<?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">2020-01-18T22:42:08.000+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="1.28891282"
                        xFract="0.16722038"
                        y3="1.28330026"
                        yFract="0.16649222"
                        z3="5.4208436"
                        zFract="0.27104218"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28811321"
                        xFract="0.16711664"
                        y3="3.83744763"
                        yFract="0.49786102"
                        z3="5.4222586"
                        zFract="0.27111293"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.28621453"
                        xFract="0.16687031"
                        y3="6.43047504"
                        yFract="0.83427402"
                        z3="5.4206466"
                        zFract="0.27103233"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85623903"
                        xFract="0.50029897"
                        y3="1.31623352"
                        yFract="0.1707649"
                        z3="5.4620708"
                        zFract="0.27310354"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.8561107"
                        xFract="0.50028232"
                        y3="3.83972708"
                        yFract="0.49815675"
                        z3="5.451511"
                        zFract="0.27257555"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.87331188"
                        xFract="0.50251396"
                        y3="6.40452434"
                        yFract="0.83090724"
                        z3="5.4583652"
                        zFract="0.27291826"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40207624"
                        xFract="0.83058963"
                        y3="1.31000833"
                        yFract="0.16995726"
                        z3="5.4574958"
                        zFract="0.27287479"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40681342"
                        xFract="0.83120422"
                        y3="3.85155758"
                        yFract="0.49969161"
                        z3="5.4471138"
                        zFract="0.27235569"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.4047101"
                        xFract="0.83093134"
                        y3="6.40795288"
                        yFract="0.83135205"
                        z3="5.4415234"
                        zFract="0.27207617"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.70084828"
                        xFract="0.99908912"
                        y3="7.69884924"
                        yFract="0.99882977"
                        z3="7.1747254"
                        zFract="0.35873627"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.00884308"
                        xFract="0.00114728"
                        y3="2.55275364"
                        yFract="0.33118798"
                        z3="7.1779242"
                        zFract="0.35889621"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.01717067"
                        xFract="0.00222768"
                        y3="5.15377534"
                        yFract="0.66863814"
                        z3="7.154464"
                        zFract="0.3577232"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56903797"
                        xFract="0.33330067"
                        y3="7.68907443"
                        yFract="0.99756161"
                        z3="7.1808062"
                        zFract="0.35904031"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.4978306"
                        xFract="0.3240624"
                        y3="2.53960509"
                        yFract="0.32948212"
                        z3="7.2878002"
                        zFract="0.36439001"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.52748131"
                        xFract="0.32790921"
                        y3="5.15322045"
                        yFract="0.66856615"
                        z3="7.1573742"
                        zFract="0.35786871"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14649949"
                        xFract="0.66769419"
                        y3="0.00649295"
                        yFract="0.00084238"
                        z3="7.1798158"
                        zFract="0.35899079"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.14471358"
                        xFract="0.66746249"
                        y3="2.57410914"
                        yFract="0.33395859"
                        z3="7.3357288"
                        zFract="0.36678644"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.14429042"
                        xFract="0.66740759"
                        y3="5.16685536"
                        yFract="0.67033511"
                        z3="7.3215048"
                        zFract="0.36607524"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.05561053"
                        xFract="0.78564002"
                        y3="3.89319387"
                        yFract="0.5050934"
                        z3="9.5785766"
                        zFract="0.47892883"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.91133063"
                        xFract="0.63718396"
                        y3="3.88718836"
                        yFract="0.50431426"
                        z3="8.9122798"
                        zFract="0.44561399"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.56417091"
                        xFract="0.46240677"
                        y3="3.88514531"
                        yFract="0.5040492"
                        z3="9.655094"
                        zFract="0.4827547"/>
                  <atom elementType="C"
                        id="a40"
                        x3="2.64505799"
                        xFract="0.34316332"
                        y3="2.73540547"
                        yFract="0.35488478"
                        z3="9.2671352"
                        zFract="0.46335676"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.05300784"
                        xFract="0.39608973"
                        y3="4.8519805"
                        yFract="0.62948402"
                        z3="9.4673924"
                        zFract="0.47336962"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.74805269"
                        xFract="0.48626314"
                        y3="3.86503972"
                        yFract="0.50144075"
                        z3="10.7476592"
                        zFract="0.53738296"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.64016697"
                        xFract="0.21279123"
                        y3="2.8653862"
                        yFract="0.37174816"
                        z3="9.6926208"
                        zFract="0.48463104"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.05728131"
                        xFract="0.39664416"
                        y3="1.76974165"
                        yFract="0.22960193"
                        z3="9.5976088"
                        zFract="0.47988044"/>
                  <atom elementType="O"
                        id="a45"
                        x3="7.09133919"
                        xFract="0.92001291"
                        y3="3.88963723"
                        yFract="0.50463197"
                        z3="10.1570336"
                        zFract="0.50785168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" 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 a20" order="S"/>
                  <bond atomRefs2="a12 a21" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" 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="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a28" 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="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
               </bondArray>
               <formula concise="C4H4Cu36O">
                  <atomArray count="4 4 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H4O.36Cu/c1-2-3-4-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,39,38,37,45;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:1.3,3.2,4.2,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:45CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC2CCCHHHHO1/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;s19s20;s20s21s29;s21s24;s19s20s22s23s29;s20s21s23s24s30s31s32;s22s25;s22s23s25s26s32s34;s23s24s26s27s33s35;;s35s36s37;s38;s32s39;s39;s39;s40;s40;s37;/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">422.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 4 4 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">7.707869219 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 7.707869219 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.000000000</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
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                        xFract="0.83333277"
                        y3="6.42322"
                        yFract="0.83333277"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="2.56929"
