<?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">5.3.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Dez12 (build Jan 17 2013 15:17:09) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2015-04-10T11:42:23.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.137799978</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.137799978117393</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.563199997</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="2.69202313"
                        xFract="0.22088703"
                        y3="1.54929981"
                        yFract="0.2198355"
                        z3="6.32333595"
                        zFract="0.29324664"/>
                  <atom elementType="Ru"
                        id="a2"
                        x3="4.03045157"
                        xFract="0.21595755"
                        y3="3.9370073"
                        yFract="0.55863556"
                        z3="6.34009163"
                        zFract="0.29402369"/>
                  <atom elementType="Ru"
                        id="a3"
                        x3="5.43202002"
                        xFract="0.22239401"
                        y3="6.27387262"
                        yFract="0.89022145"
                        z3="6.3195667"
                        zFract="0.29307184"/>
                  <atom elementType="Ru"
                        id="a4"
                        x3="5.43963781"
                        xFract="0.55677089"
                        y3="1.57399715"
                        yFract="0.22333989"
                        z3="6.36417039"
                        zFract="0.29514035"/>
                  <atom elementType="Ru"
                        id="a5"
                        x3="6.77092094"
                        xFract="0.55717017"
                        y3="3.87421927"
                        yFract="0.54972635"
                        z3="6.40575093"
                        zFract="0.29706866"/>
                  <atom elementType="Ru"
                        id="a6"
                        x3="8.13425133"
                        xFract="0.55717056"
                        y3="6.23557128"
                        yFract="0.88478674"
                        z3="6.34036786"
                        zFract="0.2940365"/>
                  <atom elementType="Ru"
                        id="a7"
                        x3="8.18494177"
                        xFract="0.89744131"
                        y3="1.52722522"
                        yFract="0.21670326"
                        z3="6.30775136"
                        zFract="0.2925239"/>
                  <atom elementType="Ru"
                        id="a8"
                        x3="9.4821155"
                        xFract="0.88737989"
                        y3="3.91581259"
                        yFract="0.55562817"
                        z3="6.32781419"
                        zFract="0.29345432"/>
                  <atom elementType="Ru"
                        id="a9"
                        x3="10.84284554"
                        xFract="0.88749626"
                        y3="6.27102591"
                        yFract="0.88981752"
                        z3="6.31890212"
                        zFract="0.29304102"/>
                  <atom elementType="Ru"
                        id="a10"
                        x3="1.36571464"
                        xFract="0.11249565"
                        y3="0.77985163"
                        yFract="0.11065584"
                        z3="4.27745813"
                        zFract="0.19836843"/>
                  <atom elementType="Ru"
                        id="a11"
                        x3="2.70849762"
                        xFract="0.11089278"
                        y3="3.12821255"
                        yFract="0.44387288"
                        z3="4.27138399"
                        zFract="0.19808674"/>
                  <atom elementType="Ru"
                        id="a12"
                        x3="4.07080452"
                        xFract="0.11120994"
                        y3="5.48332692"
                        yFract="0.77804819"
                        z3="4.27450699"
                        zFract="0.19823157"/>
                  <atom elementType="Ru"
                        id="a13"
                        x3="4.07645236"
                        xFract="0.44546661"
                        y3="0.78173374"
                        yFract="0.1109229"
                        z3="4.2844955"
                        zFract="0.19869479"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="5.43594284"
                        xFract="0.44504002"
                        y3="3.14245316"
                        yFract="0.44589353"
                        z3="4.26456247"
                        zFract="0.19777039"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="6.79034021"
                        xFract="0.4454676"
                        y3="5.48231144"
                        yFract="0.7779041"
                        z3="4.24607419"
                        zFract="0.19691299"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="6.78102723"
                        xFract="0.77803938"
                        y3="0.77855403"
                        yFract="0.11047172"
                        z3="4.26010234"
                        zFract="0.19756355"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="8.13406001"
                        xFract="0.77685753"
                        y3="3.13873382"
                        yFract="0.44536578"
                        z3="4.2617323"
                        zFract="0.19763914"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="9.48886052"
                        xFract="0.77710368"
                        y3="5.48184764"
                        yFract="0.77783829"
                        z3="4.24976214"
                        zFract="0.19708402"/>
                  <atom elementType="Ru"
                        id="a19"
                        x3="2.71261364"
                        xFract="0.22222334"
                        y3="1.56612821"
                        yFract="0.22222334"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a20"
                        x3="4.06891362"
                        xFract="0.22222334"
                        y3="3.91530869"
                        yFract="0.55555667"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a21"
                        x3="5.42521364"
                        xFract="0.22222334"
                        y3="6.26448925"
                        yFract="0.88889001"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a22"
                        x3="5.4252136"
                        xFract="0.55555667"
                        y3="1.56612821"
                        yFract="0.22222334"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a23"
                        x3="6.78151359"
                        xFract="0.55555667"
                        y3="3.91530869"
                        yFract="0.55555667"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a24"
                        x3="8.13781361"
                        xFract="0.55555667"
                        y3="6.26448925"
