<?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">2020-01-19T02:41:15.000+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="1.28211178"
                        xFract="0.16633803"
                        y3="1.28865877"
                        yFract="0.16718742"
                        z3="5.4498596"
                        zFract="0.27249298"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.27635924"
                        xFract="0.16559171"
                        y3="3.85255436"
                        yFract="0.49982093"
                        z3="5.4433266"
                        zFract="0.27216633"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.28428818"
                        xFract="0.16662039"
                        y3="6.40843786"
                        yFract="0.83141497"
                        z3="5.4541358"
                        zFract="0.27270679"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85344639"
                        xFract="0.49993666"
                        y3="1.28694808"
                        yFract="0.16696548"
                        z3="5.4427018"
                        zFract="0.27213509"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.84285609"
                        xFract="0.4985627"
                        y3="3.84891756"
                        yFract="0.4993491"
                        z3="5.3538654"
                        zFract="0.26769327"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.85287848"
                        xFract="0.49986298"
                        y3="6.4045591"
                        yFract="0.83091175"
                        z3="5.4455992"
                        zFract="0.27227996"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40158194"
                        xFract="0.8305255"
                        y3="1.29179117"
                        yFract="0.16759381"
                        z3="5.4594512"
                        zFract="0.27297256"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.38908509"
                        xFract="0.82890419"
                        y3="3.8532362"
                        yFract="0.49990939"
                        z3="5.4532564"
                        zFract="0.27266282"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.39651764"
                        xFract="0.82986847"
                        y3="6.40271777"
                        yFract="0.83067286"
                        z3="5.4632904"
                        zFract="0.27316452"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00236909"
                        xFract="0.00030736"
                        y3="7.70643517"
                        yFract="0.99981395"
                        z3="7.1943612"
                        zFract="0.35971806"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.67925907"
                        xFract="0.99628819"
                        y3="2.5658285"
                        yFract="0.33288428"
                        z3="7.1827776"
                        zFract="0.35913888"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.67495238"
                        xFract="0.99572945"
                        y3="5.14152306"
                        yFract="0.66704856"
                        z3="7.1894196"
                        zFract="0.35947098"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56552519"
                        xFract="0.33284493"
                        y3="7.69407314"
                        yFract="0.99821013"
                        z3="7.1782038"
                        zFract="0.35891019"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.54944881"
                        xFract="0.33075922"
                        y3="2.55859273"
                        yFract="0.33194553"
                        z3="7.2282506"
                        zFract="0.36141253"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.54708234"
                        xFract="0.3304522"
                        y3="5.12329765"
                        yFract="0.66468404"
                        z3="7.2508886"
                        zFract="0.36254443"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14272904"
                        xFract="0.66720502"
                        y3="7.69107416"
                        yFract="0.99782105"
                        z3="7.194199"
                        zFract="0.35970995"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.10186322"
                        xFract="0.66190319"
                        y3="2.56110511"
                        yFract="0.33227148"
                        z3="7.2869326"
                        zFract="0.36434663"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.09531847"
                        xFract="0.66105409"
                        y3="5.11957691"
                        yFract="0.66420132"
                        z3="7.3123448"
                        zFract="0.36561724"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.81226941"
                        xFract="0.49459446"
                        y3="3.83644306"
                        yFract="0.49773069"
                        z3="8.1620118"
                        zFract="0.40810059"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.58480364"
                        xFract="0.46508361"
                        y3="3.71298312"
                        yFract="0.4817133"
                        z3="9.6067248"
                        zFract="0.48033624"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.11234047"
                        xFract="0.4037874"
                        y3="4.70188971"
                        yFract="0.61001161"
                        z3="10.4145602"
                        zFract="0.52072801"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6344091"
                        xFract="0.4715193"
                        y3="2.41158594"
                        yFract="0.31287323"
                        z3="11.0433984"
                        zFract="0.55216992"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.90946111"
                        xFract="0.37746633"
                        y3="4.52525811"
                        yFract="0.58709586"
                        z3="11.4766156"
                        zFract="0.57383078"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.90441299"
                        xFract="0.3768114"
                        y3="5.68746843"
                        yFract="0.73787817"
                        z3="10.0072374"
                        zFract="0.50036187"/>
                  <atom elementType="O"
                        id="a43"
                        x3="3.85384867"
                        xFract="0.49998885"
                        y3="2.4452378"
                        yFract="0.31723914"
                        z3="10.0894666"
                        zFract="0.50447333"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" 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 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu36O">
                  <atomArray count="3 3 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2339.6875</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H3O.36Cu/c1-3(2)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4H,1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,37,38,43;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:1.3,2.1,3.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC5C3C3HHHO/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;s21;s25s26;s26s27s29;s21s24s28;s19s20s22s23;s20s21s23s24s31s32;s24s27s31;s22s23s25s26s29s32;s23s24s26s27s30s33s34s35;s32s33s35s36;s37;s38;;s39;s39;s38s40;/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">417.0000</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 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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                  <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="1.28211"
