<?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">2022-09-03T00:39:11.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.755124</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.816343</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="Au"
                        id="a1"
                        x3="1.4693905"
                        xFract="0.1250"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.4081715"
                        xFract="0.3750"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="7.3469525"
                        xFract="0.6250"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="10.2857335"
                        xFract="0.8750"
                        y3="1.46939053"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="1.4693905"
                        xFract="0.1250"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.4081715"
                        xFract="0.3750"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.3469525"
                        xFract="0.6250"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="10.2857335"
                        xFract="0.8750"
                        y3="4.4081715"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.4693905"
                        xFract="0.1250"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="4.4081715"
                        xFract="0.3750"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="7.3469525"
                        xFract="0.6250"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="10.2857335"
                        xFract="0.8750"
                        y3="7.34695247"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="2.938781"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.877562"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="8.816343"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="2.938781"
                        xFract="0.2500"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="5.877562"
                        xFract="0.5000"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="8.816343"
                        xFract="0.7500"
                        y3="2.93878097"
                        yFract="0.33333333"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="2.938781"
                        xFract="0.2500"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="5.877562"
                        xFract="0.5000"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.816343"
                        xFract="0.7500"
                        y3="5.87756203"
                        yFract="0.66666667"
                        z3="2.078032"
                        zFract="0.1039016"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="1.42191872"
                        xFract="0.12096161"
                        y3="1.43546515"
                        yFract="0.16281866"
                        z3="4.1142104"
                        zFract="0.20571052"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.39344668"
                        xFract="0.37374737"
                        y3="1.44701915"
                        yFract="0.16412918"
                        z3="4.0869498"
                        zFract="0.20434749"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.40130525"
                        xFract="0.62962375"
                        y3="1.45472419"
                        yFract="0.16500313"
                        z3="4.1075548"
                        zFract="0.20537774"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.29821685"
                        xFract="0.87606195"
                        y3="1.45527512"
                        yFract="0.16506562"
                        z3="4.1445344"
                        zFract="0.20722672"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.44314495"
                        xFract="0.12276731"
                        y3="4.40943894"
                        yFract="0.50014376"
                        z3="4.1288874"
                        zFract="0.20644437"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.38611912"
                        xFract="0.37312402"
                        y3="4.4080665"
                        yFract="0.49998809"
                        z3="4.0918682"
                        zFract="0.20459341"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.39931382"
                        xFract="0.62945434"
                        y3="4.39343578"
                        yFract="0.49832859"
                        z3="4.091865"
                        zFract="0.20459325"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.29415299"
                        xFract="0.87571624"
                        y3="4.39502192"
                        yFract="0.4985085"
                        z3="4.125796"
                        zFract="0.2062898"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.47124569"
                        xFract="0.12515782"
                        y3="7.29403916"
                        yFract="0.8273316"
                        z3="4.2010374"
                        zFract="0.21005187"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.32584778"
                        xFract="0.36799678"
                        y3="7.32735348"
                        yFract="0.8311103"
                        z3="4.124619"
                        zFract="0.20623095"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.40891799"
                        xFract="0.63027136"
                        y3="7.3874097"
                        yFract="0.83792222"
                        z3="4.084601"
                        zFract="0.20423005"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.33111768"
                        xFract="0.8788608"
                        y3="7.37005499"
                        yFract="0.83595375"
                        z3="4.1338396"
                        zFract="0.20669198"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="11.74558284"
                        xFract="0.99918834"
                        y3="0.00737849"
                        yFract="0.00083691"
                        z3="6.2564914"
                        zFract="0.31282457"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.92701283"
                        xFract="0.24899889"
                        y3="0.00693996"
                        yFract="0.00078717"
                        z3="6.141473"
                        zFract="0.30707365"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.89552265"
                        xFract="0.5015279"
                        y3="0.00364194"
                        yFract="0.00041309"
                        z3="6.1044342"
                        zFract="0.30522171"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.84247041"
                        xFract="0.75222264"
                        y3="0.00730848"
                        yFract="0.00082897"
                        z3="6.2414292"
                        zFract="0.31207146"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.72617136"
                        xFract="0.99753702"
                        y3="2.92504326"
                        yFract="0.33177512"
                        z3="6.2305946"
                        zFract="0.31152973"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="2.88603564"
                        xFract="0.24551299"
                        y3="2.85287267"
                        yFract="0.32358912"
                        z3="6.0841368"
                        zFract="0.30420684"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="5.89934554"
                        xFract="0.50185311"
                        y3="2.89563564"
                        yFract="0.32843954"
                        z3="6.0153202"
                        zFract="0.30076601"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.84099973"
                        xFract="0.75209753"
                        y3="2.9155976"
                        yFract="0.33070374"
                        z3="6.1903762"
                        zFract="0.30951881"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="11.69600207"
                        xFract="0.99497054"
                        y3="5.847184"
                        yFract="0.66322102"
                        z3="6.1947204"
                        zFract="0.30973602"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="2.90476108"
                        xFract="0.24710595"
                        y3="5.70004108"
                        yFract="0.64653123"
                        z3="6.2431708"
                        zFract="0.31215854"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="5.91719652"
                        xFract="0.50337168"
                        y3="5.93342732"
                        yFract="0.67300323"
                        z3="5.9769778"
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                  <atom elementType="Au"
                        id="a48"
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                        y3="5.9193276"
                        yFract="0.67140396"
                        z3="6.13691"
                        zFract="0.3068455"/>
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                        yFract="0.74972259"
                        z3="8.8829388"
                        zFract="0.44414694"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.46486278"
                        xFract="0.12461483"
                        y3="6.93113847"
                        yFract="0.78616933"
                        z3="8.4692384"
                        zFract="0.42346192"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.01973078"
                        xFract="0.25688634"
                        y3="7.77947432"
                        yFract="0.88239243"
                        z3="8.7572436"
                        zFract="0.43786218"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.28281205"
                        xFract="0.19419719"
                        y3="6.76403976"
                        yFract="0.76721604"
                        z3="10.0561082"
                        zFract="0.50280541"/>
                  <atom elementType="H"
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                        y3="5.68753246"
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                  <atom elementType="H"
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a14 a18" order="S"/>
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                  <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 a28" order="S"/>
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                  <bond atomRefs2="a16 a20" order="S"/>
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                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <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 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" 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="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a41" 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 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="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a59" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
               </bondArray>
               <formula concise="C4H10Au48N2">
                  <atomArray count="4 10 48 2" elementType="C H Au N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9530.4506</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="4">PAW_PBE Au 04Oct2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Au H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">196.966 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 10 4 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>
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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">-236.97432385</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-236.97138203</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-236.97285294</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1765</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4310081E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.755124</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.816343</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="Au"
                        id="a1"
                        x3="1.46939"
                        xFract="0.12499996"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.40817"
                        xFract="0.37499987"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="7.34695"
                        xFract="0.62499979"
                        y3="1.46939"
                        yFract="0.16666661"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="10.28573"
                        xFract="0.8749997"
                        y3="1.46939"
                        yFract="0.16666661"
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                  <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 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a41" 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 a61" order="S"/>
                  <bond atomRefs2="a51 a61" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
               </bondArray>
               <formula concise="C4H10Au48N2">
                  <atomArray count="4 10 48 2" elementType="C H Au N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9530.4506</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