                        xFract="0.33333337"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="2.56929"
                        yFract="0.33333337"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="5.13858"
                        xFract="0.66666673"
                        y3="5.13858"
                        yFract="0.66666673"
                        z3="3.63352"
                        zFract="0.181676"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.28891"
                        xFract="0.16722001"
                        y3="1.2833"
                        yFract="0.16649219"
                        z3="5.42084"
                        zFract="0.271042"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.28811"
                        xFract="0.16711622"
                        y3="3.83745"
                        yFract="0.49786133"
                        z3="5.42226"
                        zFract="0.271113"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.28621"
                        xFract="0.16686972"
                        y3="6.43048"
                        yFract="0.83427466"
                        z3="5.42065"
                        zFract="0.2710325"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.85624"
                        xFract="0.5002991"
                        y3="1.31623"
                        yFract="0.17076444"
                        z3="5.46207"
                        zFract="0.2731035"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.85611"
                        xFract="0.50028223"
                        y3="3.83973"
                        yFract="0.49815713"
                        z3="5.45151"
                        zFract="0.2725755"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.87331"
                        xFract="0.50251372"
                        y3="6.40452"
                        yFract="0.83090668"
                        z3="5.45837"
                        zFract="0.2729185"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.40208"
                        xFract="0.83059012"
                        y3="1.31001"
                        yFract="0.16995748"
                        z3="5.4575"
                        zFract="0.272875"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.40681"
                        xFract="0.83120378"
                        y3="3.85156"
                        yFract="0.49969192"
                        z3="5.44711"
                        zFract="0.2723555"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.40471"
                        xFract="0.83093133"
                        y3="6.40795"
                        yFract="0.83135168"
                        z3="5.44152"
                        zFract="0.272076"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.70085"
                        xFract="0.99908934"
                        y3="7.69885"
                        yFract="0.99882987"
                        z3="7.17473"
                        zFract="0.3587365"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.00884"
                        xFract="0.00114688"
                        y3="2.55275"
                        yFract="0.33118751"
                        z3="7.17792"
                        zFract="0.358896"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.01717"
                        xFract="0.00222759"
                        y3="5.15378"
                        yFract="0.66863874"
                        z3="7.15446"
                        zFract="0.357723"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56904"
                        xFract="0.33330093"
                        y3="7.68907"
                        yFract="0.99756104"
                        z3="7.18081"
                        zFract="0.3590405"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.49783"
                        xFract="0.32406232"
                        y3="2.53961"
                        yFract="0.32948276"
                        z3="7.2878"
                        zFract="0.36439"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.52748"
                        xFract="0.32790904"
                        y3="5.15322"
                        yFract="0.66856609"
                        z3="7.15737"
                        zFract="0.3578685"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.1465"
                        xFract="0.66769426"
                        y3="0.00649"
                        yFract="0.000842"
                        z3="7.17982"
                        zFract="0.358991"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.14471"
                        xFract="0.66746203"
                        y3="2.57411"
                        yFract="0.3339587"
                        z3="7.33573"
                        zFract="0.3667865"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.14429"
                        xFract="0.66740754"
                        y3="5.16686"
                        yFract="0.67033571"
                        z3="7.3215"
                        zFract="0.366075"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.05561"
                        xFract="0.78563995"
                        y3="3.89319"
                        yFract="0.5050929"
                        z3="9.57858"
                        zFract="0.478929"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.91133"
                        xFract="0.63718388"
                        y3="3.88719"
                        yFract="0.50431447"
                        z3="8.91228"
                        zFract="0.445614"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.56417"
                        xFract="0.46240665"
                        y3="3.88515"
                        yFract="0.50404981"
                        z3="9.65509"
                        zFract="0.4827545"/>
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                        id="a40"
                        x3="2.64506"
                        xFract="0.34316358"
                        y3="2.73541"
                        yFract="0.35488537"
                        z3="9.26714"
                        zFract="0.463357"/>
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                        id="a41"
                        x3="3.05301"
                        xFract="0.39609001"
                        y3="4.85198"
                        yFract="0.62948395"
                        z3="9.46739"
                        zFract="0.4733695"/>
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                        id="a42"
                        x3="3.74805"
                        xFract="0.48626279"
                        y3="3.86504"
                        yFract="0.50144079"
                        z3="10.74766"
                        zFract="0.537383"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.64017"
                        xFract="0.21279162"
                        y3="2.86539"
                        yFract="0.37174865"
                        z3="9.69262"
                        zFract="0.484631"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.05728"
                        xFract="0.39664399"
                        y3="1.76974"
                        yFract="0.22960172"
                        z3="9.59761"
                        zFract="0.4798805"/>
                  <atom elementType="O"
                        id="a45"
                        x3="7.09134"
                        xFract="0.92001302"
                        y3="3.88964"
                        yFract="0.50463233"
                        z3="10.15703"
                        zFract="0.5078515"/>
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               <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 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 a13" order="S"/>
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                  <bond atomRefs2="a11 a14" order="S"/>
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                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
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                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" 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="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a28" 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="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
               </bondArray>
               <formula concise="C4H4Cu36O">
                  <atomArray count="4 4 36 1" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2351.6982</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H4O.36Cu/c1-2-3-4-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,39,38,37,45;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:1.3,3.2,4.2,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:45CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuC2CCCHHHHO1/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;s19s20;s20s21s29;s21s24;s19s20s22s23s29;s20s21s23s24s30s31s32;s22s25;s22s23s25s26s32s34;s23s24s26s27s33s35;;s35s36s37;s38;s32s39;s39;s39;s40;s40;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
