<?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">2021-05-27T03:36:55.000+02:00</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="1.30306747"
                        xFract="0.16905677"
                        y3="1.28089779"
                        yFract="0.16618053"
                        z3="5.4450502"
                        zFract="0.27225251"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.32075773"
                        xFract="0.17135186"
                        y3="3.8632246"
                        yFract="0.50120526"
                        z3="5.4609974"
                        zFract="0.27304987"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.30747892"
                        xFract="0.1696291"
                        y3="6.40733771"
                        yFract="0.83127224"
                        z3="5.4627608"
                        zFract="0.27313804"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.87732136"
                        xFract="0.50303414"
                        y3="1.32704735"
                        yFract="0.17216786"
                        z3="5.4827248"
                        zFract="0.27413624"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.86524768"
                        xFract="0.50146773"
                        y3="3.86091424"
                        yFract="0.50090552"
                        z3="5.4698066"
                        zFract="0.27349033"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.8467713"
                        xFract="0.49907065"
                        y3="6.41924113"
                        yFract="0.83281656"
                        z3="5.4580792"
                        zFract="0.27290396"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.39888542"
                        xFract="0.83017566"
                        y3="1.32905525"
                        yFract="0.17242836"
                        z3="5.4725224"
                        zFract="0.27362612"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.41153079"
                        xFract="0.83181624"
                        y3="3.86598401"
                        yFract="0.50156326"
                        z3="5.4463436"
                        zFract="0.27231718"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.42938145"
                        xFract="0.83413214"
                        y3="6.438421"
                        yFract="0.83530491"
                        z3="5.4409014"
                        zFract="0.27204507"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00069317"
                        xFract="0.00008993"
                        y3="0.01404073"
                        yFract="0.00182161"
                        z3="7.2024244"
                        zFract="0.36012122"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.02413087"
                        xFract="0.00313068"
                        y3="2.57330212"
                        yFract="0.33385389"
                        z3="7.1692834"
                        zFract="0.35846417"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.02444011"
                        xFract="0.0031708"
                        y3="5.14622039"
                        yFract="0.66765798"
                        z3="7.1845784"
                        zFract="0.35922892"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.57888354"
                        xFract="0.33457801"
                        y3="7.6828151"
                        yFract="0.99674954"
                        z3="7.1999788"
                        zFract="0.35999894"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.55890143"
                        xFract="0.33198558"
                        y3="2.54567211"
                        yFract="0.33026924"
                        z3="7.2519882"
                        zFract="0.36259941"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.6255762"
                        xFract="0.3406358"
                        y3="5.08749321"
                        yFract="0.66003886"
                        z3="7.363581"
                        zFract="0.36817905"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14653688"
                        xFract="0.66769904"
                        y3="0.054673"
                        yFract="0.00709314"
                        z3="7.2072104"
                        zFract="0.36036052"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.16239482"
                        xFract="0.66975641"
                        y3="2.73939268"
                        yFract="0.35540207"
                        z3="7.4213046"
                        zFract="0.37106523"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.16703704"
                        xFract="0.67035868"
                        y3="5.24717868"
                        yFract="0.68075606"
                        z3="7.2081422"
                        zFract="0.36040711"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.53828925"
                        xFract="0.71852403"
                        y3="3.30173099"
                        yFract="0.42835846"
                        z3="9.5690958"
                        zFract="0.47845479"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.15033594"
                        xFract="0.53845438"
                        y3="3.31912287"
                        yFract="0.43061484"
                        z3="9.430676"
                        zFract="0.4715338"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.52739467"
                        xFract="0.32789797"
                        y3="5.56191495"
                        yFract="0.72158917"
                        z3="10.1845486"
                        zFract="0.50922743"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.9595902"
                        xFract="0.90292012"
                        y3="1.97785312"
                        yFract="0.2566018"
                        z3="9.6565238"
                        zFract="0.48282619"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.11473144"
                        xFract="0.53383514"
                        y3="1.50318472"
                        yFract="0.19501949"
                        z3="10.0575528"
                        zFract="0.50287764"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.12235027"
                        xFract="0.79429867"
                        y3="4.22640274"
                        yFract="0.5483231"
                        z3="9.5937728"
                        zFract="0.47968864"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.25763157"
                        xFract="0.42263711"
                        y3="6.37129279"
                        yFract="0.82659586"
                        z3="10.219233"
                        zFract="0.51096165"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.64686943"
                        xFract="0.21366079"
                        y3="5.72822942"
                        yFract="0.7431664"
                        z3="9.5567136"
                        zFract="0.47783568"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.35151921"
                        xFract="0.30508032"
                        y3="4.99961418"
                        yFract="0.64863765"
                        z3="11.1030752"
                        zFract="0.55515376"/>
                  <atom elementType="O"
                        id="a46"
                        x3="6.14946601"
                        xFract="0.7978166"
                        y3="2.1853841"
                        yFract="0.28352636"
                        z3="10.1753876"
                        zFract="0.50876938"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.45578432"
                        xFract="0.44834496"
