<?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">2022-09-17T01:31:50.000</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="1.4469254"
                        xFract="0.12308891"
                        y3="1.46577169"
                        yFract="0.1662562"
                        z3="4.1240906"
                        zFract="0.20620453"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.4119905"
                        xFract="0.37532488"
                        y3="1.46881861"
                        yFract="0.1666018"
                        z3="4.119785"
                        zFract="0.20598925"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.36043116"
                        xFract="0.62614662"
                        y3="1.47516241"
                        yFract="0.16732135"
                        z3="4.1382066"
                        zFract="0.20691033"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.27764539"
                        xFract="0.87431195"
                        y3="1.47253594"
                        yFract="0.16702344"
                        z3="4.1503622"
                        zFract="0.20751811"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.46171628"
                        xFract="0.12434716"
                        y3="4.41630308"
                        yFract="0.50092233"
                        z3="4.148714"
                        zFract="0.2074357"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.39578466"
                        xFract="0.37394626"
                        y3="4.42583592"
                        yFract="0.5020036"
                        z3="4.1562376"
                        zFract="0.20781188"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.35459051"
                        xFract="0.62564976"
                        y3="4.39973884"
                        yFract="0.49904352"
                        z3="4.129398"
                        zFract="0.2064699"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.28374512"
                        xFract="0.87483085"
                        y3="4.40600374"
                        yFract="0.49975412"
                        z3="4.134749"
                        zFract="0.20673745"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.46277331"
                        xFract="0.12443708"
                        y3="7.34206945"
                        yFract="0.83277947"
                        z3="4.1528066"
                        zFract="0.20764033"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.39357657"
                        xFract="0.37375842"
                        y3="7.34054272"
                        yFract="0.8326063"
                        z3="4.1560554"
                        zFract="0.20780277"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.35828867"
                        xFract="0.62596436"
                        y3="7.36579264"
                        yFract="0.83547029"
                        z3="4.1259008"
                        zFract="0.20629504"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.28550498"
                        xFract="0.87498056"
                        y3="7.35596445"
                        yFract="0.83435552"
                        z3="4.135907"
                        zFract="0.20679535"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="11.74469333"
                        xFract="0.99911267"
                        y3="0.00526591"
                        yFract="0.00059729"
                        z3="6.204118"
                        zFract="0.3102059"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.93051233"
                        xFract="0.24929659"
                        y3="0.02231328"
                        yFract="0.0025309"
                        z3="6.1796684"
                        zFract="0.30898342"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.88039498"
                        xFract="0.500241"
                        y3="0.02026542"
                        yFract="0.00229862"
                        z3="6.1853522"
                        zFract="0.30926761"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.81610884"
                        xFract="0.74998008"
                        y3="0.00094802"
                        yFract="0.00010753"
                        z3="6.2090216"
                        zFract="0.31045108"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.74545459"
                        xFract="0.99917743"
                        y3="2.94447395"
                        yFract="0.33397906"
                        z3="6.203533"
                        zFract="0.31017665"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="2.93138515"
                        xFract="0.24937084"
                        y3="2.90955329"
                        yFract="0.33001816"
                        z3="6.1574732"
                        zFract="0.30787366"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="5.87648076"
                        xFract="0.49990802"
                        y3="2.94100736"
                        yFract="0.33358586"
                        z3="6.1916362"
                        zFract="0.30958181"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.81401266"
                        xFract="0.74980176"
                        y3="2.94869186"
                        yFract="0.33445748"
                        z3="6.21431"
                        zFract="0.3107155"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="11.69419613"
                        xFract="0.99481691"
                        y3="5.88069456"
                        yFract="0.66702198"
                        z3="6.2179788"
                        zFract="0.31089894"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="2.8317372"
                        xFract="0.24089386"
                        y3="5.87862087"
                        yFract="0.66678677"
                        z3="6.2166818"
                        zFract="0.31083409"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="5.94099429"
                        xFract="0.50539614"
                        y3="5.89274113"
                        yFract="0.66838837"
                        z3="6.1304452"
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                  <atom elementType="Au"
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                        yFract="0.66719329"
                        z3="6.2156146"
                        zFract="0.31078073"/>
                  <atom elementType="H"
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                        zFract="0.43456342"/>
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                        y3="4.54822845"
                        yFract="0.51588606"
                        z3="10.3025484"
                        zFract="0.51512742"/>
                  <atom elementType="H"
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                        y3="3.07403363"
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                  <atom elementType="H"
