<?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 Jul 12 2022 11:36:42) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-11-09T02:49:40.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.5839</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.583900000087851</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.0937</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="2.89595531"
                        xFract="0.3333333"
                        y3="1.67202539"
                        yFract="0.16667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="0.00003881"
                        xFract="0.16667"
                        y3="3.34398356"
                        yFract="0.3333333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="2.895975"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="-0.00005792"
                        xFract="0.08333"
                        y3="1.67202539"
                        yFract="0.16667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="2.89601381"
                        xFract="0.41667"
                        y3="3.34398356"
                        yFract="0.3333333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="2.895975"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.4479875"
                        xFract="0.2500"
                        y3="2.50798792"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="-1.44804542"
                        xFract="0.08333"
                        y3="4.1800133"
                        yFract="0.41667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.34402042"
                        xFract="0.41667"
                        y3="0.83596253"
                        yFract="0.08333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="1.4479875"
                        xFract="0.2500"
                        y3="2.50798792"
                        yFract="0.2500"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="-1.4479875"
                        xFract="0.0000"
                        y3="2.50798792"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.44796781"
                        xFract="0.3333333"
                        y3="4.1800133"
                        yFract="0.41667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="1.44804542"
                        xFract="0.16667"
                        y3="0.83596253"
                        yFract="0.08333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="-1.4479875"
                        xFract="0.0000"
                        y3="2.50798792"
                        yFract="0.2500"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="5.79195"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="8.68786708"
                        xFract="0.83333"
                        y3="1.67202539"
                        yFract="0.16667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="5.79195058"
                        xFract="0.6666667"
                        y3="3.34398356"
                        yFract="0.3333333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="5.79195"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="8.687925"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="5.79189208"
                        xFract="0.58333"
                        y3="1.67202539"
                        yFract="0.16667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="8.68796381"
                        xFract="0.91667"
                        y3="3.34398356"
                        yFract="0.3333333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.687925"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="7.2399375"
                        xFract="0.7500"
                        y3="2.50798792"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.34390458"
                        xFract="0.58333"
                        y3="4.1800133"
                        yFract="0.41667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="10.13597042"
                        xFract="0.91667"
                        y3="0.83596253"
                        yFract="0.08333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="7.2399375"
                        xFract="0.7500"
                        y3="2.50798792"
                        yFract="0.2500"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="4.3439625"
                        xFract="0.5000"
                        y3="2.50798792"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="7.23987958"
                        xFract="0.83333"
                        y3="4.1800133"
                        yFract="0.41667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.23995719"
                        xFract="0.6666667"
                        y3="0.83596253"
                        yFract="0.08333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="4.3439625"
                        xFract="0.5000"
                        y3="2.50798792"
                        yFract="0.2500"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="-2.895975"
                        xFract="0.0000"
                        y3="5.01597584"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="-0.00000058"
                        xFract="0.3333333"
                        y3="6.68796812"
                        yFract="0.6666667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="-2.89591708"
                        xFract="0.16667"
                        y3="8.35992629"
                        yFract="0.83333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="-2.895975"
                        xFract="0.0000"
                        y3="5.01597584"
                        yFract="0.5000"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="5.01597584"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="-2.89601381"
                        xFract="0.08333"
                        y3="6.68796812"
                        yFract="0.6666667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="0.00005792"
                        xFract="0.41667"
                        y3="8.35992629"
                        yFract="0.83333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="5.01597584"
                        yFract="0.5000"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="-1.4479875"
                        xFract="0.2500"
                        y3="7.52396376"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="-4.34402042"
                        xFract="0.08333"
                        y3="9.19598914"
                        yFract="0.91667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="1.44804542"
                        xFract="0.41667"
                        y3="5.85193837"
                        yFract="0.58333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="-1.4479875"
                        xFract="0.2500"
                        y3="7.52396376"
                        yFract="0.7500"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="-4.3439625"
                        xFract="0.0000"
                        y3="7.52396376"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="-1.44800719"
                        xFract="0.3333333"
                        y3="9.19598914"
                        yFract="0.91667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="-1.44792958"
                        xFract="0.16667"
                        y3="5.85193837"
                        yFract="0.58333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a48"
                        x3="-4.3439625"
                        xFract="0.0000"
                        y3="7.52396376"
                        yFract="0.7500"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a49"
                        x3="2.895975"
                        xFract="0.5000"
                        y3="5.01597584"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a50"
                        x3="5.79191119"
                        xFract="0.83333"
                        y3="6.68796812"
                        yFract="0.6666667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a51"
                        x3="2.89599469"
                        xFract="0.6666667"
                        y3="8.35992629"
                        yFract="0.83333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a52"
                        x3="2.895975"
                        xFract="0.5000"
                        y3="5.01597584"
                        yFract="0.5000"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a53"
                        x3="5.79195"
                        xFract="0.7500"
                        y3="5.01597584"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a54"
                        x3="2.89593619"
                        xFract="0.58333"
                        y3="6.68796812"
                        yFract="0.6666667"
                        z3="2.36457152"
