<?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">2015-10-03T07:54:08.000</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="2.71289516"
                        xFract="0.22142291"
                        y3="1.57789796"
                        yFract="0.22389339"
                        z3="6.32820707"
                        zFract="0.29347254"/>
                  <atom elementType="Ru"
                        id="a2"
                        x3="4.02992973"
                        xFract="0.21783936"
                        y3="3.90957918"
                        yFract="0.55474369"
                        z3="6.3193405"
                        zFract="0.29306135"/>
                  <atom elementType="Ru"
                        id="a3"
                        x3="5.43742022"
                        xFract="0.22311477"
                        y3="6.27306688"
                        yFract="0.89010712"
                        z3="6.35136875"
                        zFract="0.29454667"/>
                  <atom elementType="Ru"
                        id="a4"
                        x3="5.40906796"
                        xFract="0.55449517"
                        y3="1.55312508"
                        yFract="0.22037828"
                        z3="6.32855899"
                        zFract="0.29348886"/>
                  <atom elementType="Ru"
                        id="a5"
                        x3="6.77161245"
                        xFract="0.55248918"
                        y3="3.94139594"
                        yFract="0.55925828"
                        z3="6.33345254"
                        zFract="0.2937158"/>
                  <atom elementType="Ru"
                        id="a6"
                        x3="8.16072591"
                        xFract="0.55568459"
                        y3="6.30237147"
                        yFract="0.89426525"
                        z3="6.31299186"
                        zFract="0.29276693"/>
                  <atom elementType="Ru"
                        id="a7"
                        x3="8.12355358"
                        xFract="0.88550959"
                        y3="1.58907635"
                        yFract="0.22547953"
                        z3="6.35476625"
                        zFract="0.29470423"/>
                  <atom elementType="Ru"
                        id="a8"
                        x3="9.51293942"
                        xFract="0.89051602"
                        y3="3.92499716"
                        yFract="0.5569314"
                        z3="6.32600504"
                        zFract="0.29337042"/>
                  <atom elementType="Ru"
                        id="a9"
                        x3="10.84158886"
                        xFract="0.88810299"
                        y3="6.26029737"
                        yFract="0.88829521"
                        z3="6.33562632"
                        zFract="0.29381661"/>
                  <atom elementType="Ru"
                        id="a10"
                        x3="1.34543736"
                        xFract="0.10999251"
                        y3="0.78001231"
                        yFract="0.11067864"
                        z3="4.29058926"
                        zFract="0.19897739"/>
                  <atom elementType="Ru"
                        id="a11"
                        x3="2.71120246"
                        xFract="0.11057987"
                        y3="3.13730796"
                        yFract="0.44516346"
                        z3="4.27248652"
                        zFract="0.19813787"/>
                  <atom elementType="Ru"
                        id="a12"
                        x3="4.06718495"
                        xFract="0.11043253"
                        y3="5.48801529"
                        yFract="0.77871344"
                        z3="4.26335127"
                        zFract="0.19771422"/>
                  <atom elementType="Ru"
                        id="a13"
                        x3="4.06646646"
                        xFract="0.44387081"
                        y3="0.7869306"
                        yFract="0.1116603"
                        z3="4.27010033"
                        zFract="0.19802721"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="5.42537205"
                        xFract="0.44451184"
                        y3="3.13158874"
                        yFract="0.44435194"
                        z3="4.26005857"
                        zFract="0.19756152"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="6.78310644"
                        xFract="0.44503534"
                        y3="5.47587492"
                        yFract="0.7769908"
                        z3="4.26267828"
                        zFract="0.19768301"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="6.78415845"
                        xFract="0.77815287"
                        y3="0.78237782"
                        yFract="0.11101429"
                        z3="4.26260324"
                        zFract="0.19767953"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="8.13767592"
                        xFract="0.77796749"
                        y3="3.12935178"
                        yFract="0.44403453"
                        z3="4.26133856"
                        zFract="0.19762088"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="9.49700206"
                        xFract="0.77786841"
                        y3="5.48517027"
                        yFract="0.77830975"
                        z3="4.26112659"
                        zFract="0.19761105"/>
                  <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="4.0688864"
                        xFract="0.44444333"
                        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="7.51894641"
                        xFract="0.7910559"
                        y3="1.87319862"
                        yFract="0.26579462"
                        z3="9.10250661"
                        zFract="0.42213153"/>
                  <atom elementType="C"
                        id="a38"
                        x3="6.19091987"
                        xFract="0.64946382"
                        y3="1.5687413"
                        yFract="0.22259412"
                        z3="9.6972285"
                        zFract="0.44971194"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.64285614"
                        xFract="0.62630369"
                        y3="4.41001263"
                        yFract="0.62575192"
                        z3="8.59212162"
                        zFract="0.39846227"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.01139911"
                        xFract="0.90954629"
                        y3="1.05601983"
                        yFract="0.1498423"
                        z3="8.53444718"
                        zFract="0.3957876"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.22177231"
                        xFract="0.83361298"
                        y3="2.4906832"
                        yFract="0.35341164"
                        z3="9.66269849"
                        zFract="0.4481106"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.66633251"
                        xFract="0.52063664"
                        y3="2.47595913"
                        yFract="0.35132239"
