<?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">2022-05-24T19:36:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">20.0</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="C"
                        id="a1"
                        x3="6.1938274"
                        xFract="0.30969137"
                        y3="9.1890726"
                        yFract="0.45945363"
                        z3="10.1966782"
                        zFract="0.50983391"/>
                  <atom elementType="C"
                        id="a2"
                        x3="7.2558968"
                        xFract="0.36279484"
                        y3="9.544661"
                        yFract="0.47723305"
                        z3="11.0245178"
                        zFract="0.55122589"/>
                  <atom elementType="C"
                        id="a3"
                        x3="7.7568752"
                        xFract="0.38784376"
                        y3="10.858551"
                        yFract="0.54292755"
                        z3="11.0088172"
                        zFract="0.55044086"/>
                  <atom elementType="C"
                        id="a4"
                        x3="7.1745896"
                        xFract="0.35872948"
                        y3="11.7971374"
                        yFract="0.58985687"
                        z3="10.1586432"
                        zFract="0.50793216"/>
                  <atom elementType="C"
                        id="a5"
                        x3="6.111016"
                        xFract="0.3055508"
                        y3="11.4423158"
                        yFract="0.57211579"
                        z3="9.3194718"
                        zFract="0.46597359"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.6142382"
                        xFract="0.28071191"
                        y3="10.143685"
                        yFract="0.50718425"
                        z3="9.3299452"
                        zFract="0.46649726"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.1210568"
                        xFract="0.30605284"
                        y3="6.9370086"
                        yFract="0.34685043"
                        z3="11.0028686"
                        zFract="0.55014343"/>
                  <atom elementType="C"
                        id="a8"
                        x3="8.91758"
                        xFract="0.445879"
                        y3="11.2082932"
                        yFract="0.56041466"
                        z3="11.9232206"
                        zFract="0.59616103"/>
                  <atom elementType="C"
                        id="a9"
                        x3="10.2220338"
                        xFract="0.51110169"
                        y3="10.4733398"
                        yFract="0.52366699"
                        z3="11.5413322"
                        zFract="0.57706661"/>
                  <atom elementType="C"
                        id="a10"
                        x3="11.8913166"
                        xFract="0.59456583"
                        y3="10.9372906"
                        yFract="0.54686453"
                        z3="9.8054802"
                        zFract="0.49027401"/>
                  <atom elementType="C"
                        id="a11"
                        x3="12.5241712"
                        xFract="0.62620856"
                        y3="12.0932092"
                        yFract="0.60466046"
                        z3="9.348313"
                        zFract="0.46741565"/>
                  <atom elementType="C"
                        id="a12"
                        x3="12.549982"
                        xFract="0.6274991"
                        y3="9.6908308"
                        yFract="0.48454154"
                        z3="9.6828236"
                        zFract="0.48414118"/>
                  <atom elementType="C"
                        id="a13"
                        x3="13.7967706"
                        xFract="0.68983853"
                        y3="12.0434674"
                        yFract="0.60217337"
                        z3="8.7750046"
                        zFract="0.43875023"/>
                  <atom elementType="C"
                        id="a14"
                        x3="13.837608"
                        xFract="0.6918804"
                        y3="9.6490548"
                        yFract="0.48245274"
                        z3="9.1308838"
                        zFract="0.45654419"/>
                  <atom elementType="C"
                        id="a15"
                        x3="14.455788"
                        xFract="0.7227894"
                        y3="10.818975"
                        yFract="0.54094875"
                        z3="8.6754828"
                        zFract="0.43377414"/>
                  <atom elementType="C"
                        id="a16"
                        x3="11.2940512"
                        xFract="0.56470256"
                        y3="10.5885862"
                        yFract="0.52942931"
                        z3="12.6270368"
                        zFract="0.63135184"/>
                  <atom elementType="C"
                        id="a17"
                        x3="12.5377294"
                        xFract="0.62688647"
                        y3="7.3255822"
                        yFract="0.36627911"
                        z3="10.017041"
                        zFract="0.50085205"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.6993226"
                        xFract="0.38496613"
                        y3="8.8046456"
                        yFract="0.44023228"
                        z3="11.692871"
                        zFract="0.58464355"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.5362228"
                        xFract="0.37681114"
                        y3="12.8249192"
                        yFract="0.64124596"
                        z3="10.1582884"
                        zFract="0.50791442"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.6505272"
