<?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">6.1.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">19Jun20 (build Apr 08 2021 18:37:00) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-07-02T08:14:21.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.668700218</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.668700218</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">60.0</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="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.55620792"
                        xFract="0.33333001"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.11249253"
                        xFract="0.66667002"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.55620792"
                        yFract="0.33333001"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.55620792"
                        xFract="0.33333001"
                        y3="2.55620792"
                        yFract="0.33333001"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.11249253"
                        xFract="0.66667002"
                        y3="2.55620792"
                        yFract="0.33333001"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.11249253"
                        yFract="0.66667002"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.55620792"
                        xFract="0.33333001"
                        y3="5.11249253"
                        yFract="0.66667002"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.11249253"
                        xFract="0.66667002"
                        y3="5.11249253"
                        yFract="0.66667002"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.00188221"
                        xFract="0.00024544"
                        y3="7.66494079"
                        yFract="0.99950977"
                        z3="33.4627878"
                        zFract="0.55771313"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="1.28804125"
                        xFract="0.16796083"
                        y3="1.28210921"
                        yFract="0.16718729"
                        z3="31.7241072"
                        zFract="0.52873512"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.54242558"
                        xFract="0.33153279"
                        y3="7.64823698"
                        yFract="0.99733159"
                        z3="33.4409634"
                        zFract="0.55734939"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.85077455"
                        xFract="0.50214175"
                        y3="1.26639136"
                        yFract="0.16513768"
                        z3="31.7204964"
                        zFract="0.52867494"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.13983651"
                        xFract="0.67023568"
                        y3="7.61930865"
                        yFract="0.99355933"
                        z3="33.4344252"
                        zFract="0.55724042"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.40030564"
                        xFract="0.8346011"
                        y3="1.27694181"
                        yFract="0.16651346"
                        z3="31.7228652"
                        zFract="0.52871442"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.03319236"
                        xFract="0.00432829"
                        y3="2.55574327"
                        yFract="0.33326942"
                        z3="33.4610454"
                        zFract="0.55768409"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="1.30456891"
                        xFract="0.17011604"
                        y3="3.83383224"
                        yFract="0.49993247"
                        z3="31.7459256"
                        zFract="0.52909876"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.55763491"
                        xFract="0.33351609"
                        y3="2.49976644"
                        yFract="0.32597003"
                        z3="33.5076498"
                        zFract="0.55846083"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.83911222"
                        xFract="0.50062098"
                        y3="3.82420741"
                        yFract="0.49867739"
                        z3="31.7445726"
                        zFract="0.52907621"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.19367592"
                        xFract="0.67725635"
                        y3="2.47741755"
                        yFract="0.32305573"
                        z3="33.5541768"
                        zFract="0.55923628"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.35957748"
                        xFract="0.82929014"
                        y3="3.8148713"
                        yFract="0.49745996"
                        z3="31.7535372"
                        zFract="0.52922562"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63454505"
                        xFract="0.99554616"
                        y3="5.1027407"
                        yFract="0.66539838"
                        z3="33.4719318"
                        zFract="0.55786553"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.27386213"
                        xFract="0.16611187"
                        y3="6.37350437"
                        yFract="0.83110621"
                        z3="31.7295918"
                        zFract="0.52882653"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.47824285"