                        yFract="0.88889001"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a25"
                        x3="8.13781365"
                        xFract="0.88889001"
                        y3="1.56612821"
                        yFract="0.22222334"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a26"
                        x3="9.49411363"
                        xFract="0.88889001"
                        y3="3.91530869"
                        yFract="0.55555667"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a27"
                        x3="10.85041366"
                        xFract="0.88889001"
                        y3="6.26448925"
                        yFract="0.88889001"
                        z3="2.14095234"
                        zFract="0.09928732"/>
                  <atom elementType="Ru"
                        id="a28"
                        x3="1.35628643"
                        xFract="0.11111"
                        y3="0.78305234"
                        yFract="0.11111"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a29"
                        x3="2.71258642"
                        xFract="0.11111"
                        y3="3.13223282"
                        yFract="0.44444333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a30"
                        x3="4.06888644"
                        xFract="0.11111"
                        y3="5.48141337"
                        yFract="0.77777667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a31"
                        x3="4.06888648"
                        xFract="0.44444334"
                        y3="0.78305234"
                        yFract="0.11111"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a32"
                        x3="5.42518638"
                        xFract="0.44444333"
                        y3="3.13223282"
                        yFract="0.44444333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a33"
                        x3="6.78148641"
                        xFract="0.44444333"
                        y3="5.48141337"
                        yFract="0.77777667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a34"
                        x3="6.78148645"
                        xFract="0.77777667"
                        y3="0.78305234"
                        yFract="0.11111"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a35"
                        x3="8.13778643"
                        xFract="0.77777667"
                        y3="3.13223282"
                        yFract="0.44444333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a36"
                        x3="9.49408645"
                        xFract="0.77777667"
                        y3="5.48141337"
                        yFract="0.77777667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.02366542"
                        xFract="0.44316065"
                        y3="4.1869084"
                        yFract="0.59409489"
                        z3="8.6316985"
                        zFract="0.40029766"/>
                  <atom elementType="C"
                        id="a38"
                        x3="6.72570988"
                        xFract="0.65138092"
                        y3="2.46800309"
                        yFract="0.35019348"
                        z3="7.81319544"
                        zFract="0.36233933"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.35805136"
                        xFract="0.40996832"
                        y3="5.23393049"
                        yFract="0.74266047"
                        z3="8.48692404"
                        zFract="0.3935837"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.43788953"
                        xFract="0.52085112"
                        y3="3.80931198"
                        yFract="0.54051643"
                        z3="9.57372528"
                        zFract="0.44398444"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.20588927"
                        xFract="0.16420055"
                        y3="4.97039353"
                        yFract="0.7052663"
                        z3="8.54410318"
                        zFract="0.3962354"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.7687879"
                        xFract="0.57512586"
                        y3="1.88538699"
                        yFract="0.26752407"
                        z3="8.19340102"
                        zFract="0.37997148"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.50434895"
                        xFract="0.85936638"
                        y3="2.61712399"
                        yFract="0.37135276"
                        z3="8.58212815"
                        zFract="0.39799882"/>
                  <atom elementType="O"
                        id="a44"
                        x3="4.60092982"
                        xFract="0.27711046"
                        y3="4.06314927"
                        yFract="0.57653428"
                        z3="8.64720481"
                        zFract="0.40101677"/>
                  <atom elementType="O"
                        id="a45"
                        x3="7.73161378"
                        xFract="0.8080922"
                        y3="2.00142124"
                        yFract="0.28398857"
                        z3="8.6885074"
                        zFract="0.40293219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
               </bondArray>
               <formula concise="C2H5O2Ru36">
                  <atomArray count="2 5 2 36" elementType="C H O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3694.5402000000017</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">313.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ru C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">101.070 12.011 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">8.000 4.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 2 5 2</array>
               </module>
               <module cmlx:templateRef="grimmes" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" dictRef="cc:elementType" size="4">Ru C H O</array>
                  <array dataType="xsd:double" dictRef="v:grimmeC6" size="4">4.168 1.750 0.140 0.700</array>
                  <array dataType="xsd:double" dictRef="v:grimmeR0" size="4">1.639 1.452 1.001 1.342</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                        zFract="0.198695"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="5.43594"
                        xFract="0.44503989"
                        y3="3.14245"
                        yFract="0.44589308"
                        z3="4.26456"
                        zFract="0.19777028"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="6.79034"
                        xFract="0.44546768"
                        y3="5.48231"
                        yFract="0.7779039"
                        z3="4.24607"
                        zFract="0.1969128"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="6.78103"
                        xFract="0.77804001"
                        y3="0.77855"
                        yFract="0.11047115"
                        z3="4.2601"
                        zFract="0.19756344"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="8.13406"