                        xFract="0.28252636"
                        y3="12.172579"
                        yFract="0.60862895"
                        z3="8.6530054"
                        zFract="0.43265027"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.3701802"
                        xFract="0.21850901"
                        y3="8.8549946"
                        yFract="0.44274973"
                        z3="8.6805562"
                        zFract="0.43402781"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.0121914"
                        xFract="0.30060957"
                        y3="7.2416006"
                        yFract="0.36208003"
                        z3="12.0573762"
                        zFract="0.60286881"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.5268424"
                        xFract="0.27634212"
                        y3="6.0363464"
                        yFract="0.30181732"
                        z3="10.8108014"
                        zFract="0.54054007"/>
                  <atom elementType="H"
                        id="a24"
                        x3="7.1847902"
                        xFract="0.35923951"
                        y3="6.738319"
                        yFract="0.33691595"
                        z3="10.7886808"
                        zFract="0.53943404"/>
                  <atom elementType="H"
                        id="a25"
                        x3="8.6681274"
                        xFract="0.43340637"
                        y3="10.9018934"
                        yFract="0.54509467"
                        z3="12.9529766"
                        zFract="0.64764883"/>
                  <atom elementType="H"
                        id="a26"
                        x3="10.0034918"
                        xFract="0.50017459"
                        y3="9.4028032"
                        yFract="0.47014016"
                        z3="11.3952174"
                        zFract="0.56976087"/>
                  <atom elementType="H"
                        id="a27"
                        x3="9.5810312"
                        xFract="0.47905156"
                        y3="12.853382"
                        yFract="0.6426691"
                        z3="11.143463"
                        zFract="0.55717315"/>
                  <atom elementType="H"
                        id="a28"
                        x3="11.9922176"
                        xFract="0.59961088"
                        y3="13.0391216"
                        yFract="0.65195608"
                        z3="9.4591122"
                        zFract="0.47295561"/>
                  <atom elementType="H"
                        id="a29"
                        x3="14.2701154"
                        xFract="0.71350577"
                        y3="12.9600682"
                        yFract="0.64800341"
                        z3="8.4224274"
                        zFract="0.42112137"/>
                  <atom elementType="H"
                        id="a30"
                        x3="14.3591094"
                        xFract="0.71795547"
                        y3="8.6973116"
                        yFract="0.43486558"
                        z3="9.039121"
                        zFract="0.45195605"/>
                  <atom elementType="H"
                        id="a31"
                        x3="15.4542658"
                        xFract="0.77271329"
                        y3="10.7613626"
                        yFract="0.53806813"
                        z3="8.2406546"
                        zFract="0.41203273"/>
                  <atom elementType="H"
                        id="a32"
                        x3="10.8941812"
                        xFract="0.54470906"
                        y3="10.0485442"
                        yFract="0.50242721"
                        z3="13.5118644"
                        zFract="0.67559322"/>
                  <atom elementType="H"
                        id="a33"
                        x3="12.2030848"
                        xFract="0.61015424"
                        y3="10.0599738"
                        yFract="0.50299869"
                        z3="12.3022042"
                        zFract="0.61511021"/>
                  <atom elementType="H"
                        id="a34"
                        x3="10.8638814"
                        xFract="0.54319407"
                        y3="12.4627676"
                        yFract="0.62313838"
                        z3="12.913997"
                        zFract="0.64569985"/>
                  <atom elementType="H"
                        id="a35"
                        x3="13.4674792"
                        xFract="0.67337396"
                        y3="7.3229432"
                        yFract="0.36614716"
                        z3="10.611583"
                        zFract="0.53057915"/>
                  <atom elementType="H"
                        id="a36"
                        x3="11.8405422"
                        xFract="0.59202711"
                        y3="6.5787336"
                        yFract="0.32893668"
                        z3="10.414975"
                        zFract="0.52074875"/>
                  <atom elementType="H"
                        id="a37"
                        x3="12.779822"
                        xFract="0.6389911"
                        y3="7.0879864"
                        yFract="0.35439932"
                        z3="8.9670698"
                        zFract="0.44835349"/>
                  <atom elementType="O"
                        id="a38"
                        x3="4.5676354"
                        xFract="0.22838177"
                        y3="9.798627"
                        yFract="0.48993135"
                        z3="8.516203"
                        zFract="0.42581015"/>
                  <atom elementType="O"
                        id="a39"
                        x3="5.6081502"
                        xFract="0.28040751"
                        y3="7.9432212"
                        yFract="0.39716106"
                        z3="10.131322"