                        xFract="0.32316335"
                        y3="5.14045015"
                        yFract="0.6703157"
                        z3="33.52377"
                        zFract="0.5587295"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.82877849"
                        xFract="0.49927346"
                        y3="6.36598667"
                        yFract="0.8301259"
                        z3="31.7362224"
                        zFract="0.52893704"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.10982558"
                        xFract="0.66632225"
                        y3="5.09334869"
                        yFract="0.66417366"
                        z3="33.555573"
                        zFract="0.55925955"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.37488167"
                        xFract="0.83128581"
                        y3="6.3555817"
                        yFract="0.82876909"
                        z3="31.7362458"
                        zFract="0.52893743"/>
                  <atom elementType="O"
                        id="a28"
                        x3="3.82506209"
                        xFract="0.49878884"
                        y3="1.22874418"
                        yFract="0.16022848"
                        z3="35.8096368"
                        zFract="0.59682728"/>
                  <atom elementType="O"
                        id="a29"
                        x3="3.69382018"
                        xFract="0.48167487"
                        y3="4.82587524"
                        yFract="0.62929507"
                        z3="35.1951666"
                        zFract="0.58658611"/>
                  <atom elementType="O"
                        id="a30"
                        x3="2.94193718"
                        xFract="0.38362918"
                        y3="3.49919309"
                        yFract="0.45629546"
                        z3="36.88989"
                        zFract="0.6148315"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.93414122"
                        xFract="0.51301278"
                        y3="2.4147796"
                        yFract="0.31488773"
                        z3="35.0344758"
                        zFract="0.58390793"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.52782664"
                        xFract="0.46002928"
                        y3="3.6066506"
                        yFract="0.47030794"
                        z3="35.6579874"
                        zFract="0.59429979"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.2325836"
                        xFract="0.42152953"
                        y3="1.39907452"
                        yFract="0.18243959"
                        z3="36.5736114"
                        zFract="0.60956019"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.59958155"
                        xFract="0.33898594"
                        y3="4.37761456"
                        yFract="0.57084179"
                        z3="37.1521794"
                        zFract="0.61920299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu27O3">
                  <atomArray count="2 2 27 3" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1787.7616000000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H2O3.27Cu/c3-1-2(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-4H;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,28,30,29;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;25;26;27;24/CRV:1.2,2.3,5-1;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:34CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOOCC3HH/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;;s1s2s4s5;s10;s2s3s5s6s11;s12;s3s6s13;s11;s4s5s7s8s11s16;s11s13s16s17;s5s6s8s9s13s17s18;s13s15s18s19;s6s9s15s19s20;s21;s7s8s10s12s17;s12s17s18s19s23;s8s9s12s14s19s23s24;s14s19s20s21s22s24s25;s9s14s21s22s25s26;;s24;;s18s20s28;s29s30s31;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.668700218</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.668700218</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">60.0</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="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.5562079"
                        xFract="0.33333001"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.11249256"
                        xFract="0.66667002"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.5562079"
                        yFract="0.33333001"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.5562079"
                        xFract="0.33333001"
                        y3="2.5562079"
                        yFract="0.33333001"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.11249256"
                        xFract="0.66667002"
                        y3="2.5562079"
                        yFract="0.33333001"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.11249256"
                        yFract="0.66667002"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.5562079"
                        xFract="0.33333001"
                        y3="5.11249256"
                        yFract="0.66667002"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.11249256"
                        xFract="0.66667002"
                        y3="5.11249256"
                        yFract="0.66667002"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.00188221"
                        xFract="0.00024544"