                        y3="2.2099413"
                        yFract="0.28671235"
                        z3="9.8288284"
                        zFract="0.49144142"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" 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 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" 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="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" 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 a33" order="S"/>
                  <bond atomRefs2="a24 a27" 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="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
               </bondArray>
               <formula concise="C3H6Cu36O2">
                  <atomArray count="3 6 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/C2H3O2.CH3.36Cu/c3-1-2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,3-4H;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,38,46,47;39;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:1.3,2.2;1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC2C3HHHHHHOO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s19;s19s20s28;s20s21s29;s21s24;s19s20s22s23s29;s20s21s23s24s30s31s32;s22s25;s23s26s32;s23s24s26s27s33s35;s35;s37;;;;s37;s39;s39;s39;s37s40;s38s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0100</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">426.0000</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>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="v:vdwversion">
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                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
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                        yFract="0.33385361"
                        z3="7.16928"
                        zFract="0.358464"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.02444"
                        xFract="0.00317079"
                        y3="5.14622"
                        yFract="0.66765793"
                        z3="7.18458"
                        zFract="0.359229"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.57888"
                        xFract="0.33457755"
                        y3="7.68282"
                        yFract="0.99675018"
                        z3="7.19998"
                        zFract="0.359999"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.5589"
                        xFract="0.33198539"
                        y3="2.54567"
                        yFract="0.33026897"
                        z3="7.25199"
                        zFract="0.3625995"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.62558"
                        xFract="0.34063629"
                        y3="5.08749"
                        yFract="0.66003844"
                        z3="7.36358"
                        zFract="0.368179"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14654"
                        xFract="0.66769945"
                        y3="0.05467"
                        yFract="0.00709275"
                        z3="7.20721"
                        zFract="0.3603605"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.16239"
                        xFract="0.66975579"
                        y3="2.73939"
                        yFract="0.35540172"
                        z3="7.4213"
                        zFract="0.371065"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.16704"
                        xFract="0.67035906"
                        y3="5.24718"
                        yFract="0.68075623"
                        z3="7.20814"
                        zFract="0.360407"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.53829"
                        xFract="0.71852413"
                        y3="3.30173"
                        yFract="0.42835833"
                        z3="9.5691"
                        zFract="0.478455"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.15034"
                        xFract="0.53845491"
                        y3="3.31912"
                        yFract="0.43061447"
                        z3="9.43068"
                        zFract="0.471534"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.52739"
                        xFract="0.32789736"
                        y3="5.56191"
                        yFract="0.72158853"
                        z3="10.18455"
                        zFract="0.5092275"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.95959"
                        xFract="0.90292009"
                        y3="1.97785"
                        yFract="0.2566014"
                        z3="9.65652"
                        zFract="0.482826"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.11473"
                        xFract="0.53383495"
                        y3="1.50318"
                        yFract="0.19501888"
                        z3="10.05755"
                        zFract="0.5028775"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.12235"
                        xFract="0.79429864"
                        y3="4.2264"
                        yFract="0.54832274"
                        z3="9.59377"
                        zFract="0.4796885"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.25763"
                        xFract="0.42263691"
                        y3="6.37129"
                        yFract="0.8265955"
                        z3="10.21923"
                        zFract="0.5109615"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.64687"
                        xFract="0.21366086"
                        y3="5.72823"
                        yFract="0.74316648"
                        z3="9.55671"
                        zFract="0.4778355"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.35152"
                        xFract="0.30508042"
                        y3="4.99961"
                        yFract="0.64863711"
                        z3="11.10308"
                        zFract="0.555154"/>
                  <atom elementType="O"
                        id="a46"
                        x3="6.14947"
                        xFract="0.79781712"
                        y3="2.18538"
                        yFract="0.28352583"
                        z3="10.17539"
                        zFract="0.5087695"/>
                  <atom elementType="O"
                        id="a47"
                        x3="3.45578"
                        xFract="0.4483444"
                        y3="2.20994"
                        yFract="0.28671218"
                        z3="9.82883"
                        zFract="0.4914415"/>
               </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 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 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" 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="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" 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 a33" order="S"/>
                  <bond atomRefs2="a24 a27" 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="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
               </bondArray>
               <formula concise="C3H6Cu36O2">
                  <atomArray count="3 6 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/C2H3O2.CH3.36Cu/c3-1-2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,3-4H;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,38,46,47;39;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:1.3,2.2;1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCC2C3HHHHHHOO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s19;s19s20s28;s20s21s29;s21s24;s19s20s22s23s29;s20s21s23s24s30s31s32;s22s25;s23s26s32;s23s24s26s27s33s35;s35;s37;;;;s37;s39;s39;s39;s37s40;s38s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