                        zFract="0.5065661"/>
                  <atom elementType="O"
                        id="a40"
                        x3="10.6041182"
                        xFract="0.53020591"
                        y3="11.0719586"
                        yFract="0.55359793"
                        z3="10.2782762"
                        zFract="0.51391381"/>
                  <atom elementType="O"
                        id="a41"
                        x3="9.1617068"
                        xFract="0.45808534"
                        y3="12.6237074"
                        yFract="0.63118537"
                        z3="11.997813"
                        zFract="0.59989065"/>
                  <atom elementType="O"
                        id="a42"
                        x3="11.6796664"
                        xFract="0.58398332"
                        y3="11.9172604"
                        yFract="0.59586302"
                        z3="12.9531292"
                        zFract="0.64765646"/>
                  <atom elementType="O"
                        id="a43"
                        x3="11.865116"
                        xFract="0.5932558"
                        y3="8.5811508"
                        yFract="0.42905754"
                        z3="10.1184482"
                        zFract="0.50592241"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
               </bondArray>
               <formula concise="C17H20O6">
                  <atomArray count="17 20 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.1782999999999</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">124.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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 C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">17 20 6</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">1 1 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="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="84">-27.0153 -26.8477 -26.3624 -26.1369 -25.6204 -24.8458 -21.0487 -20.9080 -19.4387 -18.6484 -18.5505 -18.3639 -17.9156 -17.3051 -17.0658 -16.4591 -15.4393 -14.8551 -14.7114 -14.5711 -14.1185 -13.5882 -13.2190 -12.9271 -12.6350 -12.2660 -11.8900 -11.7929 -11.5576 -11.5147 -11.3129 -11.2512 -10.9626 -10.8678 -10.7411 -10.5730 -10.4760 -10.1515 -10.0359 -9.9028 -9.7810 -9.3270 -9.1140 -9.0439 -8.9388 -8.6916 -8.5507 -8.4228 -8.2228 -8.0964 -8.0355 -7.8403 -7.7602 -7.6206 -7.4600 -6.7940 -6.3229 -5.9082 -5.7167 -5.6214 -5.0668 -4.8747 -0.9832 -0.8531 -0.6986 -0.6287 -0.5151 -0.3664 -0.3193 -0.2764 0.0125 0.1039 0.2426 0.3220 0.3525 0.3920 0.4322 0.5458 0.5778 0.6729 0.8270 0.8927 1.0144 1.1936</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="84">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="129"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">0.012017 0.004490 0.011166 -0.005050 -0.003672 0.002570 -0.006391 0.001741 -0.007013 -0.002629 -0.001758 -0.005562 -0.009250 -0.011235 -0.003537 0.002867 0.004498 0.000039 0.003236 0.007323 -0.006736 0.005695 -0.021361 0.002339 0.006484 -0.002623 0.000963 0.021453 -0.007669 -0.003430 -0.009094 -0.011170 0.007298 0.021872 -0.010014 0.001603 -0.002306 -0.001336 0.001134 -0.006187 0.003767 -0.006225 -0.002196 -0.011072 -0.002316 0.004109 -0.000391 -0.011111 -0.005633 0.001771 -0.000338 -0.002172 0.001058 0.002819 0.000536 0.002964 0.003156 0.001341 0.000667 -0.000329 -0.002135 0.009447 -0.006323 0.005095 -0.002715 0.015147 0.000600 -0.008201 0.000413 0.010664 -0.005333 0.000437 -0.002779 0.000428 -0.000284 -0.002849 -0.000235 0.002147 0.000839 -0.003414 0.005692 0.002501 0.001705 0.000939 0.007430 0.001447 0.001673 -0.001416 0.000813 -0.000289 0.004630 -0.002419 0.002052 -0.001710 0.003493 0.002437 -0.004829 0.003365 -0.000972 0.008536 -0.002607 0.000728 -0.001226 0.000852 0.001436 -0.004414 0.000446 -0.000867 -0.006793 0.001066 0.001028 0.001229 -0.009720 0.006182 -0.013440 -0.001653 -0.024396 -0.024336 0.025484 0.008903 0.001883 0.022148 -0.004626 -0.005623 0.014661 0.005961 -0.000557 0.004966 -0.003910 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-266.62033150</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-266.62033150</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-266.62033150</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-4.7139</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6879076E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">20.0</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="C"
                        id="a1"
                        x3="6.19400137"
                        xFract="0.30970007"
                        y3="9.18913757"
                        yFract="0.45945688"
                        z3="10.19683981"
                        zFract="0.50984199"/>
                  <atom elementType="C"
                        id="a2"
                        x3="7.2558238"
                        xFract="0.36279119"
                        y3="9.54460794"
                        yFract="0.4772304"
                        z3="11.02455508"
                        zFract="0.55122775"/>
                  <atom elementType="C"
                        id="a3"
                        x3="7.75678264"
                        xFract="0.38783913"
                        y3="10.85857621"
                        yFract="0.54292881"
                        z3="11.00871575"
                        zFract="0.55043579"/>
                  <atom elementType="C"
                        id="a4"
                        x3="7.1745515"
                        xFract="0.35872757"
                        y3="11.79711196"
                        yFract="0.5898556"
                        z3="10.15856274"
                        zFract="0.50792814"/>
                  <atom elementType="C"
                        id="a5"
                        x3="6.11088203"
                        xFract="0.3055441"
                        y3="11.44215322"
                        yFract="0.57210766"
                        z3="9.31942066"
                        zFract="0.46597103"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.61427968"