                        y3="7.6649408"
                        yFract="0.99950977"
                        z3="33.46278792"
                        zFract="0.55771313"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="1.28804122"
                        xFract="0.16796083"
                        y3="1.28210919"
                        yFract="0.16718729"
                        z3="31.72410744"
                        zFract="0.52873512"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.54242556"
                        xFract="0.33153279"
                        y3="7.648237"
                        yFract="0.99733159"
                        z3="33.4409631"
                        zFract="0.55734938"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.85077452"
                        xFract="0.50214175"
                        y3="1.26639139"
                        yFract="0.16513768"
                        z3="31.7204961"
                        zFract="0.52867493"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.13983654"
                        xFract="0.67023568"
                        y3="7.61930867"
                        yFract="0.99355933"
                        z3="33.4344255"
                        zFract="0.55724043"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.40030564"
                        xFract="0.8346011"
                        y3="1.27694181"
                        yFract="0.16651346"
                        z3="31.72286526"
                        zFract="0.52871442"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.03319238"
                        xFract="0.00432829"
                        y3="2.55574325"
                        yFract="0.33326942"
                        z3="33.4610454"
                        zFract="0.55768409"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="1.30456888"
                        xFract="0.17011604"
                        y3="3.83383223"
                        yFract="0.49993247"
                        z3="31.7459259"
                        zFract="0.52909876"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.55763492"
                        xFract="0.33351609"
                        y3="2.49976647"
                        yFract="0.32597003"
                        z3="33.50764968"
                        zFract="0.55846083"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.83911225"
                        xFract="0.50062098"
                        y3="3.82420744"
                        yFract="0.49867739"
                        z3="31.74457254"
                        zFract="0.52907621"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.19367591"
                        xFract="0.67725635"
                        y3="2.47741756"
                        yFract="0.32305573"
                        z3="33.5541765"
                        zFract="0.55923627"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.3595775"
                        xFract="0.82929014"
                        y3="3.81487128"
                        yFract="0.49745996"
                        z3="31.75353738"
                        zFract="0.52922562"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63454504"
                        xFract="0.99554616"
                        y3="5.10274069"
                        yFract="0.66539838"
                        z3="33.47193186"
                        zFract="0.55786553"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.27386216"
                        xFract="0.16611187"
                        y3="6.37350437"
                        yFract="0.83110621"
                        z3="31.72959174"
                        zFract="0.52882653"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.47824285"
                        xFract="0.32316335"
                        y3="5.14045015"
                        yFract="0.6703157"
                        z3="33.52377012"
                        zFract="0.5587295"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.82877845"
                        xFract="0.49927345"
                        y3="6.3659867"
                        yFract="0.8301259"
                        z3="31.7362221"
                        zFract="0.52893703"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.1098256"
                        xFract="0.66632225"
                        y3="5.09334868"
                        yFract="0.66417366"
                        z3="33.5555733"
                        zFract="0.55925956"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.37488169"
                        xFract="0.83128581"
                        y3="6.35558172"
                        yFract="0.82876909"
                        z3="31.73624562"
                        zFract="0.52893743"/>
                  <atom elementType="O"
                        id="a28"
                        x3="3.82506209"
                        xFract="0.49878884"
                        y3="1.22874419"
                        yFract="0.16022848"
                        z3="35.80963692"
                        zFract="0.59682728"/>
                  <atom elementType="O"
                        id="a29"
                        x3="3.69382015"
                        xFract="0.48167487"
                        y3="4.82587525"
                        yFract="0.62929507"
                        z3="35.19516672"
                        zFract="0.58658611"/>
                  <atom elementType="O"