                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a55"
                        x3="5.79200792"
                        xFract="0.91667"
                        y3="8.35992629"
                        yFract="0.83333"
                        z3="4.72914304"
                        zFract="0.27666"/>
                  <atom elementType="Au"
                        id="a56"
                        x3="5.79195"
                        xFract="0.7500"
                        y3="5.01597584"
                        yFract="0.5000"
                        z3="7.09371456"
                        zFract="0.41499"/>
                  <atom elementType="Au"
                        id="a57"
                        x3="4.3439625"
                        xFract="0.7500"
                        y3="7.52396376"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a58"
                        x3="1.44792958"
                        xFract="0.58333"
                        y3="9.19598914"
                        yFract="0.91667"
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                        zFract="0.13833"/>
                  <atom elementType="Au"
                        id="a59"
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                        xFract="0.91667"
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                        yFract="0.58333"
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                  <atom elementType="Au"
                        id="a60"
                        x3="4.3439625"
                        xFract="0.7500"
                        y3="7.52396376"
                        yFract="0.7500"
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                        id="a61"
                        x3="1.4479875"
                        xFract="0.5000"
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                        id="a62"
                        x3="4.34390458"
                        xFract="0.83333"
                        y3="9.19598914"
                        yFract="0.91667"
                        z3="2.36457152"
                        zFract="0.13833"/>
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                        id="a63"
                        x3="4.34398219"
                        xFract="0.6666667"
                        y3="5.85193837"
                        yFract="0.58333"
                        z3="4.72914304"
                        zFract="0.27666"/>
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                        id="a64"
                        x3="1.4479875"
                        xFract="0.5000"
                        y3="7.52396376"
                        yFract="0.7500"
                        z3="7.09371456"
                        zFract="0.41499"/>
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                        x3="0.04702542"
                        xFract="0.32655"
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                        yFract="0.6449809"
                        z3="7.4925499"
                        zFract="0.4383223"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
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                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
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                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a63" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
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                  <bond atomRefs2="a8 a12" order="S"/>
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                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
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                  <bond atomRefs2="a10 a13" order="S"/>
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                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
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                  <bond atomRefs2="a14 a54" order="S"/>
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                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
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                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
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                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
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                  <bond atomRefs2="a32 a52" order="S"/>
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                  <bond atomRefs2="a33 a41" order="S"/>
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                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
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                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a50 a63" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a63" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a63" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a64" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a54 a63" order="S"/>
                  <bond atomRefs2="a55 a63" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
               </bondArray>
               <formula concise="HAu64">
                  <atomArray count="1 64" elementType="H Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">12605.859199999984</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">400</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">0.5000</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">705.0000</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">0.10</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>
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Au 04Oct2007|PAW_PBE H 15Jun2001</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 1</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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0.007001 -0.335721 -0.045405 -0.025736 0.355125 0.005577 0.001913 -0.006886 0.002534 -0.005161 0.013046 -0.006159 0.003078 -0.008689</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">-229.87480838</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-229.59742820</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-229.73611829</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.7701</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1090132E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.5839</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.583900000087851</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.0937</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">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="2.89596"
                        xFract="0.33333394"
                        y3="1.67203"
                        yFract="0.16667046"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="0.00084"
                        xFract="0.1672982"
                        y3="3.3552"
                        yFract="0.33445137"
                        z3="4.74136"
                        zFract="0.27737471"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="0.0027"
                        xFract="-0.00019505"
                        y3="-0.00859"
                        yFract="-0.00085626"
                        z3="7.25187"
                        zFract="0.42424226"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="2.89597"
                        xFract="0.24999957"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="-0.00006"
                        xFract="0.08333005"
                        y3="1.67203"
                        yFract="0.16667046"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="2.89632"
                        xFract="0.41606178"
                        y3="3.33125"
                        yFract="0.332064"
                        z3="4.72294"
                        zFract="0.27629712"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="2.88516"
                        xFract="0.24925129"
                        y3="0.00371"
                        yFract="0.00036982"
                        z3="7.21457"
                        zFract="0.42206017"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.44799"
                        xFract="0.25000032"
                        y3="2.50799"
                        yFract="0.25000021"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="-1.44805"
                        xFract="0.08332944"
                        y3="4.18001"
                        yFract="0.41666967"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.33724"
                        xFract="0.4161902"
                        y3="0.83808"
                        yFract="0.08354107"
                        z3="4.72061"
                        zFract="0.27616081"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="1.45401"
