<?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">2022-09-12T20:38:38.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707870001</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="1.284645"
                        xFract="0.1250"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.26720373"
                        xFract="0.12330291"
                        y3="1.28101986"
                        yFract="0.16619635"
                        z3="3.603845"
                        zFract="0.18019225"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.84835327"
                        xFract="0.37445688"
                        y3="1.27917722"
                        yFract="0.16595729"
                        z3="3.5986302"
                        zFract="0.17993151"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.43879891"
                        xFract="0.62651539"
                        y3="1.28321375"
                        yFract="0.16648098"
                        z3="3.5981548"
                        zFract="0.17990774"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.9946358"
                        xFract="0.87520636"
                        y3="1.28673609"
                        yFract="0.16693796"
                        z3="3.6094914"
                        zFract="0.18047457"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.26499075"
                        xFract="0.12308758"
                        y3="3.85889347"
                        yFract="0.5006433"
                        z3="3.603195"
                        zFract="0.18015975"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.84341746"
                        xFract="0.37397661"
                        y3="3.84593878"
                        yFract="0.49896259"
                        z3="3.587518"
                        zFract="0.1793759"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.45301386"
                        xFract="0.62789855"
                        y3="3.83964723"
                        yFract="0.49814634"
                        z3="3.5844186"
                        zFract="0.17922093"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.99932228"
                        xFract="0.87566237"
                        y3="3.85072282"
                        yFract="0.49958326"
                        z3="3.6118894"
                        zFract="0.18059447"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.27303582"
                        xFract="0.12387039"
                        y3="6.42528752"
                        yFract="0.83360092"
                        z3="3.6104428"
                        zFract="0.18052214"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.84233938"
                        xFract="0.37387171"
                        y3="6.4327176"
                        yFract="0.83456488"
                        z3="3.5966672"
                        zFract="0.17983336"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.44133541"
                        xFract="0.6267622"
                        y3="6.4330233"
                        yFract="0.83460454"
                        z3="3.589343"
                        zFract="0.17946715"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.99892877"
                        xFract="0.87562408"
                        y3="6.42526586"
                        yFract="0.83359811"
                        z3="3.6065034"
                        zFract="0.18032517"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.26352077"
                        xFract="0.99867286"
                        y3="7.70705181"
                        yFract="0.99989385"
                        z3="5.3783322"
                        zFract="0.26891661"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.54714128"
                        xFract="0.24784486"
                        y3="0.01176229"
                        yFract="0.00152601"
                        z3="5.3541092"
                        zFract="0.26770546"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.14966782"
                        xFract="0.50107888"
                        y3="0.00929862"
                        yFract="0.00120638"
                        z3="5.3308842"
                        zFract="0.26654421"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.7103618"
                        xFract="0.75024246"
                        y3="0.00471336"
                        yFract="0.0006115"
                        z3="5.3651636"
                        zFract="0.26825818"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="10.27073236"
                        xFract="0.99937457"
                        y3="2.56706864"
                        yFract="0.33304514"
                        z3="5.3779674"
                        zFract="0.26889837"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="2.54887761"
                        xFract="0.24801381"
                        y3="2.5659668"
                        yFract="0.33290219"
                        z3="5.3110226"
                        zFract="0.26555113"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.15885715"
                        xFract="0.50197303"
                        y3="2.56509543"
                        yFract="0.33278914"
                        z3="5.3110356"
                        zFract="0.26555178"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.71836915"
                        xFract="0.7510216"
                        y3="2.56763363"
                        yFract="0.33311844"
                        z3="5.3786208"
                        zFract="0.26893104"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="10.267649"
                        xFract="0.99907455"
                        y3="5.14028632"
                        yFract="0.66688804"
                        z3="5.3793634"
                        zFract="0.26896817"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.55698639"
                        xFract="0.24880282"
                        y3="5.14274497"
                        yFract="0.66720702"
                        z3="5.3334552"
                        zFract="0.26667276"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="5.16584181"