                        id="a30"
                        x3="2.94193721"
                        xFract="0.38362918"
                        y3="3.49919307"
                        yFract="0.45629546"
                        z3="36.88988988"
                        zFract="0.6148315"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.93414121"
                        xFract="0.51301278"
                        y3="2.41477961"
                        yFract="0.31488773"
                        z3="35.03447568"
                        zFract="0.58390793"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.5278266"
                        xFract="0.46002928"
                        y3="3.60665061"
                        yFract="0.47030794"
                        z3="35.65798728"
                        zFract="0.59429979"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23258358"
                        xFract="0.42152953"
                        y3="1.39907449"
                        yFract="0.18243959"
                        z3="36.57361122"
                        zFract="0.60956019"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.59958156"
                        xFract="0.33898594"
                        y3="4.37761456"
                        yFract="0.57084179"
                        z3="37.15217964"
                        zFract="0.61920299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu27O3">
                  <atomArray count="2 2 27 3" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1787.7616000000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H2O3.27Cu/c3-1-2(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-4H;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,28,30,29;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;25;26;27;24/CRV:1.2,2.3,5-1;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:34CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOOCC3HH/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;;s1s2s4s5;s10;s2s3s5s6s11;s12;s3s6s13;s11;s4s5s7s8s11s16;s11s13s16s17;s5s6s8s9s13s17s18;s13s15s18s19;s6s9s15s19s20;s21;s7s8s10s12s17;s12s17s18s19s23;s8s9s12s14s19s23s24;s14s19s20s21s22s24s25;s9s14s21s22s25s26;;s24;;s18s20s28;s29s30s31;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">400</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">487.7438</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">0.10</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">--</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>
            </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 Cu_pv 06Sep2000|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Cu O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.55 16.00 12.01 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">17.00 6.00 4.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">27 3 2 2</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1600">-74.0735 -74.0193 -74.0037 -74.0029 -73.9965 -73.9950 -73.9940 -73.9888 -73.9879 -73.9837 -73.9801 -73.9772 -73.9737 -73.9729 -73.9719 -73.9706 -73.9690 -73.9553 -73.9546 -73.9426 -73.9381 -73.9310 -73.9292 -73.9268 -73.9242 -73.9191 -73.9113 -73.8884 -73.8734 -73.8629 -73.8579 -73.8391 -73.8020 -73.6131 -73.6017 -73.5950 -73.5863 -73.5670 -73.5620 -73.5601 -73.5591 -73.5542 -73.5512 -73.5491 -73.5464 -73.5429 -73.5413 -73.5406 -73.5401 -73.5384 -73.5376 -73.5317 -73.5295 -73.5290 -73.5273 -73.5258 -73.5252 -73.5211 -73.5131 -73.5068 -73.5039 -73.5032 -73.5018 -73.5015 -73.5006 -73.5000 -73.4991 -73.4975 -73.4972 -73.4935 -73.4918 -73.4917 -73.4877 -73.4856 -73.4802 -73.4796 -73.4760 -73.4732 -73.4642 -73.4617 -73.4606 -27.6954 -25.9381 -25.2062 -18.0791 -15.0273 -13.4456 -12.9557 -12.4699 -11.4886 -10.4314 -10.2165 -10.1743 -10.1417 -10.1056 -10.0516 -9.6061 -9.3943 -8.9416 -8.7579 -8.7352 -8.7227 -8.7033 -8.6718 -8.6589 -8.6129 -8.5347 -8.3734 -8.2695 -8.1542 -8.0542 -8.0118 -7.9886 -7.9741 -7.9625 -7.9538 -7.9518 -7.9494 -7.9379 -7.9204 -7.9079 -7.8469 -7.8197 -7.8047 -7.7899 -7.7423 -7.6806 -7.5023 -7.4962 -7.4791 -7.4636 -7.3434 -7.2608 -7.2374 -7.2279 -7.1846 -7.1561 -7.1544 -7.1361 -7.1188 -7.0965 -7.0812 -7.0460 -7.0020 -6.9874 -6.9739 -6.9621 -6.9387 -6.9183 -6.8218 -6.7523 -6.7405 -6.7290 -6.7136 -6.7118 -6.6950 -6.6873 -6.6750 -6.6689 -6.6653 -6.6615 -6.6523 -6.6510 -6.6463 -6.6397 -6.6327 -6.6269 -6.4998 -6.4715 -6.4206 -6.4020 -6.3572 -6.3174 -6.2983 -6.2711 -6.2236 -6.2000 -6.1933 -6.1795 -6.1534 -6.1365 -6.1194 -6.0880 -6.0632 -6.0517 -6.0338 -6.0299 -6.0245 -6.0132 -6.0083 -6.0015 -5.9896 -5.9672 -5.9601 -5.9503 -5.9484 -5.9426 -5.9357 -5.9306 -5.9113 -5.9063 -5.8935 -5.8507 -5.8408 -5.8136 -5.8040 -5.7757 -5.7654 -5.7524 -5.7432 -5.7183 -5.7069 -5.6889 -5.6873 -5.6704 -5.6664 -5.6581 -5.6501 -5.6246 -5.6113 -5.5699 -5.5450 -5.5140 -5.4819 -5.4632 -5.4465 -5.4369 -5.4299 -5.4199 -5.4135 -5.4091 -5.4002 -5.3976 -5.3848 -5.3812 -5.3764 -5.3702 -5.3087 -5.2617 -5.1730 -5.0617 -4.9398 -4.8881 -4.5603 -4.3610 -3.8283 -2.8558 -2.8253 -2.7664 -2.7408 -2.6465 -2.4438 -2.2984 -1.9114 -1.1326 -0.8531 -0.8124 -0.8001 -0.6961 -0.5869 -0.3999 -0.3433 -0.3195 -0.1084 0.0701 0.1217 0.1683 0.2051 0.2234 0.2473 0.2751 0.3363 0.3728 0.4738 0.5219 0.5826 0.8824 0.9168 0.9797 1.0133 1.0966 1.1834 1.2322 1.2709 1.5230 1.5685 1.5844 1.5922 1.6441 1.7191 1.7233 1.7250 1.7267 1.7551 1.7582 1.7590 1.7610 1.8223 1.8461 1.8516 1.8560 1.8836 1.9194 1.9361 1.9485 1.9577 2.0041 2.0810 2.1214 2.1345 2.1896 2.1973 2.2053 2.2121 2.2282 2.3624 2.4133 2.4240 2.4347 