<?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">2020-01-20T15:30:53.000+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="1.28529382"
                        xFract="0.16675086"
                        y3="1.3017021"
                        yFract="0.16887963"
                        z3="5.4889706"
                        zFract="0.27444853"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.23765857"
                        xFract="0.16057078"
                        y3="3.84725651"
                        yFract="0.4991336"
                        z3="5.4329746"
                        zFract="0.27164873"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.25335349"
                        xFract="0.162607"
                        y3="6.38965131"
                        yFract="0.82897765"
                        z3="5.4775692"
                        zFract="0.27387846"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.81994992"
                        xFract="0.49559091"
                        y3="1.28762029"
                        yFract="0.16705269"
                        z3="5.4643026"
                        zFract="0.27321513"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.80283614"
                        xFract="0.49337061"
                        y3="3.84336196"
                        yFract="0.49862833"
                        z3="5.4019402"
                        zFract="0.27009701"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.80401359"
                        xFract="0.49352337"
                        y3="6.41961658"
                        yFract="0.83286527"
                        z3="5.4540818"
                        zFract="0.27270409"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40493663"
                        xFract="0.83096073"
                        y3="1.27523998"
                        yFract="0.1654465"
                        z3="5.4408974"
                        zFract="0.27204487"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.37283898"
                        xFract="0.82679646"
                        y3="3.85794571"
                        yFract="0.50052039"
                        z3="5.4618768"
                        zFract="0.27309384"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3843856"
                        xFract="0.82829449"
                        y3="6.43050865"
                        yFract="0.83427838"
                        z3="5.4539702"
                        zFract="0.27269851"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.69410759"
                        xFract="0.9982146"
                        y3="7.70420783"
                        yFract="0.99952498"
                        z3="7.220136"
                        zFract="0.3610068"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.62399427"
                        xFract="0.98911827"
                        y3="2.54767045"
                        yFract="0.3305285"
                        z3="7.2042538"
                        zFract="0.36021269"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.58499553"
                        xFract="0.98405867"
                        y3="5.14369884"
                        yFract="0.66733084"
                        z3="7.2346198"
                        zFract="0.36173099"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.54961083"
                        xFract="0.33078024"
                        y3="7.69670768"
                        yFract="0.99855193"
                        z3="7.2073124"
                        zFract="0.36036562"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.54064311"
                        xFract="0.32961679"
                        y3="2.60140548"
                        yFract="0.33749995"
                        z3="7.329391"
                        zFract="0.36646955"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.54340615"
                        xFract="0.32997526"
                        y3="5.08704724"
                        yFract="0.659981"
                        z3="7.2386422"
                        zFract="0.36193211"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.11955779"
                        xFract="0.66419884"
                        y3="0.00700206"
                        yFract="0.00090843"
                        z3="7.2198302"
                        zFract="0.36099151"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.09832392"
                        xFract="0.66144401"
                        y3="2.55958713"
                        yFract="0.33207454"
                        z3="7.175917"
                        zFract="0.35879585"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.04836645"
                        xFract="0.65496265"
                        y3="5.15882384"
                        yFract="0.66929312"
                        z3="7.1963168"
                        zFract="0.35981584"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.36191913"
                        xFract="0.30642958"
                        y3="3.85242749"
                        yFract="0.49980447"
                        z3="8.983919"
                        zFract="0.44919595"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.5065821"
                        xFract="0.45493534"
                        y3="3.79416664"
                        yFract="0.49224585"
                        z3="9.999965"
                        zFract="0.49999825"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.09075103"
                        xFract="0.53072398"
                        y3="5.20555634"
                        yFract="0.67535608"
                        z3="10.2163416"
                        zFract="0.51081708"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.10978801"
                        xFract="0.40345625"
                        y3="3.43825215"
                        yFract="0.44607038"
                        z3="10.95164"
                        zFract="0.547582"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.34931281"
                        xFract="0.56426915"
                        y3="3.14248757"
                        yFract="0.40769861"
                        z3="9.6213152"
                        zFract="0.48106576"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.04233504"
                        xFract="0.65418015"
                        y3="5.40517651"
                        yFract="0.70125431"
                        z3="9.630146"
                        zFract="0.4815073"/>
                  <atom elementType="O"
                        id="a43"
                        x3="1.22920551"
                        xFract="0.1594741"
                        y3="4.199476"
                        yFract="0.54482969"
                        z3="9.3879698"
                        zFract="0.46939849"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.57157031"
                        xFract="0.46336675"
                        y3="6.04003585"
                        yFract="0.7836194"
                        z3="10.9319602"
                        zFract="0.54659801"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu36O2">
                  <atomArray count="3 3 36 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2355.6869</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H3O2.36Cu/c4-2-1-3-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H,1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,39,37,44,43;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:2.3,3.2,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCCC3HHHO1O1/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;s27;s25s26;s26s27s28s29;s21s24;s19s20s22s23;s20s21s23s24s31s32;s22s25;s22s23s25s26s29s32s34;s23s24s26s27s30s33s35;s32s33;s37;s38;s38;s38;s39;s37;s39;/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">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0170</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">423.0000</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 3 3 2</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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                  <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="1.30084"