                        xFract="0.50265266"
                        y3="5.12008623"
                        yFract="0.66426733"
                        z3="5.246162"
                        zFract="0.2623081"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.7211076"
                        xFract="0.75128806"
                        y3="5.14262997"
                        yFract="0.6671921"
                        z3="5.3548024"
                        zFract="0.26774012"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.39273452"
                        xFract="0.62203318"
                        y3="7.14356142"
                        yFract="0.926788"
                        z3="7.9013128"
                        zFract="0.39506564"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.96747965"
                        xFract="0.67795769"
                        y3="5.58998496"
                        yFract="0.72523083"
                        z3="8.3557014"
                        zFract="0.41778507"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.11506362"
                        xFract="0.30310549"
                        y3="4.01830741"
                        yFract="0.52132527"
                        z3="7.3530012"
                        zFract="0.36765006"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.01585768"
                        xFract="0.29345244"
                        y3="4.21331991"
                        yFract="0.54662571"
                        z3="9.1249116"
                        zFract="0.45624558"/>
                  <atom elementType="H"
                        id="a53"
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                        yFract="0.24384714"
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                  <atom elementType="H"
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                  <atom elementType="H"
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                  <atom elementType="C"
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                        y3="6.41837457"
                        yFract="0.83270405"
                        z3="7.792815"
                        zFract="0.38964075"/>
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                        yFract="0.57018935"
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
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                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a3 a16" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a19 a31" order="S"/>
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                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
               </bondArray>
               <formula concise="C3H7Cu48NO2">
                  <atomArray count="3 7 48 1 2" elementType="C H Cu N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3132.245599999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-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">564.0000</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="5">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Cu H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">63.546 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 7 3 1 2</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1700">-23.4293 -21.0803 -18.5498 -14.7505 -11.7746 -10.0840 -9.4268 -8.3913 -8.3289 -7.7317 -6.9497 -6.9312 -6.8635 -6.6233 -6.3903 -5.9708 -5.9666 -5.6186 -5.4611 -5.4324 -5.1084 -4.9429 -4.9421 -4.9394 -4.9377 -4.8555 -4.8483 -4.7225 -4.5387 -4.5251 -4.4662 -4.3032 -4.1429 -4.0545 -4.0519 -4.0157 -4.0138 -4.0011 -3.9919 -3.9907 -3.9900 -3.9883 -3.9813 -3.9322 -3.9186 -3.8532 -3.8415 -3.7579 -3.7342 -3.7328 -3.7319 -3.7302 -3.6973 -3.6964 -3.5569 -3.5541 -3.5400 -3.5395 -3.5391 -3.5376 -3.5311 -3.5304 -3.5288 -3.5276 -3.4779 -3.4770 -3.3442 -3.3430 -3.3413 -3.3325 -3.3313 -3.3306 -3.3294 -3.2738 -3.2734 -3.2339 -3.2326 -3.1418 -3.1151 -3.0585 -3.0500 -3.0413 -3.0196 -3.0180 -3.0158 -2.9916 -2.9431 -2.9387 -2.9181 -2.9163 -2.9121 -2.9009 -2.8696 -2.8677 -2.8667 -2.8602 -2.8122 -2.8091 -2.7870 -2.7830 -2.7810 -2.7356 -2.7321 -2.7300 -2.7189 -2.7160 -2.7009 -2.6860 -2.6845 -2.6121 -2.5961 -2.5689 -2.5671 -2.5650 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0.006551 -0.005198 0.004860 0.006107 -0.000731 0.002218 -0.011866 -0.009719 -0.001641 0.006944 0.003940 0.001706 0.002154 0.002339 0.007216 0.004529 -0.000648 -0.003065 0.008365 0.010696 -0.006073 -0.000394 0.006212 -0.001550 0.003413 -0.003294 0.001904 -0.001620 0.005984 -0.006488 -0.002335 0.000514 0.000385 -0.007630 0.011982 0.004688 0.004433</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-243.82170117</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-243.81481345</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-243.81825731</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3997</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2692452E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707870001</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="1.28465"
                        xFract="0.12500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.27918"
                        xFract="0.12446824"
                        y3="1.28602"
                        yFract="0.16684506"
                        z3="3.61502"
                        zFract="0.180751"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.85256"
                        xFract="0.37486621"
                        y3="1.28195"
                        yFract="0.16631702"
                        z3="3.61823"
                        zFract="0.1809115"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.42374"
                        xFract="0.62505011"
                        y3="1.2839"
                        yFract="0.16657001"
                        z3="3.61546"
                        zFract="0.180773"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.99135"
                        xFract="0.87488664"
                        y3="1.2869"
                        yFract="0.16695922"
                        z3="3.61563"
                        zFract="0.1807815"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.28097"