2.4879 -74.0735 -74.0198 -74.0066 -74.0033 -73.9967 -73.9950 -73.9941 -73.9925 -73.9892 -73.9837 -73.9799 -73.9756 -73.9736 -73.9720 -73.9707 -73.9687 -73.9626 -73.9553 -73.9503 -73.9426 -73.9381 -73.9313 -73.9300 -73.9294 -73.9258 -73.9197 -73.9113 -73.8883 -73.8736 -73.8634 -73.8580 -73.8391 -73.8019 -73.6133 -73.6025 -73.5950 -73.5877 -73.5670 -73.5664 -73.5601 -73.5591 -73.5584 -73.5558 -73.5543 -73.5477 -73.5414 -73.5409 -73.5381 -73.5319 -73.5295 -73.5291 -73.5276 -73.5271 -73.5257 -73.5250 -73.5242 -73.5238 -73.5210 -73.5137 -73.5112 -73.5100 -73.5075 -73.5030 -73.5018 -73.5007 -73.5005 -73.5001 -73.4992 -73.4974 -73.4935 -73.4930 -73.4917 -73.4877 -73.4856 -73.4802 -73.4798 -73.4759 -73.4732 -73.4642 -73.4617 -73.4606 -27.6954 -25.9380 -25.2061 -18.0790 -15.0261 -13.4451 -12.9394 -12.2155 -11.5765 -11.2671 -10.2689 -10.0449 -9.9854 -9.9161 -9.5962 -9.4358 -9.3169 -9.2554 -9.1068 -8.9263 -8.7540 -8.6174 -8.5211 -8.4913 -8.4599 -8.4193 -8.3543 -8.2597 -8.1726 -8.1528 -8.1247 -8.0916 -8.0852 -8.0801 -8.0373 -8.0129 -7.9546 -7.8903 -7.8621 -7.8529 -7.8357 -7.7413 -7.7300 -7.6931 -7.6500 -7.5637 -7.5474 -7.5380 -7.5149 -7.4507 -7.4195 -7.3944 -7.3376 -7.3120 -7.2214 -7.1923 -7.1748 -7.1610 -7.1542 -7.1335 -7.0145 -6.9905 -6.9838 -6.9514 -6.9431 -6.9111 -6.8875 -6.8666 -6.8608 -6.8252 -6.8231 -6.8072 -6.7879 -6.7850 -6.7744 -6.7544 -6.7380 -6.7282 -6.7089 -6.6836 -6.6494 -6.6393 -6.5617 -6.5204 -6.5084 -6.4721 -6.4528 -6.4306 -6.3989 -6.3789 -6.3531 -6.3471 -6.3401 -6.3344 -6.3255 -6.3162 -6.2747 -6.2653 -6.2457 -6.2276 -6.2078 -6.1970 -6.1786 -6.1658 -6.1160 -6.0826 -6.0558 -6.0320 -6.0070 -5.9993 -5.9897 -5.9670 -5.9608 -5.9546 -5.9528 -5.9463 -5.9176 -5.9109 -5.9017 -5.8885 -5.8705 -5.8285 -5.8102 -5.8004 -5.7870 -5.7729 -5.7627 -5.7527 -5.7428 -5.7202 -5.7080 -5.6870 -5.6700 -5.6615 -5.6533 -5.6381 -5.6314 -5.6148 -5.5940 -5.5528 -5.5417 -5.5175 -5.5093 -5.5004 -5.4810 -5.4718 -5.4643 -5.4582 -5.4443 -5.4378 -5.4079 -5.3603 -5.3537 -5.3124 -5.2882 -5.2765 -5.1639 -4.8709 -4.8043 -4.7256 -4.5541 -4.4599 -3.9874 -3.8618 -3.7174 -3.3770 -3.3167 -3.2112 -2.7692 -2.1681 -1.9329 -1.6865 -1.1803 -1.1661 -1.1152 -1.0012 -0.9443 -0.7398 -0.6902 -0.5724 -0.5487 -0.5159 -0.4431 -0.3958 -0.3151 -0.1672 -0.0582 0.0225 0.1801 0.2431 0.3071 0.3388 0.3551 0.4304 0.4482 0.5153 0.5356 0.6599 0.6740 0.7365 0.7998 0.8194 0.8639 0.9749 1.0441 1.1499 1.1963 1.2079 1.2590 1.4354 1.4694 1.5142 1.5237 1.6922 1.7594 1.8516 1.9179 1.9556 2.0058 2.0111 2.0381 2.0416 2.0742 2.1218 2.1322 2.1548 2.2117 2.2277 2.2565 2.2965 2.3331 2.3970 2.4635 2.4775 2.4935 2.5870 2.6520 2.6672 2.7161 -74.0736 -74.0195 -74.0042 -74.0030 -74.0014 -73.9967 -73.9955 -73.9888 -73.9877 -73.9864 -73.9773 -73.9731 -73.9727 -73.9715 -73.9702 -73.9695 -73.9590 -73.9570 -73.9546 -73.9484 -73.9380 -73.9357 -73.9290 -73.9267 -73.9232 -73.9165 -73.9113 -73.8883 -73.8735 -73.8636 -73.8585 -73.8393 -73.8020 -73.6128 -73.6016 -73.5975 -73.5863 -73.5669 -73.5623 -73.5605 -73.5603 -73.5526 -73.5512 -73.5490 -73.5484 -73.5466 -73.5460 -73.5426 -73.5396 -73.5382 -73.5309 -73.5292 -73.5277 -73.5273 -73.5248 -73.5228 -73.5177 -73.5155 -73.5133 -73.5067 -73.5046 -73.5037 -73.5031 -73.5021 -73.5010 -73.5003 -73.4998 -73.4990 -73.4976 -73.4971 -73.4968 -73.4920 -73.4880 -73.4858 -73.4802 -73.4796 -73.4759 -73.4732 -73.4642 -73.4616 -73.4606 -27.6952 -25.9387 -25.2057 -18.0764 -15.0256 -13.4474 -12.9610 -12.2014 -11.5131 -11.3377 -10.2955 -10.0419 -9.9475 -9.8945 -9.6552 -9.3921 -9.3117 -9.2961 -9.0984 -8.9182 -8.7584 -8.6078 -8.5131 -8.4751 -8.4426 -8.4155 -8.3446 -8.2921 -8.1726 -8.1388 -8.1288 -8.0931 -8.0835 -8.0711 -8.0514 -8.0262 -7.8753 -7.8693 -7.8641 -7.8405 -7.8115 -7.7854 -7.7371 -7.7031 -7.6725 -7.5581 -7.5387 -7.5314 -7.4993 -7.4813 -7.3934 -7.3738 -7.3392 -7.3080 -7.2437 -7.2310 -7.1844 -7.1703 -7.1669 -7.1233 -7.0292 -7.0064 -6.9778 -6.9634 -6.9527 -6.9235 -6.8969 -6.8600 -6.8478 -6.8333 -6.8189 -6.8110 -6.7881 -6.7823 -6.7643 -6.7416 -6.7378 -6.7250 -6.7054 -6.6875 -6.6456 -6.6336 -6.5762 -6.5299 -6.5113 -6.4985 -6.4656 -6.4568 -6.4224 -6.3768 -6.3716 -6.3524 -6.3416 -6.3356 -6.3266 -6.3130 -6.3062 -6.2732 -6.2332 -6.2242 -6.2174 -6.1919 -6.1758 -6.1537 -6.1163 -6.0825 -6.0386 -6.0222 -6.0170 -5.9962 -5.9864 -5.9733 -5.9655 -5.9543 -5.9431 -5.9326 -5.9270 -5.9187 -5.9063 -5.8799 -5.8716 -5.8533 -5.8206 -5.8019 -5.7993 -5.7876 -5.7615 -5.7510 -5.7180 -5.6972 -5.6853 -5.6795 -5.6724 -5.6658 -5.6541 -5.6466 -5.6340 -5.6026 -5.5949 -5.5793 -5.5382 -5.5328 -5.5168 -5.5050 -5.4781 -5.4684 -5.4619 -5.4609 -5.4393 -5.4372 -5.4150 -5.3606 -5.3377 -5.3105 -5.2948 -5.2830 -4.9904 -4.8811 -4.8343 -4.7226 -4.4888 -4.3621 -4.0124 -3.8336 -3.7674 -3.4418 -3.3048 -3.0963 -2.8193 -2.3602 -1.9819 -1.4188 -1.2527 -1.1876 -1.0999 -1.0389 -0.9674 -0.9005 -0.6841 -0.5526 -0.5346 -0.5153 -0.4311 -0.3306 -0.2614 -0.1131 -0.0601 -0.0361 0.1725 0.2137 0.3041 0.3373 0.3517 0.4184 0.4510 0.4716 0.5402 0.6207 0.6598 0.7366 0.7915 0.8660 0.9650 0.9985 1.0605 1.1771 1.1986 1.2079 1.2887 1.4663 1.5006 1.5294 1.6477 1.7029 1.7350 1.8660 1.8999 1.9579 1.9840 2.0085 2.0201 2.0437 2.0495 2.1200 2.1338 2.1479 2.1621 2.2108 2.2395 2.3028 2.3389 2.3953 2.4257 2.4858 2.5039 2.5802 2.6285 2.6618 2.7042 -74.0736 -74.0200 -74.0069 -74.0035 -74.0018 -73.9969 -73.9953 -73.9928 -73.9885 -73.9872 -73.9757 -73.9722 -73.9714 -73.9703 -73.9695 -73.9634 -73.9585 -73.9570 -73.9505 -73.9482 -73.9381 -73.9356 -73.9304 -73.9293 -73.9250 -73.9167 -73.9113 -73.8882 -73.8737 -73.8640 -73.8587 -73.8392 -73.8019 -73.6131 -73.6023 -73.5975 -73.5877 -73.5670 -73.5664 -73.5607 -73.5605 -73.5586 -73.5559 -73.5524 -73.5486 -73.5473 -73.5464 -73.5308 -73.5290 -73.5278 -73.5274 -73.5271 -73.5258 -73.5238 -73.5236 -73.5227 -73.5177 -73.5155 -73.5139 -73.5112 -73.5098 -73.5076 -73.5045 -73.5030 -73.5014 -73.5005 -73.5003 -73.4999 -73.4992 -73.4974 -73.4967 -73.4932 -73.4880 -73.4859 -73.4802 -73.4798 -73.4760 -73.4732 -73.4642 -73.4618 -73.4606 -27.6952 -25.9387 -25.2056 -18.0762 -15.0247 -13.4468 -12.9518 -11.9511 -11.4928 -11.1555 -11.0342 -10.3948 -10.1779 -9.9574 -9.5827 -9.2368 -8.9485 -8.9091 -8.8513 -8.7682 -8.6752 -8.5611 -8.5295 -8.5019 -8.4728 -8.3908 -8.3410 -8.3134 -8.2511 -8.1921 -8.1655 -8.1340 -8.0600 -8.0446 -8.0379 -8.0114 -7.9996 -7.9692 -7.9548 -7.8500 -7.8192 -7.8055 -7.7851 -7.7300 -7.6749 -7.5902 -7.5801 -7.5590 -7.5100 -7.4802 -7.3715 -7.3488 -7.3238 -7.2945 -7.2809 -7.2791 -7.2650 -7.2162 -7.1614 -7.0527 -7.0281 -7.0227 -7.0051 -6.9811 -6.9564 -6.9280 -6.9154 -6.8689 -6.8586 -6.8363 -6.8196 -6.7964 -6.7864 -6.7689 -6.7428 -6.7177 -6.7074 -6.7001 -6.6852 -6.6624 -6.6293 -6.6163 -6.6084 -6.5905 -6.5610 -6.5265 -6.5083 -6.4685 -6.4598 -6.4426 -6.4120 -6.3903 -6.3749 -6.3491 -6.3363 -6.3330 -6.3303 -6.3080 -6.2953 -6.2734 -6.2624 -6.2243 -6.1841 -6.1635 -6.1316 -6.1141 -6.1039 -6.0785 -6.0446 -6.0257 -6.0094 -5.9955 -5.9794 -5.9613 -5.9488 -5.9428 -5.9283 -5.9162 -5.9099 -5.8950 -5.8844 -5.8627 -5.8466 -5.8332 -5.8284 -5.8118 -5.7857 -5.7719 -5.7445 -5.7377 -5.7216 -5.7137 -5.7001 -5.6784 -5.6637 -5.6363 -5.6024 -5.5862 -5.5710 -5.5501 -5.5383 -5.5162 -5.5065 -5.4824 -5.4684 -5.4504 -5.4376 -5.4132 -5.3972 -5.3857 -5.3693 -5.3252 -5.2377 -5.1627 -5.1445 -4.9521 -4.7545 -4.6690 -4.5778 -4.3247 -4.1992 -4.1064 -3.9919 -3.6987 -3.4513 -3.1156 -2.9557 -2.7999 -2.6405 -2.3948 -2.3528 -2.1434 -2.0663 -2.0152 -1.8139 -1.2970 -0.9152 -0.6637 -0.5124 -0.3981 -0.3432 -0.2713 -0.2479 -0.2303 -0.1458 -0.0856 -0.0223 0.0704 0.1633 0.2235 0.2524 0.3963 0.4480 0.4698 0.4936 0.5623 0.5877 0.5910 0.6213 0.6247 0.6391 0.7009 0.7186 0.7877 0.8164 0.8488 0.8806 0.9573 1.0011 1.0625 1.0819 1.0908 1.1457 1.3035 1.3219 1.3646 1.4415 1.4605 1.4742 1.4914 1.5160 1.5619 1.5963 1.6627 1.7493 1.7806 1.8171 1.8434 1.9299 1.9649 1.9956 2.0284 2.1831 2.2269 2.3252 2.3682 2.3931 2.4353 2.5495 -74.0736 -74.0200 -74.0068 -74.0035 -74.0018 -73.9969 -73.9953 -73.9928 -73.9885 -73.9872 -73.9757 -73.9721 -73.9715 -73.9703 -73.9694 -73.9634 -73.9585 -73.9570 -73.9505 -73.9482 -73.9381 -73.9356 -73.9303 -73.9293 -73.9250 -73.9168 -73.9113 -73.8882 -73.8737 -73.8641 -73.8587 -73.8392 -73.8019 -73.6130 -73.6024 -73.5975 -73.5877 -73.5670 -73.5664 -73.5607 -73.5605 -73.5586 -73.5559 -73.5524 -73.5487 -73.5473 -73.5463 -73.5309 -73.5290 -73.5279 -73.5273 -73.5272 -73.5259 -73.5238 -73.5234 -73.5227 -73.5178 -73.5154 -73.5139 -73.5112 -73.5098 -73.5076 -73.5046 -73.5030 -73.5013 -73.5005 -73.5003 -73.4999 -73.4992 -73.4974 -73.4968 -73.4932 -73.4880 -73.4859 -73.4802 -73.4798 -73.4760 -73.4732 -73.4642 -73.4618 -73.4606 -27.6952 -25.9386 -25.2056 -18.0762 -15.0247 -13.4469 -12.9521 -11.9422 -11.5198 -11.1089 -11.0592 -10.4052 -10.1658 -9.9585 -9.5930 -9.2179 -8.9784 -8.9066 -8.8416 -8.7756 -8.6572 -8.5742 -8.5263 -8.5038 -8.4505 -8.3923 -8.3483 -8.3192 -8.2491 -8.1903 -8.1701 -8.1359 -8.0595 -8.0492 -8.0292 -8.0120 -7.9983 -7.9719 -7.9459 -7.8753 -7.8119 -7.8060 -7.7839 -7.7311 -7.6637 -7.5908 -7.5796 -7.5550 -7.5191 -7.4725 -7.3704 -7.3490 -7.3301 -7.2948 -7.2801 -7.2749 -7.2687 -7.2198 -7.1694 -7.0492 -7.0296 -7.0141 -6.9994 -6.9767 -6.9568 -6.9376 -6.9014 -6.8803 -6.8603 -6.8410 -6.8143 -6.8008 -6.7851 -6.7513 -6.7464 -6.7260 -6.7103 -6.6980 -6.6846 -6.6602 -6.6198 -6.6154 -6.6077 -6.5904 -6.5663 -6.5331 -6.5125 -6.4809 -6.4616 -6.4307 -6.4131 -6.3882 -6.3730 -6.3531 -6.3395 -6.3334 -6.3310 -6.3064 -6.2930 -6.2768 -6.2606 -6.2150 -6.2051 -6.1527 -6.1302 -6.1173 -6.0988 -6.0799 -6.0437 -6.0294 -6.0065 -6.0010 -5.9770 -5.9618 -5.9472 -5.9387 -5.9251 -5.9188 -5.9103 -5.8997 -5.8797 -5.8532 -5.8489 -5.8355 -5.8265 -5.8127 -5.7833 -5.7783 -5.7460 -5.7372 -5.7270 -5.7148 -5.7003 -5.6768 -5.6507 -5.6395 -5.6045 -5.5860 -5.5691 -5.5507 -5.5382 -5.5201 -5.5053 -5.4839 -5.4685 -5.4504 -5.4319 -5.4099 -5.4015 -5.3813 -5.3675 -5.3106 -5.2396 -5.1872 -5.1473 -4.9646 -4.7273 -4.6695 -4.5980 -4.3244 -4.1885 -4.1066 -3.9943 -3.7163 -3.4021 -3.1471 -2.9469 -2.7860 -2.6401 -2.4150 -2.3592 -2.1466 -2.0569 -2.0221 -1.8146 -1.3037 -0.8580 -0.7183 -0.4906 -0.4456 -0.3349 -0.2680 -0.2485 -0.2296 -0.1477 -0.0802 -0.0184 0.0830 0.1724 0.2252 0.2758 0.3647 0.4435 0.4695 0.4976 0.5619 0.5862 0.5886 0.6212 0.6226 0.6426 0.7004 0.7181 0.7893 0.8159 0.8221 0.8711 0.9590 0.9930 1.0635 1.0782 1.0898 1.1498 1.3041 1.3291 1.3558 1.4424 1.4714 1.4765 1.4898 1.5202 1.5765 1.6471 1.7083 1.7563 1.7777 1.8121 1.8664 1.9130 1.9491 1.9766 2.0099 2.1873 2.1982 2.3236 2.3492 2.3922 2.4274 2.5550</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1600">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 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 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 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 0.06606 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 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 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 1.31885 0.17227 0.00066 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 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 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 1.55585 0.07792 0.00693 