                        xFract="0.7768578"
                        y3="3.13873"
                        yFract="0.44536524"
                        z3="4.26173"
                        zFract="0.19763903"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="9.48886"
                        xFract="0.77710345"
                        y3="5.48185"
                        yFract="0.77783863"
                        z3="4.24976"
                        zFract="0.19708392"/>
                  <atom elementType="Ru"
                        id="a19"
                        x3="2.71261"
                        xFract="0.22222277"
                        y3="1.56613"
                        yFract="0.22222359"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a20"
                        x3="4.06891"
                        xFract="0.2222228"
                        y3="3.91531"
                        yFract="0.55555686"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a21"
                        x3="5.42521"
                        xFract="0.22222284"
                        y3="6.26449"
                        yFract="0.88889012"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a22"
                        x3="5.42521"
                        xFract="0.5555561"
                        y3="1.56613"
                        yFract="0.22222359"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a23"
                        x3="6.78151"
                        xFract="0.55555614"
                        y3="3.91531"
                        yFract="0.55555686"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a24"
                        x3="8.13781"
                        xFract="0.55555617"
                        y3="6.26449"
                        yFract="0.88889012"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a25"
                        x3="8.13781"
                        xFract="0.88888943"
                        y3="1.56613"
                        yFract="0.22222359"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a26"
                        x3="9.49411"
                        xFract="0.88888947"
                        y3="3.91531"
                        yFract="0.55555686"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a27"
                        x3="10.85041"
                        xFract="0.88888951"
                        y3="6.26449"
                        yFract="0.88889012"
                        z3="2.14095"
                        zFract="0.09928721"/>
                  <atom elementType="Ru"
                        id="a28"
                        x3="1.35629"
                        xFract="0.1111106"
                        y3="0.78305"
                        yFract="0.11110967"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a29"
                        x3="2.71259"
                        xFract="0.11111064"
                        y3="3.13223"
                        yFract="0.44444293"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a30"
                        x3="4.06889"
                        xFract="0.11111068"
                        y3="5.48141"
                        yFract="0.77777619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a31"
                        x3="4.06889"
                        xFract="0.44444394"
                        y3="0.78305"
                        yFract="0.11110967"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a32"
                        x3="5.42519"
                        xFract="0.44444397"
                        y3="3.13223"
                        yFract="0.44444293"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a33"
                        x3="6.78149"
                        xFract="0.44444401"
                        y3="5.48141"
                        yFract="0.77777619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a34"
                        x3="6.78149"
                        xFract="0.77777727"
                        y3="0.78305"
                        yFract="0.11110967"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ru"
                        id="a35"
                        x3="8.13779"
                        xFract="0.77777731"
                        y3="3.13223"
                        yFract="0.44444293"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a36"
                        x3="9.49409"
                        xFract="0.77777734"
                        y3="5.48141"
                        yFract="0.77777619"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a37"
                        x3="6.02367"
                        xFract="0.4431611"
                        y3="4.18691"
                        yFract="0.59409512"
                        z3="8.6317"
                        zFract="0.40029773"/>
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                        id="a38"
                        x3="6.72571"
                        xFract="0.65138115"
                        y3="2.4680"
                        yFract="0.35019304"
                        z3="7.8132"
                        zFract="0.36233954"/>
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                        x3="6.35805"
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                        zFract="0.39358351"/>
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                        id="a40"
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                        xFract="0.16420089"
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                        yFract="0.7052658"
                        z3="8.5441"
                        zFract="0.39623525"/>
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                        id="a42"
                        x3="5.76879"
                        xFract="0.5751259"
                        y3="1.88539"
                        yFract="0.2675245"
                        z3="8.1934"
                        zFract="0.37997143"/>
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                        id="a43"
                        x3="8.50435"
                        xFract="0.85936679"
                        y3="2.61712"
                        yFract="0.37135219"
                        z3="8.58213"
                        zFract="0.39799891"/>
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                        id="a44"
                        x3="4.60093"
                        xFract="0.27711043"
                        y3="4.06315"
                        yFract="0.57653438"
                        z3="8.6472"
                        zFract="0.40101655"/>
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                        id="a45"
                        x3="7.73161"
                        xFract="0.80809182"
                        y3="2.00142"
                        yFract="0.28398839"
                        z3="8.68851"
                        zFract="0.40293231"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
               </bondArray>
               <formula concise="C2H5O2Ru36">
                  <atomArray count="2 5 2 36" elementType="C H O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3694.5402000000017</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