                        xFract="0.12464241"
                        y3="3.8572"
                        yFract="0.50042359"
                        z3="3.61608"
                        zFract="0.180804"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.85199"
                        xFract="0.37481075"
                        y3="3.85409"
                        yFract="0.50002011"
                        z3="3.61399"
                        zFract="0.1806995"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.4304"
                        xFract="0.62569815"
                        y3="3.84967"
                        yFract="0.49944667"
                        z3="3.61081"
                        zFract="0.1805405"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.99299"
                        xFract="0.87504622"
                        y3="3.85284"
                        yFract="0.49985794"
                        z3="3.61831"
                        zFract="0.1809155"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.28392"
                        xFract="0.12492946"
                        y3="6.4233"
                        yFract="0.83334306"
                        z3="3.62061"
                        zFract="0.1810305"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.84954"
                        xFract="0.37457235"
                        y3="6.42669"
                        yFract="0.83378287"
                        z3="3.6166"
                        zFract="0.18083"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.42301"
                        xFract="0.62497908"
                        y3="6.42543"
                        yFract="0.8336194"
                        z3="3.61302"
                        zFract="0.180651"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.99246"
                        xFract="0.87499465"
                        y3="6.42293"
                        yFract="0.83329506"
                        z3="3.61375"
                        zFract="0.1806875"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.26546"
                        xFract="0.99886155"
                        y3="-0.00016"
                        yFract="-0.00002076"
                        z3="5.37686"
                        zFract="0.268843"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.55367"
                        xFract="0.24848012"
                        y3="0.01169"
                        yFract="0.00151663"
                        z3="5.37249"
                        zFract="0.2686245"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.14139"
                        xFract="0.50027342"
                        y3="0.00451"
                        yFract="0.00058512"
                        z3="5.37882"
                        zFract="0.268941"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.70388"
                        xFract="0.74961176"
                        y3="0.00074"
                        yFract="0.00009601"
                        z3="5.37497"
                        zFract="0.2687485"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-0.00224"
                        xFract="-0.00021796"
                        y3="2.56916"
                        yFract="0.33331647"
                        z3="5.37891"
                        zFract="0.2689455"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="2.56592"
                        xFract="0.24967209"
                        y3="2.57333"
                        yFract="0.33385747"
                        z3="5.36434"
                        zFract="0.268217"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.14305"
                        xFract="0.50043495"
                        y3="2.56587"
                        yFract="0.33288963"
                        z3="5.36908"
                        zFract="0.268454"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.70981"
                        xFract="0.75018877"
                        y3="2.56756"
                        yFract="0.33310889"
                        z3="5.38161"
                        zFract="0.2690805"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="10.27219"
                        xFract="0.9995164"
                        y3="5.14001"
                        yFract="0.66685219"
                        z3="5.37929"
                        zFract="0.2689645"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.56445"
                        xFract="0.24952905"
                        y3="5.13792"
                        yFract="0.66658104"
                        z3="5.37625"
                        zFract="0.2688125"/>
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                        yFract="0.66516301"
                        z3="5.33882"
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                        zFract="0.43898"/>
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                        yFract="0.81069349"
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                  <bond atomRefs2="a18 a22" order="S"/>
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                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
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                  <bond atomRefs2="a20 a31" order="S"/>
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                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
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                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
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                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
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                  <bond atomRefs2="a26 a38" order="S"/>
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                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
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                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C3H7Cu48NO2">
                  <atomArray count="3 7 48 1 2" elementType="C H Cu N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3132.245599999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