                        xFract="0.16876778"
                        y3="1.29908"
                        yFract="0.16853944"
                        z3="5.45557"
                        zFract="0.2727785"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.2850"
                        xFract="0.16671274"
                        y3="3.85766"
                        yFract="0.50048332"
                        z3="5.42445"
                        zFract="0.2712225"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.29244"
                        xFract="0.16767799"
                        y3="6.39713"
                        yFract="0.82994792"
                        z3="5.46643"
                        zFract="0.2733215"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.8405"
                        xFract="0.49825703"
                        y3="1.30372"
                        yFract="0.16914143"
                        z3="5.45167"
                        zFract="0.2725835"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.86793"
                        xFract="0.50181573"
                        y3="3.85511"
                        yFract="0.50015249"
                        z3="5.4125"
                        zFract="0.270625"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.85913"
                        xFract="0.50067404"
                        y3="6.42817"
                        yFract="0.83397497"
                        z3="5.44312"
                        zFract="0.272156"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.41754"
                        xFract="0.83259586"
                        y3="1.27155"
                        yFract="0.16496777"
                        z3="5.42803"
                        zFract="0.2714015"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.45155"
                        xFract="0.83700823"
                        y3="3.86208"
                        yFract="0.50105676"
                        z3="5.4550"
                        zFract="0.27275"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.45376"
                        xFract="0.83729495"
                        y3="6.40352"
                        yFract="0.83077694"
                        z3="5.45815"
                        zFract="0.2729075"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.71313"
                        xFract="1.00068252"
                        y3="7.69164"
                        yFract="0.99789446"
                        z3="7.19611"
                        zFract="0.3598055"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.68484"
                        xFract="0.99701225"
                        y3="2.51229"
                        yFract="0.32593833"
                        z3="7.18009"
                        zFract="0.3590045"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.72584"
                        xFract="1.00233148"
                        y3="5.11336"
                        yFract="0.66339475"
                        z3="7.31881"
                        zFract="0.3659405"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.57239"
                        xFract="0.33373555"
                        y3="7.73355"
                        yFract="1.00333176"
                        z3="7.18933"
                        zFract="0.3594665"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.57075"
                        xFract="0.33352278"
                        y3="2.62521"
                        yFract="0.34058829"
                        z3="7.29887"
                        zFract="0.3649435"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.66186"
                        xFract="0.34534317"
                        y3="5.13571"
                        yFract="0.66629439"
                        z3="7.20801"
                        zFract="0.3604005"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.13933"
                        xFract="0.66676404"
                        y3="0.00348"
                        yFract="0.00045149"
                        z3="7.19152"
                        zFract="0.359576"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.15868"
                        xFract="0.66927446"
                        y3="2.56595"
                        yFract="0.33290004"
                        z3="7.16899"
                        zFract="0.3584495"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.17818"
                        xFract="0.67180434"
                        y3="5.14916"
                        yFract="0.66803936"
                        z3="7.1937"
                        zFract="0.359685"/>
                  <atom elementType="C"
                        id="a37"
                        x3="2.31402"
                        xFract="0.30021526"
                        y3="3.88692"
                        yFract="0.50427944"
                        z3="8.8744"
                        zFract="0.44372"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.38098"
                        xFract="0.43864003"
                        y3="3.7859"
                        yFract="0.49117336"
                        z3="9.97896"
                        zFract="0.498948"/>
                  <atom elementType="C"
                        id="a39"
                        x3="4.02923"
                        xFract="0.52274239"
                        y3="5.15913"
                        yFract="0.66933284"
                        z3="10.17577"
                        zFract="0.5087885"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.91206"
                        xFract="0.3778035"
                        y3="3.47801"
                        yFract="0.45122847"
                        z3="10.92557"
                        zFract="0.5462785"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.16291"
                        xFract="0.54008571"
                        y3="3.0755"
                        yFract="0.39900781"
                        z3="9.66474"
                        zFract="0.483237"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.99919"
                        xFract="0.64858262"
                        y3="5.30762"
                        yFract="0.68859757"
                        z3="9.61748"
                        zFract="0.480874"/>
                  <atom elementType="O"
                        id="a43"
                        x3="1.19309"
                        xFract="0.15478856"
                        y3="4.39002"
                        yFract="0.5695504"
                        z3="9.17973"
                        zFract="0.4589865"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.54425"
                        xFract="0.45982228"
                        y3="6.05001"
                        yFract="0.78491342"
                        z3="10.84547"
                        zFract="0.5422735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" 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 a12" order="S"/>
                  <bond atomRefs2="a2 a14" 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 a6" order="S"/>
                  <bond atomRefs2="a5 a8" 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 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu36O2">
                  <atomArray count="3 3 36 2" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2355.6869</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H3O2.36Cu/c4-2-1-3-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2H,1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,39,37,44,43;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:2.3,3.2,4.1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCCC3HHHO1O1/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;s27;s25s26;s26s27s28s29;s21s24;s19s20s22s23;s20s21s23s24s31s32;s22s25;s22s23s25s26s29s32s34;s23s24s26s27s30s33s35;s32s33;s37;s38;s38;s38;s39;s37;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