                        xFract="0.28071398"
                        y3="10.14375015"
                        yFract="0.50718751"
                        z3="9.32994572"
                        zFract="0.46649729"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.1211037"
                        xFract="0.30605518"
                        y3="6.93711463"
                        yFract="0.34685573"
                        z3="11.00277102"
                        zFract="0.55013855"/>
                  <atom elementType="C"
                        id="a8"
                        x3="8.91766233"
                        xFract="0.44588312"
                        y3="11.20798408"
                        yFract="0.5603992"
                        z3="11.92325454"
                        zFract="0.59616273"/>
                  <atom elementType="C"
                        id="a9"
                        x3="10.22212767"
                        xFract="0.51110638"
                        y3="10.47330191"
                        yFract="0.5236651"
                        z3="11.54134614"
                        zFract="0.57706731"/>
                  <atom elementType="C"
                        id="a10"
                        x3="11.89162712"
                        xFract="0.59458136"
                        y3="10.93717969"
                        yFract="0.54685898"
                        z3="9.80543062"
                        zFract="0.49027153"/>
                  <atom elementType="C"
                        id="a11"
                        x3="12.52403963"
                        xFract="0.62620198"
                        y3="12.09304747"
                        yFract="0.60465237"
                        z3="9.34841863"
                        zFract="0.46742093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="12.55029852"
                        xFract="0.62751493"
                        y3="9.6906858"
                        yFract="0.48453429"
                        z3="9.68284689"
                        zFract="0.48414234"/>
                  <atom elementType="C"
                        id="a13"
                        x3="13.79673727"
                        xFract="0.68983686"
                        y3="12.04344812"
                        yFract="0.60217241"
                        z3="8.77502102"
                        zFract="0.43875105"/>
                  <atom elementType="C"
                        id="a14"
                        x3="13.83751846"
                        xFract="0.69187592"
                        y3="9.64910923"
                        yFract="0.48245546"
                        z3="9.13079368"
                        zFract="0.45653968"/>
                  <atom elementType="C"
                        id="a15"
                        x3="14.45575615"
                        xFract="0.72278781"
                        y3="10.81881472"
                        yFract="0.54094074"
                        z3="8.67544922"
                        zFract="0.43377246"/>
                  <atom elementType="C"
                        id="a16"
                        x3="11.29411058"
                        xFract="0.56470553"
                        y3="10.58858057"
                        yFract="0.52942903"
                        z3="12.62687605"
                        zFract="0.6313438"/>
                  <atom elementType="C"
                        id="a17"
                        x3="12.53764784"
                        xFract="0.62688239"
                        y3="7.32560793"
                        yFract="0.3662804"
                        z3="10.01703603"
                        zFract="0.5008518"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.69929116"
                        xFract="0.38496456"
                        y3="8.80466086"
                        yFract="0.44023304"
                        z3="11.69291172"
                        zFract="0.58464559"/>
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                        id="a19"
                        x3="7.53623061"
                        xFract="0.37681153"
                        y3="12.82496217"
                        yFract="0.64124811"
                        z3="10.1583341"
                        zFract="0.50791671"/>
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                        id="a20"
                        x3="5.65054658"
                        xFract="0.28252733"
                        y3="12.17258861"
                        yFract="0.60862943"
                        z3="8.6530006"
                        zFract="0.43265003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.37014937"
                        xFract="0.21850747"
                        y3="8.8551314"
                        yFract="0.44275657"
                        z3="8.68046474"
                        zFract="0.43402324"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.0122652"
                        xFract="0.30061326"
                        y3="7.2415612"
                        yFract="0.36207806"
                        z3="12.05759537"
                        zFract="0.60287977"/>
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                        id="a23"
                        x3="5.52685115"
                        xFract="0.27634256"
                        y3="6.03622766"
                        yFract="0.30181138"
                        z3="10.81080746"
                        zFract="0.54054037"/>
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                        id="a24"
                        x3="7.1849445"
                        xFract="0.35924722"
                        y3="6.73824183"
                        yFract="0.33691209"
                        z3="10.78868717"
                        zFract="0.53943436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="8.66808712"
                        xFract="0.43340436"
                        y3="10.90189965"
                        yFract="0.54509498"
                        z3="12.95297248"
                        zFract="0.64764862"/>
