<?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">2021-10-29T12:35:45.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.499384869541027</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">60.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.0000"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="3.49979492"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a3"
                        x3="3.49979497"
                        xFract="0.16666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a4"
                        x3="6.12464119"
                        xFract="0.5000"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="8.74948736"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="8.74948741"
                        xFract="0.66666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="3.49979497"
                        xFract="0.0000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a8"
                        x3="6.12464114"
                        xFract="0.33333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a9"
                        x3="6.12464119"
                        xFract="0.16666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a10"
                        x3="8.74948741"
                        xFract="0.5000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a11"
                        x3="11.37433357"
                        xFract="0.83333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a12"
                        x3="11.37433363"
                        xFract="0.66666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cd"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a14"
                        x3="2.62484627"
                        xFract="0.16666667"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a15"
                        x3="5.24969238"
                        xFract="0.33333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a16"
                        x3="5.24969243"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a17"
                        x3="7.8745387"
                        xFract="0.66666667"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a18"
                        x3="10.49938482"
                        xFract="0.83333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a19"
                        x3="2.62484622"
                        xFract="0.0000"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a20"
                        x3="5.24969249"
                        xFract="0.16666667"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a21"
                        x3="7.8745386"
                        xFract="0.33333333"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a22"
                        x3="7.87453865"
                        xFract="0.5000"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a23"
                        x3="10.49938492"
                        xFract="0.66666667"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a24"
                        x3="13.12423103"
                        xFract="0.83333333"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
                  <atom elementType="Cd"
                        id="a25"
                        x3="0.90377624"
                        xFract="0.00428259"
                        y3="1.48750545"
                        yFract="0.16359276"
                        z3="5.6982312"
                        zFract="0.28491156"/>
                  <atom elementType="Cd"
                        id="a26"
                        x3="3.51221506"
                        xFract="0.33334477"
                        y3="0.02130428"
                        yFract="0.002343"
                        z3="5.7432292"
                        zFract="0.28716146"/>
                  <atom elementType="Cd"
                        id="a27"
                        x3="3.48143585"
                        xFract="0.16519644"
                        y3="3.0258492"
                        yFract="0.33277661"
                        z3="5.7217278"
                        zFract="0.28608639"/>
                  <atom elementType="Cd"
                        id="a28"
                        x3="6.12669576"
                        xFract="0.50026375"
                        y3="1.51421791"
                        yFract="0.16653054"
                        z3="5.7131474"
                        zFract="0.28565737"/>
                  <atom elementType="Cd"
                        id="a29"
                        x3="14.00459926"
                        xFract="0.83470453"
                        y3="9.0771849"
                        yFract="0.99828994"
                        z3="5.7531536"
                        zFract="0.28765768"/>
                  <atom elementType="Cd"
                        id="a30"
                        x3="8.77441442"
                        xFract="0.67166466"
                        y3="2.98319537"
                        yFract="0.32808563"
                        z3="5.5403266"
                        zFract="0.27701633"/>
                  <atom elementType="Cd"
                        id="a31"
                        x3="13.9742627"
                        xFract="0.99690314"
                        y3="6.07498281"
                        yFract="0.66811399"
                        z3="5.7282134"
                        zFract="0.28641067"/>
                  <atom elementType="Cd"
                        id="a32"
                        x3="6.07104965"
                        xFract="0.32816886"
                        y3="4.54746214"
                        yFract="0.50012044"
                        z3="5.5622032"
                        zFract="0.27811016"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.1206299"
                        xFract="0.16586349"
                        y3="7.58493677"
                        yFract="0.83417559"
                        z3="5.6976606"
                        zFract="0.28488303"/>
                  <atom elementType="Cd"
                        id="a34"
                        x3="8.76933209"
                        xFract="0.49942603"
                        y3="6.10663261"
                        yFract="0.67159477"
                        z3="5.6270732"
                        zFract="0.28135366"/>
                  <atom elementType="Cd"
                        id="a35"
                        x3="11.39137896"
                        xFract="0.83447032"
                        y3="4.55521379"
                        yFract="0.50097295"
                        z3="5.6687036"
                        zFract="0.28343518"/>
                  <atom elementType="Cd"
                        id="a36"
                        x3="11.38904416"
                        xFract="0.66674288"
                        y3="7.60137179"
                        yFract="0.83598308"
                        z3="5.7196646"
                        zFract="0.28598323"/>
                  <atom elementType="Cd"
                        id="a37"
                        x3="10.50312323"
                        xFract="0.99992192"
                        y3="0.00789495"
                        yFract="0.00086827"
                        z3="8.6216076"
                        zFract="0.43108038"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.62395382"
                        xFract="0.1668094"
                        y3="1.51131432"
                        yFract="0.16621121"
                        z3="8.6377402"
