755"
                        xFract="0.48223023"
                        y3="2.73028976"
                        yFract="0.35422108"
                        z3="8.8326494"
                        zFract="0.44163247"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
               </bondArray>
               <formula concise="C4H6Cu36O">
                  <atomArray count="4 6 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6O.36Cu/c1-3-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-3H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,37,39,38,47;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/CRV:1.3,2.3,4.3,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3CCHHHHHHO3/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s19;s25s26;s20s21;s21s24;s19s20s22s23;s20s21s23s24s30s31;s24s27s31;s22s23s25s26s29s32;s23s24s26s27s34s35;s33;s37;s38;s36s39;s37;s37;s39;s39;s40;s40;s32s35s38;/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-02</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">424.0000</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="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 4 6 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.707869219 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 7.707869219 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.000000000</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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                        xFract="0.83333277"
                        y3="6.42322"
                        yFract="0.83333277"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.28668"
                        xFract="0.1669307"
                        y3="1.2899"
                        yFract="0.16734845"
                        z3="5.41797"
                        zFract="0.2708985"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.31883"
                        xFract="0.17110176"
                        y3="3.85703"
                        yFract="0.50040159"
                        z3="5.47189"
                        zFract="0.2735945"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.30746"
                        xFract="0.16962665"
                        y3="6.38997"
                        yFract="0.829019"
                        z3="5.44337"
                        zFract="0.2721685"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85136"
                        xFract="0.49966598"
                        y3="1.29311"
                        yFract="0.16776491"
                        z3="5.44557"
                        zFract="0.2722785"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.85128"
                        xFract="0.4996556"
                        y3="3.86764"
                        yFract="0.5017781"
                        z3="5.48853"
                        zFract="0.2744265"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.8609"
                        xFract="0.50090367"
                        y3="6.37521"
                        yFract="0.82710407"
                        z3="5.45577"
                        zFract="0.2727885"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.39239"
                        xFract="0.82933296"
                        y3="1.29668"
                        yFract="0.16822807"
                        z3="5.44144"
                        zFract="0.272072"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.39322"
                        xFract="0.82944064"
                        y3="3.8612"
                        yFract="0.50094259"
                        z3="5.45012"
                        zFract="0.272506"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.44123"
                        xFract="0.83566934"
                        y3="6.42243"
                        yFract="0.83323028"
                        z3="5.40708"
                        zFract="0.270354"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.02183"
                        xFract="0.00283217"
                        y3="0.01892"
                        yFract="0.00245463"
                        z3="7.16028"
                        zFract="0.358014"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.66751"
                        xFract="0.99476389"
                        y3="2.56486"
                        yFract="0.33275863"
                        z3="7.15765"
                        zFract="0.3578825"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.02918"
                        xFract="0.00378574"
                        y3="5.13979"
                        yFract="0.66682372"
                        z3="7.18609"
                        zFract="0.3593045"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56774"
                        xFract="0.33313227"
                        y3="7.67327"
                        yFract="0.99551118"
                        z3="7.15228"
                        zFract="0.357614"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.46541"
                        xFract="0.31985623"
                        y3="2.46052"
                        yFract="0.31922181"
                        z3="7.2482"
                        zFract="0.36241"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.56819"
                        xFract="0.33319066"
                        y3="5.1887"
                        yFract="0.67316918"
                        z3="7.39621"
                        zFract="0.3698105"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14701"
                        xFract="0.66776042"
                        y3="7.69972"
                        yFract="0.99894274"
                        z3="7.15925"
                        zFract="0.3579625"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.14913"
                        xFract="0.66803547"
                        y3="2.54068"
                        yFract="0.32962158"
                        z3="7.28155"
                        zFract="0.3640775"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.26507"
                        xFract="0.68307724"
                        y3="5.20862"
                        yFract="0.67575355"
                        z3="7.30304"
                        zFract="0.365152"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.45033"
                        xFract="0.31789979"
                        y3="4.6455"
                        yFract="0.60269575"
                        z3="9.46657"
                        zFract="0.4733285"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.62847"
                        xFract="0.47074878"
                        y3="3.88791"
                        yFract="0.50440788"
                        z3="9.45324"
                        zFract="0.472662"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.9100"
                        xFract="0.63701133"
                        y3="4.40308"
                        yFract="0.57124477"
                        z3="10.06723"
                        zFract="0.5033615"/>
                  <atom elementType="C"
                        id="a40"
                        x3="5.50864"
                        xFract="0.71467741"
                        y3="5.56911"
                        yFract="0.72252264"
                        z3="9.26892"
                        zFract="0.463446"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.4279"
                        xFract="0.31498978"
                        y3="5.53062"
                        yFract="0.71752904"
                        z3="10.10358"
                        zFract="0.505179"/>
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                        id="a42"
                        x3="1.50546"
                        xFract="0.19531468"
                        y3="4.10033"
                        yFract="0.53196673"
                        z3="9.36123"
                        zFract="0.4680615"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.62079"
                        xFract="0.72922747"
                        y3="3.56268"
                        yFract="0.46221334"
                        z3="10.09309"
                        zFract="0.5046545"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.70728"
                        xFract="0.61071093"
                        y3="4.71848"
                        yFract="0.61216399"
                        z3="11.10773"
                        zFract="0.5553865"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.56562"
                        xFract="0.85180739"
                        y3="5.71505"
                        yFract="0.74145653"
                        z3="9.53946"
                        zFract="0.476973"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.97593"
                        xFract="0.64556492"
                        y3="6.50654"
                        yFract="0.8441425"
                        z3="9.4958"
                        zFract="0.47479"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.71697"
                        xFract="0.48223055"
                        y3="2.73029"
                        yFract="0.35422111"
                        z3="8.83265"
                        zFract="0.4416325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
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                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
               </bondArray>
               <formula concise="C4H6Cu36O">
                  <atomArray count="4 6 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6O.36Cu/c1-3-4(2)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-3H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,37,39,38,47;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/CRV:1.3,2.3,4.3,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC3CCHHHHHHO3/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s19;s25s26;s20s21;s21s24;s19s20s22s23;s20s21s23s24s30s31;s24s27s31;s22s23s25s26s29s32;s23s24s26s27s34s35;s33;s37;s38;s36s39;s37;s37;s39;s39;s40;s40;s32s35s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