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 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 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 1.99934 1.96383 1.36575 0.00024 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 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 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 1.99887 1.96402 1.38903 0.00062 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 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 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 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="102"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">-0.007942 -0.035525 0.101211 0.019694 -0.010561 -0.029248 0.007520 -0.024125 -0.029250 0.002334 0.097203 -0.023729 0.050295 0.020505 -0.000614 -0.010509 0.009225 -0.041711 -0.025547 -0.141095 0.078763 0.030502 -0.077615 -0.036886 -0.034233 -0.101709 -0.046933 0.002393 0.000417 -0.003476 0.000792 -0.000922 0.000016 0.003869 0.002961 0.004990 0.000196 0.002317 0.000053 0.001670 0.010723 0.006032 -0.001628 0.003545 0.000581 -0.004454 0.000329 -0.000948 -0.002510 0.000472 -0.000691 -0.005894 0.004664 -0.004624 -0.001826 0.006220 0.002379 -0.005703 0.014512 -0.001861 -0.002944 0.004942 0.000555 -0.003192 0.000881 -0.000178 0.001951 -0.000363 0.000905 -0.008121 0.003415 0.000968 0.001110 0.003819 0.003878 -0.000482 0.011902 0.004181 -0.002140 0.005007 0.001661 -0.024379 0.022125 0.006036 -0.010237 0.037571 -0.002203 0.046934 -0.012939 0.000709 -0.024563 0.052679 0.002741 0.005312 0.000440 -0.001023 -0.016537 0.015806 -0.028635 0.018267 0.073171 0.036350</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">-149.74449075</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-149.68934936</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-149.71692006</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-3.9583</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.668700218</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.668700218</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">60.0</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="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.55621"
                        xFract="0.33333028"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.11249"
                        xFract="0.66666969"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.55621"
                        yFract="0.33333028"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.55621"
                        xFract="0.33333028"
                        y3="2.55621"
                        yFract="0.33333028"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.11249"
                        xFract="0.66666969"
                        y3="2.55621"
                        yFract="0.33333028"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.11249"
                        yFract="0.66666969"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.55621"
                        xFract="0.33333028"
                        y3="5.11249"
                        yFract="0.66666969"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="5.11249"
                        xFract="0.66666969"
                        y3="5.11249"
                        yFract="0.66666969"
                        z3="30.0000"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.00188"
                        xFract="0.00024515"
                        y3="7.66494"
                        yFract="0.99950967"
                        z3="33.46279"
                        zFract="0.55771317"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="1.28804"
                        xFract="0.16796067"
                        y3="1.28211"
                        yFract="0.16718739"
                        z3="31.72411"
                        zFract="0.52873517"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.54243"
                        xFract="0.33153337"
                        y3="7.64824"
                        yFract="0.99733198"
                        z3="33.44096"
                        zFract="0.55734933"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="3.85077"
                        xFract="0.50214116"
                        y3="1.26639"
                        yFract="0.1651375"
                        z3="31.7205"
                        zFract="0.528675"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.13984"
                        xFract="0.67023614"
                        y3="7.61931"
                        yFract="0.99355951"
                        z3="33.43443"
                        zFract="0.5572405"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="6.40031"
                        xFract="0.83460167"
                        y3="1.27694"
                        yFract="0.16651322"
                        z3="31.72287"
                        zFract="0.5287145"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="0.03319"
                        xFract="0.00432798"
                        y3="2.55574"
                        yFract="0.33326899"
                        z3="33.46105"
                        zFract="0.55768417"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="1.30457"
                        xFract="0.17011618"
                        y3="3.83383"
                        yFract="0.49993218"
                        z3="31.74593"
                        zFract="0.52909883"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.55763"
