<?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">2022-09-17T05:13:43.000</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="1.47469688"
                        xFract="0.12545141"
                        y3="1.4864669"
                        yFract="0.16860357"
                        z3="4.1495866"
                        zFract="0.20747933"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.40744656"
                        xFract="0.37493833"
                        y3="1.4926029"
                        yFract="0.16929955"
                        z3="4.1657748"
                        zFract="0.20828874"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.34688173"
                        xFract="0.62499398"
                        y3="1.47393932"
                        yFract="0.16718262"
                        z3="4.148963"
                        zFract="0.20744815"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.28090802"
                        xFract="0.8745895"
                        y3="1.4688165"
                        yFract="0.16660156"
                        z3="4.1323008"
                        zFract="0.20661504"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.4701413"
                        xFract="0.12506387"
                        y3="4.41028866"
                        yFract="0.50024014"
                        z3="4.1422814"
                        zFract="0.20711407"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.41057554"
                        xFract="0.37520451"
                        y3="4.39284526"
                        yFract="0.49826161"
                        z3="4.1666156"
                        zFract="0.20833078"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.36032101"
                        xFract="0.62613725"
                        y3="4.40960072"
                        yFract="0.50016211"
                        z3="4.139764"
                        zFract="0.2069882"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.28631561"
                        xFract="0.87504952"
                        y3="4.41771255"
                        yFract="0.5010822"
                        z3="4.1333642"
                        zFract="0.20666821"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.45266108"
                        xFract="0.12357684"
                        y3="7.35614492"
                        yFract="0.83437599"
                        z3="4.1211644"
                        zFract="0.20605822"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.41663272"
                        xFract="0.37571979"
                        y3="7.36542773"
                        yFract="0.8354289"
                        z3="4.1145998"
                        zFract="0.20572999"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.37761703"
                        xFract="0.62760861"
                        y3="7.35222032"
                        yFract="0.83393084"
                        z3="4.1250294"
                        zFract="0.20625147"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.28624685"
                        xFract="0.87504367"
                        y3="7.352254"
                        yFract="0.83393466"
                        z3="4.1504374"
                        zFract="0.20752187"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="0.00038851"
                        xFract="0.00003305"
                        y3="0.01109616"
                        yFract="0.00125859"
                        z3="6.200987"
                        zFract="0.31004935"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.93219014"
                        xFract="0.24943932"
                        y3="8.81394178"
                        yFract="0.99972764"
                        z3="6.187755"
                        zFract="0.30938775"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.88932218"
                        xFract="0.50100043"
                        y3="8.80639437"
                        yFract="0.99887157"
                        z3="6.1959866"
                        zFract="0.30979933"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.82390201"
                        xFract="0.75064304"
                        y3="0.00922824"
                        yFract="0.00104672"
                        z3="6.2062324"
                        zFract="0.31031162"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.71891657"
                        xFract="0.99691986"
                        y3="2.94586834"
                        yFract="0.33413722"
                        z3="6.204759"
                        zFract="0.31023795"/>
                  <atom elementType="Au"
                        id="a42"
                        x3="2.87719426"
                        xFract="0.24476086"
                        y3="2.94214326"
                        yFract="0.3337147"
                        z3="6.2239184"
                        zFract="0.31119592"/>
                  <atom elementType="Au"
                        id="a43"
                        x3="5.94345476"
                        xFract="0.50560545"
                        y3="2.93868884"
                        yFract="0.33332288"
                        z3="6.2119246"
                        zFract="0.31059623"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.84527448"
                        xFract="0.75246118"
                        y3="2.93954103"
                        yFract="0.33341954"
                        z3="6.2124608"
                        zFract="0.31062304"/>
                  <atom elementType="Au"
                        id="a45"
                        x3="0.00334786"
                        xFract="0.0002848"
                        y3="5.88576176"
                        yFract="0.66759673"
                        z3="6.203383"
                        zFract="0.31016915"/>
                  <atom elementType="Au"
                        id="a46"
                        x3="2.93827294"
                        xFract="0.24995678"
                        y3="5.9306961"
                        yFract="0.67269344"
                        z3="6.1458814"
                        zFract="0.30729407"/>
                  <atom elementType="Au"
                        id="a47"
                        x3="5.90062144"
                        xFract="0.50196165"
                        y3="5.9141882"
                        yFract="0.67082102"
                        z3="6.1595988"
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                  <atom elementType="Au"
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                        yFract="0.66693342"
                        z3="6.2123156"
                        zFract="0.31061578"/>
                  <atom elementType="H"
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                        yFract="0.23039194"
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                        id="a50"
                        x3="5.45912778"
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                        y3="1.74780641"
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                  <atom elementType="H"
                        id="a51"
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                  <atom elementType="H"
                        id="a52"
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                        xFract="0.3834986"
                        y3="5.85599487"
                        yFract="0.6642204"
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                  <atom elementType="H"
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                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a24" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
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                  <bond atomRefs2="a22 a34" order="S"/>
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                  <bond atomRefs2="a22 a30" order="S"/>
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                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" 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 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C4H5Au48N">
                  <atomArray count="4 5 48 1" elementType="C H Au N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9516.4439</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">554.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Au 04Oct2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Au H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">196.966 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 5 4 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">-210.08113298</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-210.07759691</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-210.07936495</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0369</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3792864E-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"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.87756"
                        yFract="0.66666644"
                        z3="2.07803"
                        zFract="0.1039015"/>
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                        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="1.47415"
                        xFract="0.12540489"
                        y3="1.48318"
                        yFract="0.16823075"
                        z3="4.15119"