                        xFract="0.24921717"
                        y3="2.48185"
                        yFract="0.24739453"
                        z3="7.2175"
                        zFract="0.42223158"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="-1.44799"
                        xFract="-0.00000011"
                        y3="2.50799"
                        yFract="0.25000021"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="1.44797"
                        xFract="0.33333332"
                        y3="4.18001"
                        yFract="0.41666967"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="1.44115"
                        xFract="0.16552587"
                        y3="0.82495"
                        yFract="0.08223225"
                        z3="4.71633"
                        zFract="0.27591042"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="-1.44955"
                        xFract="-0.00156222"
                        y3="2.47935"
                        yFract="0.24714533"
                        z3="7.21671"
                        zFract="0.42218537"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="5.79195"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="8.68787"
                        xFract="0.83333048"
                        y3="1.67203"
                        yFract="0.16667046"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="5.7918"
                        xFract="0.66654387"
                        y3="3.34178"
                        yFract="0.33311365"
                        z3="4.73134"
                        zFract="0.27678852"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="5.79497"
                        xFract="0.50143795"
                        y3="0.02362"
                        yFract="0.00235448"
                        z3="7.17314"
                        zFract="0.41963647"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="8.68792"
                        xFract="0.74999957"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="5.79189"
                        xFract="0.58333005"
                        y3="1.67203"
                        yFract="0.16667046"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="8.6883"
                        xFract="0.91604194"
                        y3="3.3308"
                        yFract="0.33201914"
                        z3="4.7222"
                        zFract="0.27625382"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.70318"
                        xFract="0.75146095"
                        y3="0.00289"
                        yFract="0.00028808"
                        z3="7.21549"
                        zFract="0.422114"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="7.23994"
                        xFract="0.75000032"
                        y3="2.50799"
                        yFract="0.25000021"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.3439"
                        xFract="0.58332944"
                        y3="4.18001"
                        yFract="0.41666967"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="10.14548"
                        xFract="0.91697146"
                        y3="0.82554"
                        yFract="0.08229107"
                        z3="4.71638"
                        zFract="0.27591335"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="7.24164"
                        xFract="0.74974336"
                        y3="2.49989"
                        yFract="0.24919279"
                        z3="7.23824"
                        zFract="0.42344489"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="4.34396"
                        xFract="0.49999989"
                        y3="2.50799"
                        yFract="0.25000021"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="7.23988"
                        xFract="0.83332987"
                        y3="4.18001"
                        yFract="0.41666967"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.2488"
                        xFract="0.66755953"
                        y3="0.83856"
                        yFract="0.08358892"
                        z3="4.72023"
                        zFract="0.27613858"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="4.34816"
                        xFract="0.49993782"
                        y3="2.49947"
                        yFract="0.24915092"
                        z3="7.23766"
                        zFract="0.42341096"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="-2.89597"
                        xFract="0.00000064"
                        y3="5.01598"
                        yFract="0.50000041"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="-0.0000"
                        xFract="0.33333344"
                        y3="6.68797"
                        yFract="0.66666689"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="-2.87785"
                        xFract="0.16753159"
                        y3="8.34592"
                        yFract="0.83193383"
                        z3="4.74349"
                        zFract="0.27749931"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="-2.92153"
                        xFract="-0.00341002"
                        y3="4.99182"
                        yFract="0.49759211"
                        z3="7.17324"
                        zFract="0.41964232"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="0.0000"
                        xFract="0.25000021"
                        y3="5.01598"
                        yFract="0.50000041"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="-2.89601"
                        xFract="0.08333042"
                        y3="6.68797"
                        yFract="0.66666689"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="0.00117"
                        xFract="0.41686637"
                        y3="8.36194"
                        yFract="0.83353073"
                        z3="4.70537"
                        zFract="0.27526925"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="0.00175"
                        xFract="0.24632052"
                        y3="4.93912"
                        yFract="0.49233889"
                        z3="7.25255"
                        zFract="0.42428205"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="-1.44799"
                        xFract="0.2499996"
                        y3="7.52396"
                        yFract="0.74999963"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="-4.34402"
                        xFract="0.08333008"
                        y3="9.19599"
                        yFract="0.91667009"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="1.45257"
                        xFract="0.41668238"
                        y3="5.84435"
                        yFract="0.58257358"
                        z3="4.71295"
                        zFract="0.27571269"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="-1.50276"
                        xFract="0.24657233"
                        y3="7.55006"
                        yFract="0.75260131"
                        z3="7.24788"
                        zFract="0.42400885"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="-4.34396"
                        xFract="0.00000003"
                        y3="7.52396"
                        yFract="0.74999963"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="-1.44801"
                        xFract="0.3333331"
                        y3="9.19599"
                        yFract="0.91667009"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="-1.45088"
                        xFract="0.16598227"
                        y3="5.84325"
                        yFract="0.58246393"
                        z3="4.71304"
                        zFract="0.27571795"/>
                  <atom elementType="Au"
                        id="a48"
                        x3="-4.36104"
                        xFract="-0.00170021"
                        y3="7.51943"
                        yFract="0.74954807"
                        z3="7.21538"
                        zFract="0.42210756"/>
                  <atom elementType="Au"
                        id="a49"
                        x3="2.89598"
                        xFract="0.50000064"
                        y3="5.01598"
                        yFract="0.50000041"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a50"
                        x3="5.79191"
                        xFract="0.83332999"
                        y3="6.68797"
                        yFract="0.66666689"
                        z3="2.36457"
                        zFract="0.13832991"/>
                  <atom elementType="Au"
                        id="a51"
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         </module>
      </module>
   </module>
</module>