                        id="a52"
                        x3="6.19528231"
                        xFract="0.52702824"
                        y3="6.49713547"
                        yFract="0.73694223"
                        z3="9.3354198"
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                  <atom elementType="H"
                        id="a53"
                        x3="7.13142077"
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
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                  <bond atomRefs2="a20 a28" order="S"/>
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                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a31" 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 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" 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="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C3H7Au48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Au N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9520.4326</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">558.0000</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 Au 04Oct2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Au H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">196.966 1.000 12.011 14.001 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.000 1.000 4.000 5.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 7 3 1 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">-216.02276052</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-216.02122377</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-216.02199214</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.1116</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1816678E-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"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="1.46939"
                        xFract="0.12499996"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="4.40817"
                        xFract="0.37499987"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.34695"
                        xFract="0.62499979"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="10.28573"
                        xFract="0.8749997"
                        y3="4.40817"
                        yFract="0.49999983"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.46939"
                        xFract="0.12499996"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="4.40817"
                        xFract="0.37499987"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="7.34695"
                        xFract="0.62499979"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="10.28573"
                        xFract="0.8749997"
                        y3="7.34695"
                        yFract="0.83333305"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="2.93878"
                        xFract="0.24999991"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.87756"
                        xFract="0.49999983"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="8.81634"
                        xFract="0.74999974"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="2.93878"
                        xFract="0.24999991"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="5.87756"
                        xFract="0.49999983"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="8.81634"
                        xFract="0.74999974"
                        y3="2.93878"
                        yFract="0.33333322"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="2.93878"
                        xFract="0.24999991"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="5.87756"
                        xFract="0.49999983"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.81634"
                        xFract="0.74999974"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="1.4445"
                        xFract="0.12288258"
                        y3="1.46252"
                        yFract="0.16588738"
                        z3="4.12266"
                        zFract="0.206133"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.41036"
                        xFract="0.37518617"
                        y3="1.46559"
                        yFract="0.16623559"
                        z3="4.11966"
                        zFract="0.205983"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.35919"
                        xFract="0.62604104"
                        y3="1.47131"
                        yFract="0.16688439"
                        z3="4.13567"
                        zFract="0.2067835"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.27656"
                        xFract="0.87421962"
                        y3="1.46933"
                        yFract="0.1666598"
                        z3="4.14932"
                        zFract="0.207466"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.45964"
                        xFract="0.12417053"
                        y3="4.40911"
                        yFract="0.50010645"
                        z3="4.14423"
                        zFract="0.2072115"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.3994"
                        xFract="0.37425381"
                        y3="4.42764"
                        yFract="0.50220823"
                        z3="4.16294"
                        zFract="0.208147"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.35348"
                        xFract="0.62555529"
                        y3="4.39931"
                        yFract="0.49899488"
                        z3="4.13217"
                        zFract="0.2066085"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.28145"
                        xFract="0.87463561"
                        y3="4.40178"
                        yFract="0.49927504"
                        z3="4.13438"
                        zFract="0.206719"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.4608"
                        xFract="0.12426921"
                        y3="7.34219"
                        yFract="0.83279314"
                        z3="4.14674"
                        zFract="0.207337"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.39931"
                        xFract="0.37424616"
                        y3="7.33249"
                        yFract="0.83169291"
                        z3="4.16298"
                        zFract="0.208149"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.35482"
                        xFract="0.62566928"
                        y3="7.35888"
                        yFract="0.83468622"
                        z3="4.13172"
                        zFract="0.206586"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.2823"
                        xFract="0.87470791"
                        y3="7.35308"
                        yFract="0.83402835"
                        z3="4.13366"
                        zFract="0.206683"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="11.74168"
                        xFract="0.99885633"