                        zFract="0.43188701"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.24847167"
                        xFract="0.33333416"
                        y3="3.02878188"
                        yFract="0.33309914"
                        z3="8.500635"
                        zFract="0.42503175"/>
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                        id="a40"
                        x3="10.49517798"
                        xFract="0.50020701"
                        y3="9.08168289"
                        yFract="0.99878462"
                        z3="8.623407"
                        zFract="0.43117035"/>
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                        id="a41"
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                        xFract="0.66620476"
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                        id="a43"
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                        xFract="0.00016279"
                        y3="4.55453601"
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                        z3="8.6209026"
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                  <atom elementType="Cd"
                        id="a44"
                        x3="5.25848336"
                        xFract="0.16742037"
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
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                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C3H8Cd48">
                  <atomArray count="3 8 48" elementType="C H Cd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5431.760100000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</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">596.0000</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="3">PAW_PBE Cd 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cd H C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">112.41 1.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">12.00 1.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">48 8 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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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                        y3="4.54763812"
                        yFract="0.50013979"
                        z3="8.59165807"
                        zFract="0.4295829"/>
                  <atom elementType="Cd"
                        id="a44"
                        x3="5.25101452"
                        xFract="0.16686755"
                        y3="6.06045946"
                        yFract="0.66651674"
                        z3="8.57898584"
                        zFract="0.42894929"/>
                  <atom elementType="Cd"
                        id="a45"
                        x3="7.87472068"
                        xFract="0.33336705"
                        y3="7.57698049"
                        yFract="0.83330058"
                        z3="8.57693867"
                        zFract="0.42884693"/>
                  <atom elementType="Cd"
                        id="a46"
                        x3="7.87370767"
                        xFract="0.50003935"
                        y3="4.54421201"
                        yFract="0.499763"
                        z3="8.45297503"
                        zFract="0.42264875"/>
                  <atom elementType="Cd"
                        id="a47"
                        x3="10.49852157"
                        xFract="0.66660247"
                        y3="6.06149482"
                        yFract="0.66663061"
                        z3="8.57893705"
                        zFract="0.42894685"/>
                  <atom elementType="Cd"
                        id="a48"
                        x3="13.12560112"
                        xFract="0.83356999"
                        y3="7.57534757"
                        yFract="0.83312099"
                        z3="8.60060728"
                        zFract="0.43003036"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.64976845"
                        xFract="0.43898887"
                        y3="3.53451878"
                        yFract="0.38871903"
                        z3="11.58348321"
                        zFract="0.57917416"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.96273406"
                        xFract="0.2900795"
                        y3="5.0525268"
                        yFract="0.5556664"
                        z3="12.20695871"
                        zFract="0.61034794"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.65194589"
                        xFract="0.42158592"
                        y3="3.85477099"
                        yFract="0.42393971"
                        z3="13.33172454"
                        zFract="0.66658623"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.25846474"
                        xFract="0.46931334"
                        y3="5.76939785"
                        yFract="0.63450639"
                        z3="12.9771155"
                        zFract="0.64885577"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.23122793"
                        xFract="0.48245998"
                        y3="5.48314444"
                        yFract="0.60302484"
                        z3="11.23834483"
                        zFract="0.56191724"/>
                  <atom elementType="H"
                        id="a54"
                        x3="9.25860311"
                        xFract="0.69089166"
                        y3="3.47218287"
                        yFract="0.38186346"
                        z3="13.34325371"
                        zFract="0.66716269"/>
                  <atom elementType="H"
                        id="a55"
                        x3="10.27657999"
                        xFract="0.73436582"
                        y3="4.44477251"
                        yFract="0.48882685"
                        z3="12.24981269"
                        zFract="0.61249063"/>
                  <atom elementType="H"
                        id="a56"
                        x3="9.20933933"
                        xFract="0.702204"
                        y3="3.18113519"
                        yFract="0.34985464"
                        z3="11.58938793"
                        zFract="0.5794694"/>
                  <atom elementType="C"
                        id="a57"
                        x3="6.77639612"
                        xFract="0.40765011"
                        y3="4.32375433"
                        yFract="0.47551752"
                        z3="12.34311304"
                        zFract="0.61715565"/>
                  <atom elementType="C"
                        id="a58"
                        x3="8.15275784"
                        xFract="0.50283859"
                        y3="4.9766357"
                        yFract="0.54732006"
                        z3="12.21812893"
                        zFract="0.61090645"/>
                  <atom elementType="C"
                        id="a59"
                        x3="9.29139087"
                        xFract="0.66682037"
                        y3="3.96672052"
                        yFract="0.43625168"
                        z3="12.35947167"
                        zFract="0.61797358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C3H8Cd48">
                  <atomArray count="3 8 48" elementType="C H Cd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5431.760100000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
