<?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">2020-01-18T21:50:35.000+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="1.28986836"
                        xFract="0.16734435"
                        y3="1.29961836"
                        yFract="0.16860929"
                        z3="5.4394936"
                        zFract="0.27197468"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.31474644"
                        xFract="0.17057197"
                        y3="3.84703414"
                        yFract="0.49910475"
                        z3="5.4324072"
                        zFract="0.27162036"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.30819606"
                        xFract="0.16972214"
                        y3="6.38543025"
                        yFract="0.82843002"
                        z3="5.4463554"
                        zFract="0.27231777"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.84092149"
                        xFract="0.49831171"
                        y3="1.32417432"
                        yFract="0.17179512"
                        z3="5.4654922"
                        zFract="0.27327461"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.84073766"
                        xFract="0.49828786"
                        y3="3.84645952"
                        yFract="0.4990302"
                        z3="5.4752724"
                        zFract="0.27376362"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.8501818"
                        xFract="0.49951312"
                        y3="6.40286838"
                        yFract="0.8306924"
                        z3="5.4323006"
                        zFract="0.27161503"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.41181151"
                        xFract="0.83185266"
                        y3="1.31837253"
                        yFract="0.17104241"
                        z3="5.4653794"
                        zFract="0.27326897"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.4195496"
                        xFract="0.83285658"
                        y3="3.82810955"
                        yFract="0.49664952"
                        z3="5.4475274"
                        zFract="0.27237637"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.44705605"
                        xFract="0.8364252"
                        y3="6.41646629"
                        yFract="0.83245656"
                        z3="5.4177816"
                        zFract="0.27088908"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00732248"
                        xFract="0.00095"
                        y3="7.67340179"
                        yFract="0.99552828"
                        z3="7.1559934"
                        zFract="0.35779967"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.69422436"
                        xFract="0.99822975"
                        y3="2.56385883"
                        yFract="0.33262874"
                        z3="7.256908"
                        zFract="0.3628454"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.01512454"
                        xFract="0.00196222"
                        y3="5.13279321"
                        yFract="0.66591597"
                        z3="7.2002012"
                        zFract="0.36001006"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56690767"
                        xFract="0.33302429"
                        y3="7.69149539"
                        yFract="0.9978757"
                        z3="7.153882"
                        zFract="0.3576941"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.54238493"
                        xFract="0.32984277"
                        y3="2.48744317"
                        yFract="0.32271476"
                        z3="7.3584722"
                        zFract="0.36792361"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.63552544"
                        xFract="0.34192659"
                        y3="5.2023992"
                        yFract="0.67494648"
                        z3="7.3098782"
                        zFract="0.36549391"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14401525"
                        xFract="0.66737189"
                        y3="7.69796414"
                        yFract="0.99871494"
                        z3="7.1577568"
                        zFract="0.35788784"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.14392545"
                        xFract="0.66736024"
                        y3="2.55708546"
                        yFract="0.33174998"
                        z3="7.2876938"
                        zFract="0.36438469"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.21548862"
                        xFract="0.67664467"
                        y3="5.19564564"
                        yFract="0.67407029"
                        z3="7.1539982"
                        zFract="0.35769991"/>
                  <atom elementType="C"
                        id="a37"
                        x3="4.43789149"
                        xFract="0.57576113"
                        y3="4.1540963"
                        yFract="0.53894224"
                        z3="9.6012342"
                        zFract="0.48006171"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.03863513"
                        xFract="0.39422505"
                        y3="4.7879722"
                        yFract="0.62117974"
                        z3="9.4007312"
                        zFract="0.47003656"/>
                  <atom elementType="C"
                        id="a39"
                        x3="1.98862548"
                        xFract="0.25799938"
                        y3="3.98796405"
                        yFract="0.51738865"
                        z3="9.0577348"
                        zFract="0.45288674"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.08297089"
                        xFract="0.14050198"
                        y3="3.06500421"
                        yFract="0.39764611"
                        z3="8.8403796"
                        zFract="0.44201898"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.19967955"
                        xFract="0.67459364"
                        y3="4.89897931"
                        yFract="0.63558153"
                        z3="9.2046252"
                        zFract="0.46023126"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.61300966"
                        xFract="0.59848053"
                        y3="4.14324501"
                        yFract="0.53753442"
                        z3="10.6979622"
                        zFract="0.53489811"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.8783392"
                        xFract="0.37342865"
                        y3="5.76117185"
                        yFract="0.74744027"
                        z3="9.863158"
                        zFract="0.4931579"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.72460522"
                        xFract="0.0940085"
                        y3="2.47482484"
                        yFract="0.32107769"
                        z3="9.6884472"
                        zFract="0.48442236"/>
                  <atom elementType="O"
                        id="a45"
                        x3="4.57716714"
                        xFract="0.59383041"
                        y3="2.8847977"
                        yFract="0.37426656"
                        z3="9.081519"
                        zFract="0.45407595"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 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 a17" order="S"/>
                  <bond atomRefs2="a14 a15" 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 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" 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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,3H,4H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <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;36;35/CRV:1.2,2.2,3.3,5-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:45CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCCC3C3HHHHO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s21;s25s26;s20s21s28;s21s24s28;s19s20s22s23;s20s21s23s24s30s31;s24s27s31;s22s23s25s26s29s32;s23s24s26s27s33s34s35;;s33s37;s33s38;s32s39;s37;s37;s38;s40;s35s37;/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="1.28987"