                        z3="10.02549178"
                        zFract="0.46493525"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.54145764"
                        xFract="0.60930438"
                        y3="1.00989036"
                        yFract="0.14329683"
                        z3="8.99951494"
                        zFract="0.41735526"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.32870129"
                        xFract="0.71250995"
                        y3="0.91874528"
                        yFract="0.13036394"
                        z3="10.58751503"
                        zFract="0.49099925"/>
                  <atom elementType="O"
                        id="a45"
                        x3="6.84012589"
                        xFract="0.56394618"
                        y3="3.89857734"
                        yFract="0.5531826"
                        z3="8.34703256"
                        zFract="0.38709619"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" 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 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" 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 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a34" 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 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" 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 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
               </bondArray>
               <formula concise="C2H6ORu36">
                  <atomArray count="2 6 1 36" elementType="C H O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3678.5408000000016</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">0.0400</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">308.0000</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:lvdw">
                  <scalar>true</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 6 1</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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               </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">-363.15497479</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-363.11959649</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-363.13728564</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.5238</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1718831E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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>
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                        x3="2.71138"
                        xFract="0.22168212"
                        y3="1.57162"
                        yFract="0.22300259"
                        z3="6.32682"
                        zFract="0.29340821"/>
                  <atom elementType="Ru"
                        id="a2"
                        x3="4.04306"
                        xFract="0.21863903"
                        y3="3.92105"
                        yFract="0.55637132"
                        z3="6.32259"
                        zFract="0.29321205"/>
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                        id="a3"
                        x3="5.42072"
                        xFract="0.22037348"
                        y3="6.28278"
                        yFract="0.89148535"
                        z3="6.33008"
                        zFract="0.2935594"/>
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                        id="a4"
                        x3="5.39982"
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                        y3="1.55352"
                        yFract="0.22043432"
                        z3="6.32697"
                        zFract="0.29341517"/>
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                        id="a5"
                        x3="6.77215"
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                        zFract="0.29445351"/>
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                        id="a6"
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                        y3="6.29568"
                        yFract="0.89331577"
                        z3="6.32425"
                        zFract="0.29328903"/>
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                        z3="6.42561"
                        zFract="0.29798963"/>
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                        x3="9.53102"
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                        y3="3.92734"
                        yFract="0.55726383"
                        z3="6.32775"
                        zFract="0.29345134"/>
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                        id="a9"
                        x3="10.84635"
                        xFract="0.88952007"
                        y3="6.24857"
                        yFract="0.88663117"
                        z3="6.33246"
                        zFract="0.29366977"/>
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                        id="a10"
                        x3="1.34447"
                        xFract="0.10925515"
                        y3="0.78873"
                        yFract="0.11191562"
                        z3="4.27904"
                        zFract="0.19844179"/>
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                        id="a11"
                        x3="2.70809"
                        xFract="0.11044699"
                        y3="3.13379"
                        yFract="0.44466428"
                        z3="4.27179"
                        zFract="0.19810557"/>
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                        id="a12"
                        x3="4.06914"
                        xFract="0.11045109"
                        y3="5.49114"
                        yFract="0.77915682"
                        z3="4.25714"
                        zFract="0.19742617"/>
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                        id="a13"
                        x3="4.06746"
                        xFract="0.44426041"
                        y3="0.78316"
                        yFract="0.11112528"
                        z3="4.27621"
                        zFract="0.19831055"/>
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                        id="a14"
                        x3="5.42333"
                        xFract="0.44427926"
                        y3="3.13133"
                        yFract="0.44431523"
                        z3="4.26043"
                        zFract="0.19757875"/>
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                        id="a15"
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                        y3="5.47944"
                        yFract="0.77749666"
                        z3="4.27056"
                        zFract="0.19804853"/>
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                        y3="0.78783"
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                        z3="4.2729"
                        zFract="0.19815705"/>
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                        id="a17"
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                        xFract="0.7770703"
                        y3="3.13499"