                        xFract="0.33351545"
                        y3="2.49977"
                        yFract="0.32597049"
                        z3="33.50765"
                        zFract="0.55846083"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.83911"
                        xFract="0.50062069"
                        y3="3.82421"
                        yFract="0.49867773"
                        z3="31.74457"
                        zFract="0.52907617"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.19368"
                        xFract="0.67725688"
                        y3="2.47742"
                        yFract="0.32305605"
                        z3="33.55418"
                        zFract="0.55923633"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.35958"
                        xFract="0.82929047"
                        y3="3.81487"
                        yFract="0.49745979"
                        z3="31.75354"
                        zFract="0.52922567"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63455"
                        xFract="0.9955468"
                        y3="5.10274"
                        yFract="0.66539829"
                        z3="33.47193"
                        zFract="0.5578655"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.27386"
                        xFract="0.16611159"
                        y3="6.3735"
                        yFract="0.83110564"
                        z3="31.72959"
                        zFract="0.5288265"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.47824"
                        xFract="0.32316298"
                        y3="5.14045"
                        yFract="0.67031568"
                        z3="33.52377"
                        zFract="0.5587295"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.82878"
                        xFract="0.49927366"
                        y3="6.36599"
                        yFract="0.83012633"
                        z3="31.73622"
                        zFract="0.528937"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.10983"
                        xFract="0.66632283"
                        y3="5.09335"
                        yFract="0.66417383"
                        z3="33.55557"
                        zFract="0.5592595"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.37488"
                        xFract="0.83128559"
                        y3="6.35558"
                        yFract="0.82876887"
                        z3="31.73625"
                        zFract="0.5289375"/>
                  <atom elementType="O"
                        id="a28"
                        x3="3.82506"
                        xFract="0.49878857"
                        y3="1.22874"
                        yFract="0.16022793"
                        z3="35.80964"
                        zFract="0.59682733"/>
                  <atom elementType="O"
                        id="a29"
                        x3="3.69382"
                        xFract="0.48167485"
                        y3="4.82588"
                        yFract="0.62929569"
                        z3="35.19517"
                        zFract="0.58658617"/>
                  <atom elementType="O"
                        id="a30"
                        x3="2.94194"
                        xFract="0.38362955"
                        y3="3.49919"
                        yFract="0.45629506"
                        z3="36.88989"
                        zFract="0.6148315"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.93414"
                        xFract="0.51301262"
                        y3="2.41478"
                        yFract="0.31488778"
                        z3="35.03448"
                        zFract="0.583908"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.52783"
                        xFract="0.46002972"
                        y3="3.60665"
                        yFract="0.47030786"
                        z3="35.65799"
                        zFract="0.59429983"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23258"
                        xFract="0.42152906"
                        y3="1.39907"
                        yFract="0.182439"
                        z3="36.57361"
                        zFract="0.60956017"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.59958"
                        xFract="0.33898574"
                        y3="4.37761"
                        yFract="0.5708412"
                        z3="37.15218"
                        zFract="0.619203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="C2H2Cu27O3">
                  <atomArray count="2 2 27 3" elementType="C H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1787.7616000000007</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H2O3.27Cu/c3-1-2(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-4H;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,28,30,29;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;25;26;27;24/CRV:1.2,2.3,5-1;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:34CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOOCC3HH/rB:s1;s2;s1;s2s4;s3s5;s4;s5s7;s6s8;;s1s2s4s5;s10;s2s3s5s6s11;s12;s3s6s13;s11;s4s5s7s8s11s16;s11s13s16s17;s5s6s8s9s13s17s18;s13s15s18s19;s6s9s15s19s20;s21;s7s8s10s12s17;s12s17s18s19s23;s8s9s12s14s19s23s24;s14s19s20s21s22s24s25;s9s14s21s22s25s26;;s24;;s18s20s28;s29s30s31;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
