<?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">2022-04-02T01:09:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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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>
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                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        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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                        xFract="0.5000"
                        y3="1.5154557"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.66666667"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="3.49979497"
                        xFract="0.0000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="6.12464114"
                        xFract="0.33333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="6.12464119"
                        xFract="0.16666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="8.74948741"
                        xFract="0.5000"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="11.37433357"
                        xFract="0.83333333"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="11.37433363"
                        xFract="0.66666667"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        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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                        x3="5.24969238"
                        xFract="0.33333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        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"/>
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                        id="a18"
                        x3="10.49938482"
                        xFract="0.83333333"
                        y3="3.03091131"
                        yFract="0.33333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a19"
                        x3="2.62484622"
                        xFract="0.0000"
                        y3="4.54636701"
                        yFract="0.5000"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a20"
                        x3="5.24969249"
                        xFract="0.16666667"
                        y3="6.06182271"
                        yFract="0.66666667"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        id="a21"
                        x3="7.8745386"
                        xFract="0.33333333"
                        y3="7.57727832"
                        yFract="0.83333333"
                        z3="2.8901584"
                        zFract="0.14450792"/>
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                        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="0.87902142"
                        xFract="0.0000825"
                        y3="1.52100945"
                        yFract="0.16727746"
                        z3="5.7371332"
                        zFract="0.28685666"/>
                  <atom elementType="Cd"
                        id="a26"
                        x3="8.75394786"
                        xFract="0.3340084"
                        y3="9.08818338"
                        yFract="0.99949953"
                        z3="5.718002"
                        zFract="0.2859001"/>
                  <atom elementType="Cd"
                        id="a27"
                        x3="3.51810196"
                        xFract="0.16866388"
                        y3="3.02629975"
                        yFract="0.33282616"
                        z3="5.7845802"
                        zFract="0.28922901"/>
                  <atom elementType="Cd"
                        id="a28"
                        x3="6.12086671"
                        xFract="0.49940965"
                        y3="1.51965391"
                        yFract="0.16712838"
                        z3="5.8003772"
                        zFract="0.29001886"/>
                  <atom elementType="Cd"
                        id="a29"
                        x3="13.9905536"
                        xFract="0.83263055"
                        y3="9.09057341"
                        yFract="0.99976238"
                        z3="5.7602532"
                        zFract="0.28801266"/>
                  <atom elementType="Cd"
                        id="a30"
                        x3="8.74418595"
                        xFract="0.66649054"
                        y3="3.02493193"
                        yFract="0.33267573"
                        z3="5.7215986"
                        zFract="0.28607993"/>
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                        id="a31"
                        x3="3.50051035"
                        xFract="0.00031188"
                        y3="6.05739009"
                        yFract="0.66617918"
                        z3="5.7130316"
                        zFract="0.28565158"/>
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                        id="a32"
                        x3="6.11212372"
                        xFract="0.33314924"
                        y3="4.52803397"
                        yFract="0.49798377"
                        z3="5.7950734"
                        zFract="0.28975367"/>
                  <atom elementType="Cd"
                        id="a33"
                        x3="6.12489727"
                        xFract="0.16711323"
                        y3="7.56960096"
                        yFract="0.83248899"
                        z3="5.7671556"
                        zFract="0.28835778"/>
                  <atom elementType="Cd"
                        id="a34"
                        x3="8.73536931"
                        xFract="0.49871113"
                        y3="6.06080814"
                        yFract="0.66655509"
                        z3="5.7334304"
                        zFract="0.28667152"/>
                  <atom elementType="Cd"
                        id="a35"
                        x3="11.37410133"
                        xFract="0.83399003"
                        y3="4.53402235"
                        yFract="0.49864236"
                        z3="5.751169"
                        zFract="0.28755845"/>
                  <atom elementType="Cd"
                        id="a36"
                        x3="11.37771338"
                        xFract="0.66696129"
                        y3="7.57777442"
                        yFract="0.83338789"
                        z3="5.758223"
                        zFract="0.28791115"/>
                  <atom elementType="Cd"
                        id="a37"
                        x3="5.24801054"
                        xFract="0.00011518"
                        y3="9.08772629"
                        yFract="0.99944926"
                        z3="8.5606586"
                        zFract="0.42803293"/>
                  <atom elementType="Cd"
                        id="a38"
                        x3="2.63367672"
                        xFract="0.16744856"
                        y3="1.51653146"
                        yFract="0.16678498"
