<?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">2022-09-12T05:24:39.000</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="1.2761165"
                        xFract="0.12417015"
                        y3="1.28590318"
                        yFract="0.1668299"
                        z3="3.6128608"
                        zFract="0.18064304"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.85515161"
                        xFract="0.37511838"
                        y3="1.26627424"
                        yFract="0.16428329"
                        z3="3.624844"
                        zFract="0.1812422"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.41376786"
                        xFract="0.62407979"
                        y3="1.26822233"
                        yFract="0.16453603"
                        z3="3.6257308"
                        zFract="0.18128654"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.98774373"
                        xFract="0.87453574"
                        y3="1.28807033"
                        yFract="0.16711106"
                        z3="3.6110898"
                        zFract="0.18055449"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.27501931"
                        xFract="0.12406339"
                        y3="3.85322988"
                        yFract="0.49990852"
                        z3="3.6119958"
                        zFract="0.18059979"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.84657388"
                        xFract="0.37428374"
                        y3="3.84358757"
                        yFract="0.49865755"
                        z3="3.598986"
                        zFract="0.1799493"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.43705004"
                        xFract="0.62634522"
                        y3="3.83755138"
                        yFract="0.49787443"
                        z3="3.5922776"
                        zFract="0.17961388"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="9.0006132"
                        xFract="0.87578798"
                        y3="3.84971093"
                        yFract="0.49945198"
                        z3="3.6119908"
                        zFract="0.18059954"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.27992028"
                        xFract="0.12454027"
                        y3="6.42454788"
                        yFract="0.83350496"
                        z3="3.6134806"
                        zFract="0.18067403"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.8490551"
                        xFract="0.37452517"
                        y3="6.43126868"
                        yFract="0.8343769"
                        z3="3.6115724"
                        zFract="0.18057862"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.42153287"
                        xFract="0.62483535"
                        y3="6.43498657"
                        yFract="0.83485925"
                        z3="3.607771"
                        zFract="0.18038855"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.99369019"
                        xFract="0.87511435"
                        y3="6.42481904"
                        yFract="0.83354014"
                        z3="3.6038958"
                        zFract="0.18019479"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.25764347"
                        xFract="0.99810098"
                        y3="7.70732089"
                        yFract="0.99992876"
                        z3="5.3742592"
                        zFract="0.26871296"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.52885585"
                        xFract="0.24606563"
                        y3="0.01131646"
                        yFract="0.00146817"
                        z3="5.3675282"
                        zFract="0.26837641"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.1277414"
                        xFract="0.49894537"
                        y3="7.68937998"
                        yFract="0.99760115"
                        z3="5.4392356"
                        zFract="0.27196178"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.70765973"
                        xFract="0.74997954"
                        y3="7.70713621"
                        yFract="0.9999048"
                        z3="5.3711596"
                        zFract="0.26855798"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="10.27104242"
                        xFract="0.99940474"
                        y3="2.56518075"
                        yFract="0.33280021"
                        z3="5.3814754"
                        zFract="0.26907377"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="2.56720137"
                        xFract="0.24979677"
                        y3="2.5689314"
                        yFract="0.33328681"
                        z3="5.3583602"
                        zFract="0.26791801"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.13812842"
                        xFract="0.49995606"
                        y3="2.56313185"
                        yFract="0.33253439"
                        z3="5.3552096"
                        zFract="0.26776048"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.70791943"
                        xFract="0.75000481"
                        y3="2.5717622"
                        yFract="0.33365407"
                        z3="5.3738334"
                        zFract="0.26869167"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="10.27060461"
                        xFract="0.99936214"
                        y3="5.14108331"
                        yFract="0.66699144"
                        z3="5.3731248"
                        zFract="0.26865624"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.56531983"
                        xFract="0.24961369"
                        y3="5.13503572"
                        yFract="0.66620684"
                        z3="5.3441376"
                        zFract="0.26720688"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="5.15720108"
                        xFract="0.50181189"
                        y3="5.09469596"
                        yFract="0.66097326"
                        z3="5.272092"
                        zFract="0.2636046"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.71543307"
                        xFract="0.75073591"
                        y3="5.14078425"
                        yFract="0.66695264"
                        z3="5.3417132"
                        zFract="0.26708566"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.6364325"
                        xFract="0.64574576"
                        y3="6.47167218"
                        yFract="0.83961875"
                        z3="7.5948034"
                        zFract="0.37974017"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.743513"
                        xFract="0.65616503"
                        y3="4.90181607"
                        yFract="0.6359495"
                        z3="8.3192848"
                        zFract="0.41596424"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.66970904"
                        xFract="0.45437738"
                        y3="4.14211523"
                        yFract="0.53738779"
                        z3="9.604114"
                        zFract="0.4802057"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.56918546"
                        xFract="0.44459612"
                        y3="3.58972756"
                        yFract="0.46572238"
                        z3="7.9276454"
                        zFract="0.39638227"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.30756681"
                        xFract="0.22453351"
                        y3="4.54746409"
                        yFract="0.58997675"
                        z3="7.6710092"
                        zFract="0.38355046"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.35976245"
                        xFract="0.22961231"
                        y3="5.23121984"
                        yFract="0.67868553"
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                        zFract="0.46472448"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.44589851"
                        xFract="0.23799362"
                        y3="2.22135734"
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                        z3="8.5786962"
                        zFract="0.42893481"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.06719643"
                        xFract="0.10384157"
                        y3="3.08829632"
                        yFract="0.40066793"
                        z3="9.2923842"
                        zFract="0.46461921"/>
                  <atom elementType="H"
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                  <atom elementType="C"
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                        xFract="0.47140144"
                        y3="5.67002972"
                        yFract="0.73561564"
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                  <atom elementType="C"
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                  <atom elementType="C"
                        id="a60"
                        x3="2.70842466"
                        xFract="0.26353824"
                        y3="4.38054493"
                        yFract="0.56832107"
                        z3="8.6912506"
                        zFract="0.43456253"/>
                  <atom elementType="C"
                        id="a61"
                        x3="2.16361576"
                        xFract="0.21052662"
                        y3="3.06240373"
                        yFract="0.39730869"
                        z3="9.2315536"
                        zFract="0.46157768"/>
                  <atom elementType="N"
                        id="a62"
                        x3="6.19949339"
                        xFract="0.60323021"
                        y3="5.75254432"
                        yFract="0.74632088"
                        z3="8.183173"
                        zFract="0.40915865"/>
                  <atom elementType="O"
                        id="a63"
                        x3="4.17430881"
                        xFract="0.40617338"
                        y3="6.59730498"
                        yFract="0.85591804"
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                        zFract="0.37985149"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
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                  <bond atomRefs2="a2 a14" 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 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
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                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
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                  <bond atomRefs2="a19 a31" order="S"/>
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                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a28" 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 a30" order="S"/>
                  <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 a35" order="S"/>
                  <bond atomRefs2="a23 a24" 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 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" 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 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" 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 a43" order="S"/>
                  <bond atomRefs2="a30 a31" 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 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" 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 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a48" 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 a62" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C4H9Cu48NO">
                  <atomArray count="4 9 48 1 1" elementType="C H Cu N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3128.2568999999976</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 9 4 1 1</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>
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               </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">-253.88290558</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-253.87218534</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-253.87754546</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5686</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6157175E-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"
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                        yFract="0.0000"
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               </bondArray>
               <formula concise="C4H9Cu48NO">
                  <atomArray count="4 9 48 1 1" elementType="C H Cu N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3128.2568999999976</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