                        xFract="0.16734456"
                        y3="1.29962"
                        yFract="0.1686095"
                        z3="5.43949"
                        zFract="0.2719745"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.31475"
                        xFract="0.17057243"
                        y3="3.84703"
                        yFract="0.49910421"
                        z3="5.43241"
                        zFract="0.2716205"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="1.3082"
                        xFract="0.16972265"
                        y3="6.38543"
                        yFract="0.82842999"
                        z3="5.44636"
                        zFract="0.272318"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.84092"
                        xFract="0.49831152"
                        y3="1.32417"
                        yFract="0.17179456"
                        z3="5.46549"
                        zFract="0.2732745"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.84074"
                        xFract="0.49828816"
                        y3="3.84646"
                        yFract="0.49903026"
                        z3="5.47527"
                        zFract="0.2737635"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.85018"
                        xFract="0.49951289"
                        y3="6.40287"
                        yFract="0.83069261"
                        z3="5.4323"
                        zFract="0.271615"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.41181"
                        xFract="0.83185246"
                        y3="1.31837"
                        yFract="0.17104208"
                        z3="5.46538"
                        zFract="0.273269"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.41955"
                        xFract="0.83285663"
                        y3="3.82811"
                        yFract="0.49664958"
                        z3="5.44753"
                        zFract="0.2723765"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.44706"
                        xFract="0.83642571"
                        y3="6.41647"
                        yFract="0.83245704"
                        z3="5.41778"
                        zFract="0.270889"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.00732"
                        xFract="0.00094968"
                        y3="7.6734"
                        yFract="0.99552805"
                        z3="7.15599"
                        zFract="0.3577995"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.69422"
                        xFract="0.99822918"
                        y3="2.56386"
                        yFract="0.33262889"
                        z3="7.25691"
                        zFract="0.3628455"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.01512"
                        xFract="0.00196163"
                        y3="5.13279"
                        yFract="0.66591555"
                        z3="7.2002"
                        zFract="0.36001"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.56691"
                        xFract="0.33302459"
                        y3="7.6915"
                        yFract="0.9978763"
                        z3="7.15388"
                        zFract="0.357694"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.54238"
                        xFract="0.32984213"
                        y3="2.48744"
                        yFract="0.32271435"
                        z3="7.35847"
                        zFract="0.3679235"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="2.63553"
                        xFract="0.34192718"
                        y3="5.2024"
                        yFract="0.67494658"
                        z3="7.30988"
                        zFract="0.365494"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.14402"
                        xFract="0.66737251"
                        y3="7.69796"
                        yFract="0.9987144"
                        z3="7.15776"
                        zFract="0.357888"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.14393"
                        xFract="0.66736083"
                        y3="2.55709"
                        yFract="0.33175057"
                        z3="7.28769"
                        zFract="0.3643845"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.21549"
                        xFract="0.67664485"
                        y3="5.19565"
                        yFract="0.67407086"
                        z3="7.1540"
                        zFract="0.3577"/>
                  <atom elementType="C"
                        id="a37"
                        x3="4.43789"
                        xFract="0.57576094"
                        y3="4.1541"
                        yFract="0.53894272"
                        z3="9.60123"
                        zFract="0.4800615"/>
                  <atom elementType="C"
                        id="a38"
                        x3="3.03864"
                        xFract="0.39422568"
                        y3="4.78797"
                        yFract="0.62117945"
                        z3="9.40073"
                        zFract="0.4700365"/>
                  <atom elementType="C"
                        id="a39"
                        x3="1.98863"
                        xFract="0.25799997"
                        y3="3.98796"
                        yFract="0.51738812"
                        z3="9.05773"
                        zFract="0.4528865"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.08297"
                        xFract="0.14050186"
                        y3="3.0650"
                        yFract="0.39764556"
                        z3="8.84038"
                        zFract="0.442019"/>
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                        id="a41"
                        x3="5.19968"
                        xFract="0.6745937"
                        y3="4.89898"
                        yFract="0.63558162"
                        z3="9.20463"
                        zFract="0.4602315"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.61301"
                        xFract="0.59848057"
                        y3="4.14325"
                        yFract="0.53753507"
                        z3="10.69796"
                        zFract="0.534898"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.87834"
                        xFract="0.37342875"
                        y3="5.76117"
                        yFract="0.74744003"
                        z3="9.86316"
                        zFract="0.493158"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.72461"
                        xFract="0.09400912"
                        y3="2.47482"
                        yFract="0.32107706"
                        z3="9.68845"
                        zFract="0.4844225"/>
                  <atom elementType="O"
                        id="a45"
                        x3="4.57717"
                        xFract="0.59383078"
                        y3="2.8848"
                        yFract="0.37426686"
                        z3="9.08152"
                        zFract="0.454076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 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"/>
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                  <bond atomRefs2="a15 a24" 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 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" 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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,3H,4H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <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;36;35/CRV:1.2,2.2,3.3,5-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:45CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCCC3C3HHHHO/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10;s1s2s4s5s11s13;s2s3s5s6s12s14;s4s7s13;s4s5s7s8s14s16;s5s6s8s9s15s17;s10s11s13s14;s11s12s14s15s19;s12s15s20;s13s14s16s17s19;s14s15s17s18s20s22;s15s18s21s23;s16s17s22;s17s18s23s25;s18s24s26;s21;s25s26;s20s21s28;s21s24s28;s19s20s22s23;s20s21s23s24s30s31;s24s27s31;s22s23s25s26s29s32;s23s24s26s27s33s34s35;;s33s37;s33s38;s32s39;s37;s37;s38;s40;s35s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