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                        id="a26"
                        x3="10.00345053"
                        xFract="0.50017253"
                        y3="9.40279971"
                        yFract="0.47013999"
                        z3="11.39524853"
                        zFract="0.56976243"/>
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                        id="a27"
                        x3="9.58104325"
                        xFract="0.47905216"
                        y3="12.85333263"
                        yFract="0.64266663"
                        z3="11.14354535"
                        zFract="0.55717727"/>
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                        id="a28"
                        x3="11.99225384"
                        xFract="0.59961269"
                        y3="13.03914617"
                        yFract="0.65195731"
                        z3="9.45912575"
                        zFract="0.47295629"/>
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                        id="a29"
                        x3="14.27022288"
                        xFract="0.71351114"
                        y3="12.96008918"
                        yFract="0.64800446"
                        z3="8.42245156"
                        zFract="0.42112258"/>
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                        id="a30"
                        x3="14.35908895"
                        xFract="0.71795445"
                        y3="8.6973233"
                        yFract="0.43486617"
                        z3="9.03911681"
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                        x3="15.45433287"
                        xFract="0.77271664"
                        y3="10.76132753"
                        yFract="0.53806638"
                        z3="8.24068427"
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                        x3="10.89415648"
                        xFract="0.54470782"
                        y3="10.04859483"
                        yFract="0.50242974"
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                        id="a33"
                        x3="12.20301499"
                        xFract="0.61015075"
                        y3="10.06002245"
                        yFract="0.50300112"
                        z3="12.30219003"
                        zFract="0.6151095"/>
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                        id="a34"
                        x3="10.86400487"
                        xFract="0.54320024"
                        y3="12.46272983"
                        yFract="0.62313649"
                        z3="12.91400752"
                        zFract="0.64570038"/>
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                        id="a35"
                        x3="13.46746154"
                        xFract="0.67337308"
                        y3="7.32295555"
                        yFract="0.36614778"
                        z3="10.61160383"
                        zFract="0.53058019"/>
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                        id="a36"
                        x3="11.84047824"
                        xFract="0.59202391"
                        y3="6.57874004"
                        yFract="0.328937"
                        z3="10.41496252"
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                        id="a37"
                        x3="12.77972362"
                        xFract="0.63898618"
                        y3="7.08800175"
                        yFract="0.35440009"
                        z3="8.96708472"
                        zFract="0.44835424"/>
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                        x3="4.5676532"
                        xFract="0.22838266"
                        y3="9.79848623"
                        yFract="0.48992431"
                        z3="8.51629252"
                        zFract="0.42581463"/>
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                        id="a39"
                        x3="5.60795564"
                        xFract="0.28039778"
                        y3="7.94319736"
                        yFract="0.39715987"
                        z3="10.13096894"
                        zFract="0.50654845"/>
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                        id="a40"
                        x3="10.60376595"
                        xFract="0.5301883"
                        y3="11.07232732"
                        yFract="0.55361637"
                        z3="10.27840514"
                        zFract="0.51392026"/>
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                        id="a41"
                        x3="9.16173408"
                        xFract="0.4580867"
                        y3="12.62402788"
                        yFract="0.63120139"
                        z3="11.99774598"
                        zFract="0.5998873"/>
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                        id="a42"
                        x3="11.67958508"
                        xFract="0.58397925"
                        y3="11.9174725"
                        yFract="0.59587362"
                        z3="12.9532154"
                        zFract="0.64766077"/>
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                        id="a43"
                        x3="11.86510791"
                        xFract="0.5932554"
                        y3="8.58122264"
                        yFract="0.42906113"
                        z3="10.11839169"
                        zFract="0.50591958"/>
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               <bondArray>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
               </bondArray>
               <formula concise="C17H20O6">
                  <atomArray count="17 20 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.1782999999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