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                        z3="4.27654"
                        zFract="0.19832585"/>
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                        id="a18"
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                        y3="5.48685"
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                        z3="4.26925"
                        zFract="0.19798778"/>
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                        id="a19"
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                        zFract="0.09928721"/>
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                        id="a20"
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                        id="a21"
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                        y3="6.26449"
                        yFract="0.88889012"
                        z3="2.14095"
                        zFract="0.09928721"/>
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                        id="a22"
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                        y3="1.56613"
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                        z3="2.14095"
                        zFract="0.09928721"/>
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                        id="a23"
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                        id="a24"
                        x3="8.13781"
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                        y3="6.26449"
                        yFract="0.88889012"
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                        zFract="0.09928721"/>
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                        id="a25"
                        x3="8.13781"
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                        z3="2.14095"
                        zFract="0.09928721"/>
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                        id="a26"
                        x3="9.49411"
                        xFract="0.88888947"
                        y3="3.91531"
                        yFract="0.55555686"
                        z3="2.14095"
                        zFract="0.09928721"/>
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                        id="a27"
                        x3="10.85041"
                        xFract="0.88888951"
                        y3="6.26449"
                        yFract="0.88889012"
                        z3="2.14095"
                        zFract="0.09928721"/>
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                        id="a28"
                        x3="1.35629"
                        xFract="0.1111106"
                        y3="0.78305"
                        yFract="0.11110967"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a29"
                        x3="2.71259"
                        xFract="0.11111064"
                        y3="3.13223"
                        yFract="0.44444293"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a30"
                        x3="4.06889"
                        xFract="0.11111068"
                        y3="5.48141"
                        yFract="0.77777619"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a31"
                        x3="4.06889"
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                        y3="0.78305"
                        yFract="0.11110967"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
                        x3="5.42519"
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                        y3="3.13223"
                        yFract="0.44444293"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a33"
                        x3="6.78149"
                        xFract="0.44444401"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a34"
                        x3="6.78149"
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                        y3="0.78305"
                        yFract="0.11110967"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a35"
                        x3="8.13779"
                        xFract="0.77777731"
                        y3="3.13223"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="5.48141"
                        yFract="0.77777619"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="7.51552"
                        xFract="0.78970393"
                        y3="1.88632"
                        yFract="0.26765646"
                        z3="9.09839"
                        zFract="0.42194062"/>
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                        id="a38"
                        x3="6.1900"
                        xFract="0.64941615"
                        y3="1.56782"
                        yFract="0.22246339"
                        z3="9.70061"
                        zFract="0.44986876"/>
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                        id="a39"
                        x3="7.6410"
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                        yFract="0.62503782"
                        z3="8.59391"
                        zFract="0.39854521"/>
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                        id="a40"
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                        y3="1.05688"
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                        z3="8.54594"
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                        x3="5.66272"
                        xFract="0.52037216"
                        y3="2.47343"
                        yFract="0.35096352"
                        z3="10.02973"
                        zFract="0.4651318"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.54084"
                        xFract="0.60914266"
                        y3="1.0111"
                        yFract="0.14346847"
                        z3="9.00152"
                        zFract="0.41744825"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.32621"
                        xFract="0.71226875"
                        y3="0.91783"
                        yFract="0.13023407"
                        z3="10.59074"
                        zFract="0.49114881"/>
                  <atom elementType="O"
                        id="a45"
                        x3="6.84725"
                        xFract="0.56657594"
                        y3="3.87385"
                        yFract="0.54967395"
                        z3="8.36094"
                        zFract="0.38774115"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" 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 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a34" 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 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" 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 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
               </bondArray>
               <formula concise="C2H6ORu36">
                  <atomArray count="2 6 1 36" elementType="C H O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3678.5408000000016</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