                        z3="8.5031958"
                        zFract="0.42515979"/>
                  <atom elementType="Cd"
                        id="a39"
                        x3="5.23665031"
                        xFract="0.33378916"
                        y3="3.00003229"
                        yFract="0.32993732"
                        z3="9.0724804"
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                        id="a40"
                        x3="5.23621705"
                        xFract="0.4986772"
                        y3="0.00071569"
                        yFract="0.00007871"
                        z3="8.5733332"
                        zFract="0.42866666"/>
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                        y3="1.5099656"
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                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
               </bondArray>
               <formula concise="C2H6Cd48N2">
                  <atomArray count="2 6 48 2" elementType="C H Cd N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5447.762800000001</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">600.0000</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 Cd 06Sep2000|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cd H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">112.41 1.00 12.01 14.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">12.00 1.00 4.00 5.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 6 2 2</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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                        zFract="0.42442467"/>
                  <atom elementType="Cd"
                        id="a44"
                        x3="5.24232131"
                        xFract="0.16650875"
                        y3="6.05192728"
                        yFract="0.66557839"
                        z3="8.53570449"
                        zFract="0.42678522"/>
                  <atom elementType="Cd"
                        id="a45"
                        x3="7.87424895"
                        xFract="0.33328759"
                        y3="7.57760848"
                        yFract="0.83336964"
                        z3="8.57877993"
                        zFract="0.428939"/>
                  <atom elementType="Cd"
                        id="a46"
                        x3="7.8618658"
                        xFract="0.49878917"
                        y3="4.54643658"
                        yFract="0.50000765"
                        z3="8.46137773"
                        zFract="0.42306889"/>
                  <atom elementType="Cd"
                        id="a47"
                        x3="10.49699185"
                        xFract="0.66654828"
                        y3="6.05983077"
                        yFract="0.6664476"
                        z3="8.57808974"
                        zFract="0.42890449"/>
                  <atom elementType="Cd"
                        id="a48"
                        x3="13.12473348"
                        xFract="0.83361167"
                        y3="7.57308681"
                        yFract="0.83287236"
                        z3="8.57962695"
                        zFract="0.42898135"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.04419452"
                        xFract="0.20782009"
                        y3="3.22544479"
                        yFract="0.35472772"
                        z3="11.63380991"
                        zFract="0.5816905"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.52000704"
                        xFract="0.54584736"
                        y3="3.09854447"
                        yFract="0.34077148"
                        z3="10.97788503"
                        zFract="0.54889425"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.89843306"
                        xFract="0.56158417"
                        y3="3.46781637"
                        yFract="0.38138324"
                        z3="12.637553"
                        zFract="0.63187765"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.46722577"
                        xFract="0.23046521"
                        y3="3.54634433"
                        yFract="0.39001958"
                        z3="13.82143712"
                        zFract="0.69107186"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.87404112"
                        xFract="0.30411731"
                        y3="4.64362211"
                        yFract="0.51069591"
                        z3="13.90835813"
                        zFract="0.69541791"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.06419444"
                        xFract="0.41678986"
                        y3="2.92397421"
                        yFract="0.32157261"
                        z3="14.33102307"
                        zFract="0.71655115"/>
                  <atom elementType="C"
                        id="a55"
                        x3="5.88819955"
                        xFract="0.37890164"
                        y3="3.30815707"
                        yFract="0.36382424"
                        z3="12.22390471"
                        zFract="0.61119524"/>
                  <atom elementType="C"
                        id="a56"
                        x3="5.54878808"
                        xFract="0.32933144"
                        y3="3.62173656"
                        yFract="0.39831106"
                        z3="13.65724965"
                        zFract="0.68286248"/>
                  <atom elementType="N"
                        id="a57"
                        x3="5.00162849"
                        xFract="0.30384001"
                        y3="3.13760188"
                        yFract="0.34506694"
                        z3="11.2910312"
                        zFract="0.56455156"/>
                  <atom elementType="N"
                        id="a58"
                        x3="7.20971434"
                        xFract="0.51057768"
                        y3="3.20249745"
                        yFract="0.35220402"
                        z3="11.94722158"
                        zFract="0.59736108"/>
               </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 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" 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 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" 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 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a44" 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="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <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 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 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
               </bondArray>
               <formula concise="C2H6Cd48N2">
                  <atomArray count="2 6 48 2" elementType="C H Cd N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5447.762800000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