                        zFract="0.2075595"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="4.40736"
                        xFract="0.37493097"
                        y3="1.49382"
                        yFract="0.1694376"
                        z3="4.16884"
                        zFract="0.208442"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="7.34562"
                        xFract="0.62488665"
                        y3="1.47825"
                        yFract="0.16767156"
                        z3="4.14719"
                        zFract="0.2073595"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="10.28609"
                        xFract="0.87503033"
                        y3="1.46879"
                        yFract="0.16659855"
                        z3="4.1333"
                        zFract="0.206665"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="1.46622"
                        xFract="0.12473029"
                        y3="4.40844"
                        yFract="0.50003045"
                        z3="4.14342"
                        zFract="0.207171"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="4.40707"
                        xFract="0.3749063"
                        y3="4.39443"
                        yFract="0.49844136"
                        z3="4.16757"
                        zFract="0.2083785"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="7.3553"
                        xFract="0.62571012"
                        y3="4.41157"
                        yFract="0.50038548"
                        z3="4.13945"
                        zFract="0.2069725"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="10.28704"
                        xFract="0.87511114"
                        y3="4.41701"
                        yFract="0.50100251"
                        z3="4.13423"
                        zFract="0.2067115"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="1.45044"
                        xFract="0.12338789"
                        y3="7.35579"
                        yFract="0.83433573"
                        z3="4.12285"
                        zFract="0.2061425"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="4.41266"
                        xFract="0.37538183"
                        y3="7.36398"
                        yFract="0.83526469"
                        z3="4.11597"
                        zFract="0.2057985"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="7.36872"
                        xFract="0.62685175"
                        y3="7.35448"
                        yFract="0.83418715"
                        z3="4.12493"
                        zFract="0.2062465"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="10.28543"
                        xFract="0.87497418"
                        y3="7.35255"
                        yFract="0.83396823"
                        z3="4.14818"
                        zFract="0.207409"/>
                  <atom elementType="Au"
                        id="a37"
                        x3="-0.00139"
                        xFract="-0.00011825"
                        y3="0.01036"
                        yFract="0.00117509"
                        z3="6.20291"
                        zFract="0.3101455"/>
                  <atom elementType="Au"
                        id="a38"
                        x3="2.93335"
                        xFract="0.24953799"
                        y3="8.80803"
                        yFract="0.99905709"
                        z3="6.19213"
                        zFract="0.3096065"/>
                  <atom elementType="Au"
                        id="a39"
                        x3="5.88949"
                        xFract="0.50101471"
                        y3="8.81021"
                        yFract="0.99930436"
                        z3="6.19332"
                        zFract="0.309666"/>
                  <atom elementType="Au"
                        id="a40"
                        x3="8.82248"
                        xFract="0.75052207"
                        y3="0.0089"
                        yFract="0.00100949"
                        z3="6.20506"
                        zFract="0.310253"/>
                  <atom elementType="Au"
                        id="a41"
                        x3="11.71482"
                        xFract="0.99657137"
                        y3="2.9455"
                        yFract="0.33409544"
                        z3="6.20841"
                        zFract="0.3104205"/>
                  <atom elementType="Au"
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                        xFract="0.24405527"
                        y3="2.93859"
                        yFract="0.33331167"
                        z3="6.22704"
                        zFract="0.311352"/>
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                        x3="5.94685"
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                        y3="2.94446"
                        yFract="0.33397748"
                        z3="6.21027"
                        zFract="0.3105135"/>
                  <atom elementType="Au"
                        id="a44"
                        x3="8.8433"
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                        y3="2.94094"
                        yFract="0.33357822"
                        z3="6.21519"
                        zFract="0.3107595"/>
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                        id="a45"
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                        xFract="-0.00025266"
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                        yFract="0.66771336"
                        z3="6.20324"
                        zFract="0.310162"/>
                  <atom elementType="Au"
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                        xFract="0.24928108"
                        y3="5.9267"
                        yFract="0.67224018"
                        z3="6.15096"
                        zFract="0.307548"/>
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                        y3="5.91832"
                        yFract="0.67128967"
                        z3="6.15826"
                        zFract="0.307913"/>
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                        xFract="0.75072879"
                        y3="5.88176"
                        yFract="0.66714283"
                        z3="6.20656"
                        zFract="0.310328"/>
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                        xFract="0.23352029"
                        y3="2.01926"
                        yFract="0.22903601"
                        z3="8.92155"
                        zFract="0.4460775"/>
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                        xFract="0.46476753"
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                        yFract="0.19733579"
                        z3="8.94296"
                        zFract="0.447148"/>
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                        y3="4.71633"
                        yFract="0.5349531"
                        z3="9.01601"
                        zFract="0.4508005"/>
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                        yFract="0.66323191"
                        z3="9.03956"
                        zFract="0.451978"/>
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                        yFract="0.48558682"
                        z3="9.12045"
                        zFract="0.4560225"/>
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                        yFract="0.31954746"
                        z3="8.88612"
                        zFract="0.444306"/>
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                        yFract="0.30302133"
                        z3="8.93156"
                        zFract="0.446578"/>
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                        y3="4.18285"
                        yFract="0.47444275"
                        z3="8.99037"
                        zFract="0.4495185"/>
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                        x3="5.4470"
                        xFract="0.4633724"
                        y3="3.94803"
                        yFract="0.44780812"
                        z3="9.04595"
                        zFract="0.4522975"/>
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                        xFract="0.37456942"
                        y3="4.8397"
                        yFract="0.54894643"
                        z3="9.10003"
                        zFract="0.4550015"/>
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                  <bond atomRefs2="a6 a10" order="S"/>
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                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
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                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
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                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" 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 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C4H5Au48N">
                  <atomArray count="4 5 48 1" elementType="C H Au N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">9516.4439</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