                        xFract="0.1663378"
                        y3="1.28866"
                        yFract="0.16718758"
                        z3="5.44986"
                        zFract="0.272493"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.27636"
                        xFract="0.16559181"
                        y3="3.85255"
                        yFract="0.49982036"
                        z3="5.44333"
                        zFract="0.2721665"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.28429"
                        xFract="0.16662063"
                        y3="6.40844"
                        yFract="0.83141525"
                        z3="5.45414"
                        zFract="0.272707"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85345"
                        xFract="0.49993713"
                        y3="1.28695"
                        yFract="0.16696573"
                        z3="5.4427"
                        zFract="0.272135"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.84286"
                        xFract="0.49856321"
                        y3="3.84892"
                        yFract="0.49934942"
                        z3="5.35387"
                        zFract="0.2676935"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.85288"
                        xFract="0.49986318"
                        y3="6.40456"
                        yFract="0.83091187"
                        z3="5.4456"
                        zFract="0.27228"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40158"
                        xFract="0.83052525"
                        y3="1.29179"
                        yFract="0.16759366"
                        z3="5.45945"
                        zFract="0.2729725"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.38909"
                        xFract="0.82890483"
                        y3="3.85324"
                        yFract="0.49990988"
                        z3="5.45326"
                        zFract="0.272663"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.39652"
                        xFract="0.82986878"
                        y3="6.40272"
                        yFract="0.83067315"
                        z3="5.46329"
                        zFract="0.2731645"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00237"
                        xFract="0.00030748"
                        y3="7.70644"
                        yFract="0.99981458"
                        z3="7.19436"
                        zFract="0.359718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.67926"
                        xFract="0.99628831"
                        y3="2.56583"
                        yFract="0.33288448"
                        z3="7.18278"
                        zFract="0.359139"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.67495"
                        xFract="0.99572914"
                        y3="5.14152"
                        yFract="0.66704816"
                        z3="7.18942"
                        zFract="0.359471"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56553"
                        xFract="0.33284555"
                        y3="7.69407"
                        yFract="0.99820972"
                        z3="7.1782"
                        zFract="0.35891"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.54945"
                        xFract="0.33075937"
                        y3="2.55859"
                        yFract="0.33194518"
                        z3="7.22825"
                        zFract="0.3614125"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.54708"
                        xFract="0.3304519"
                        y3="5.1233"
                        yFract="0.66468434"
                        z3="7.25089"
                        zFract="0.3625445"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14273"
                        xFract="0.66720515"
                        y3="7.69107"
                        yFract="0.99782051"
                        z3="7.1942"
                        zFract="0.35971"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.10186"
                        xFract="0.66190277"
                        y3="2.56111"
                        yFract="0.33227211"
                        z3="7.28693"
                        zFract="0.3643465"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.09532"
                        xFract="0.66105429"
                        y3="5.11958"
                        yFract="0.66420172"
                        z3="7.31234"
                        zFract="0.365617"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.81227"
                        xFract="0.49459454"
                        y3="3.83644"
                        yFract="0.49773029"
                        z3="8.16201"
                        zFract="0.4081005"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.5848"
                        xFract="0.46508314"
                        y3="3.71298"
                        yFract="0.4817129"
                        z3="9.60672"
                        zFract="0.480336"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.11234"
                        xFract="0.40378734"
                        y3="4.70189"
                        yFract="0.61001165"
                        z3="10.41456"
                        zFract="0.520728"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.63441"
                        xFract="0.47151942"
                        y3="2.41159"
                        yFract="0.31287376"
                        z3="11.0434"
                        zFract="0.55217"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.90946"
                        xFract="0.37746619"
                        y3="4.52526"
                        yFract="0.58709611"
                        z3="11.47662"
                        zFract="0.573831"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.90441"
                        xFract="0.37681101"
                        y3="5.68747"
                        yFract="0.73787837"
                        z3="10.00724"
                        zFract="0.500362"/>
                  <atom elementType="O"
                        id="a43"
                        x3="3.85385"
                        xFract="0.49998902"
                        y3="2.44524"
                        yFract="0.31723943"
                        z3="10.08947"
                        zFract="0.5044735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" 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 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
               </bondArray>
               <formula concise="C3H3Cu36O">
                  <atomArray count="3 3 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2339.6875</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H3O.36Cu/c1-3(2)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4H,1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,37,38,43;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:1.3,2.1,3.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:43CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC5C3C3HHHO/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;s21;s25s26;s26s27s29;s21s24s28;s19s20s22s23;s20s21s23s24s31s32;s24s27s31;s22s23s25s26s29s32;s23s24s26s27s30s33s34s35;s32s33s35s36;s37;s38;;s39;s39;s38s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