                        y3="-0.00218"
                        yFract="-0.00024727"
                        z3="6.20382"
                        zFract="0.310191"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.92566"
                        xFract="0.24888381"
                        y3="0.0152"
                        yFract="0.00172407"
                        z3="6.1816"
                        zFract="0.30908"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.87779"
                        xFract="0.5000194"
                        y3="0.01529"
                        yFract="0.00173428"
                        z3="6.18631"
                        zFract="0.3093155"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.81484"
                        xFract="0.74987214"
                        y3="-0.00145"
                        yFract="-0.00016447"
                        z3="6.20993"
                        zFract="0.3104965"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.7403"
                        xFract="0.99873893"
                        y3="2.93719"
                        yFract="0.33315287"
                        z3="6.20323"
                        zFract="0.3101615"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="2.92499"
                        xFract="0.24882681"
                        y3="2.90414"
                        yFract="0.32940415"
                        z3="6.15592"
                        zFract="0.307796"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="5.87575"
                        xFract="0.49984585"
                        y3="2.92973"
                        yFract="0.33230672"
                        z3="6.18713"
                        zFract="0.3093565"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.81079"
                        xFract="0.74952761"
                        y3="2.94425"
                        yFract="0.33395366"
                        z3="6.21455"
                        zFract="0.3107275"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="11.69444"
                        xFract="0.99483766"
                        y3="5.87442"
                        yFract="0.66631028"
                        z3="6.21989"
                        zFract="0.3109945"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="2.81508"
                        xFract="0.23947684"
                        y3="5.87938"
                        yFract="0.66687287"
                        z3="6.20903"
                        zFract="0.3104515"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="5.9683"
                        xFract="0.50771902"
                        y3="5.88495"
                        yFract="0.66750466"
                        z3="6.15107"
                        zFract="0.3075535"/>
                  <atom elementType="Au"
                        id="a48"
                        x3="8.84385"
                        xFract="0.75234"
                        y3="5.87734"
                        yFract="0.66664149"
                        z3="6.21858"
                        zFract="0.310929"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.79807"
                        xFract="0.23802982"
                        y3="3.4796"
                        yFract="0.39467611"
                        z3="8.63423"
                        zFract="0.4317115"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.18473"
                        xFract="0.18585342"
                        y3="4.74195"
                        yFract="0.53785906"
                        z3="9.71795"
                        zFract="0.4858975"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.19866"
                        xFract="0.27210772"
                        y3="3.40771"
                        yFract="0.38652194"
                        z3="10.38337"
                        zFract="0.5191685"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.46902"
                        xFract="0.55031491"
                        y3="6.29669"
                        yFract="0.71420656"
                        z3="9.28268"
                        zFract="0.464134"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.24747"
                        xFract="0.61653709"
                        y3="4.77227"
                        yFract="0.54129813"
                        z3="8.78524"
                        zFract="0.439262"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.26474"
                        xFract="0.61800624"
                        y3="5.26101"
                        yFract="0.59673382"
                        z3="10.51438"
                        zFract="0.525719"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.39996"
                        xFract="0.45937074"
                        y3="3.76225"
                        yFract="0.42673589"
                        z3="10.4132"
                        zFract="0.52066"/>
                  <atom elementType="C"
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                        zFract="0.460373"/>
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                        x3="6.67166"
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                        yFract="0.59693118"
                        z3="9.58968"
                        zFract="0.479484"/>
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                        x3="3.04364"
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                        y3="4.08342"
                        yFract="0.46316483"
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                        zFract="0.4765045"/>
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                        y3="4.58947"
                        yFract="0.52056391"
                        z3="9.82754"
                        zFract="0.491377"/>
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                        yFract="0.66711901"
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                        zFract="0.4200055"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a22" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
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                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a8 a12" order="S"/>
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                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a28" 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 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <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 a32" order="S"/>
                  <bond atomRefs2="a24 a31" 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 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" 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="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
               </bondArray>
               <formula concise="C3H7Au48NO">
                  <atomArray count="3 7 48 1 1" elementType="C H Au N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9520.4326</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
