<?xml version="1.0" encoding="utf-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 Mar  2 2016 16:13:58) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2016-11-30T01:54:10.000+01:00</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="2.70446355"
                        xFract="0.22066051"
                        y3="1.57404007"
                        yFract="0.22334598"
                        z3="6.37891466"
                        zFract="0.29582412"/>
                  <atom elementType="Ru"
                        id="a2"
                        x3="4.06301498"
                        xFract="0.21894103"
                        y3="3.95135638"
                        yFract="0.5606716"
                        z3="6.31822525"
                        zFract="0.29300963"/>
                  <atom elementType="Ru"
                        id="a3"
                        x3="5.42858656"
                        xFract="0.2228206"
                        y3="6.26191288"
                        yFract="0.88852444"
                        z3="6.31215607"
                        zFract="0.29272817"/>
                  <atom elementType="Ru"
                        id="a4"
                        x3="5.44869978"
                        xFract="0.55886903"
                        y3="1.56011948"
                        yFract="0.22137074"
                        z3="6.36015188"
                        zFract="0.29495399"/>
                  <atom elementType="Ru"
                        id="a5"
                        x3="6.79019719"
                        xFract="0.55455487"
                        y3="3.94446959"
                        yFract="0.55969441"
                        z3="6.33193147"
                        zFract="0.29364526"/>
                  <atom elementType="Ru"
                        id="a6"
                        x3="8.13218217"
                        xFract="0.55766934"
                        y3="6.22495705"
                        yFract="0.88328065"
                        z3="6.31326334"
                        zFract="0.29277952"/>
                  <atom elementType="Ru"
                        id="a7"
                        x3="8.15690131"
                        xFract="0.89174795"
                        y3="1.5589061"
                        yFract="0.22119857"
                        z3="6.32213207"
                        zFract="0.29319081"/>
                  <atom elementType="Ru"
                        id="a8"
                        x3="9.47710913"
                        xFract="0.88564541"
                        y3="3.93158894"
                        yFract="0.55786673"
                        z3="6.33174344"
                        zFract="0.29363654"/>
                  <atom elementType="Ru"
                        id="a9"
                        x3="10.87285356"
                        xFract="0.89303995"
                        y3="6.24486255"
                        yFract="0.88610511"
                        z3="6.31600618"
                        zFract="0.29290672"/>
                  <atom elementType="Ru"
                        id="a10"
                        x3="1.35967786"
                        xFract="0.11085693"
                        y3="0.79249351"
                        yFract="0.11244964"
                        z3="4.28931509"
                        zFract="0.1989183"/>
                  <atom elementType="Ru"
                        id="a11"
                        x3="2.71014154"
                        xFract="0.11038312"
                        y3="3.1382436"
                        yFract="0.44529622"
                        z3="4.26784461"
                        zFract="0.1979226"/>
                  <atom elementType="Ru"
                        id="a12"
                        x3="4.07208057"
                        xFract="0.10969564"
                        y3="5.50688128"
                        yFract="0.7813904"
                        z3="4.23278435"
                        zFract="0.19629667"/>
                  <atom elementType="Ru"
                        id="a13"
                        x3="4.06430148"
                        xFract="0.44375625"
                        y3="0.78479548"
                        yFract="0.11135734"
                        z3="4.28623672"
                        zFract="0.19877554"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="5.42702325"
                        xFract="0.44459641"
                        y3="3.13325668"
                        yFract="0.44458861"
                        z3="4.25892132"
                        zFract="0.19750878"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="6.78209572"
                        xFract="0.44416428"
                        y3="5.48640197"
                        yFract="0.77848452"
                        z3="4.24644399"
                        zFract="0.19693014"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="6.77963953"
                        xFract="0.77698909"
                        y3="0.79095439"
                        yFract="0.11223125"
                        z3="4.27857187"
                        zFract="0.19842008"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="8.14773086"
                        xFract="0.77912181"
                        y3="3.13049722"
                        yFract="0.44419706"
                        z3="4.24826069"
                        zFract="0.19701439"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="9.49851069"
                        xFract="0.77817617"
                        y3="5.48344539"
                        yFract="0.778065"
                        z3="4.26256615"
                        zFract="0.19767781"/>
                  <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="5.39827154"
                        xFract="0.45374037"
                        y3="2.9545724"
                        yFract="0.41923448"
                        z3="8.8752859"
                        zFract="0.4115941"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.00386408"
                        xFract="0.25255751"
                        y3="3.37507693"
                        yFract="0.47890132"
                        z3="8.37308156"
                        zFract="0.38830422"/>
                  <atom elementType="C"
                        id="a39"
                        x3="6.50332786"
                        xFract="0.5201306"
                        y3="3.93281028"
                        yFract="0.55804003"
                        z3="8.47294095"
                        zFract="0.39293523"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.39264279"
                        xFract="0.45932842"
                        y3="2.86605909"
                        yFract="0.40667502"
                        z3="9.98748729"
                        zFract="0.46317278"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.5349"
                        xFract="0.1398798"
                        y3="4.151009"
                        yFract="0.589001"
                        z3="8.99386236"
                        zFract="0.41709312"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.82825462"
                        xFract="0.36711115"
                        y3="1.45626937"
                        yFract="0.20663509"
                        z3="8.68825899"
                        zFract="0.40292067"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.24421815"
                        xFract="0.41618049"
                        y3="4.94920453"
                        yFract="0.70225972"
                        z3="8.81042099"
                        zFract="0.40858597"/>
                  <atom elementType="O"
                        id="a44"
                        x3="5.65686255"
                        xFract="0.57863774"
                        y3="1.64202636"
                        yFract="0.23299279"
                        z3="8.3795999"
                        zFract="0.38860651"/>
                  <atom elementType="O"
                        id="a45"
                        x3="3.14957684"
                        xFract="0.23324311"
                        y3="2.1676461"
                        yFract="0.30757479"
                        z3="8.50543993"
                        zFract="0.39444238"/>
                  <atom elementType="O"
                        id="a46"
                        x3="7.79685623"
                        xFract="0.71411509"
                        y3="3.43903964"
                        yFract="0.48797721"
                        z3="8.81165181"
                        zFract="0.40864305"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" 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 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
               </bondArray>
               <formula concise="C 3 H 4 O 3 Ru 36">
                  <atomArray count="3 4 3 36" elementType="C H O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3722.5503000000017</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H4O3.36Ru/c4-1-3(6)2-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,39,37,45,46,44;1;2;3;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;4/CRV:1.3,2.3,5.1,6-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46RuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuCCCHHHHOO3O1/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10s11;s2s4s5s11s12s13;s3s5s6s12s14;s4s7s13s14;s5s7s8s14s15s16;s6s8s9s15s17;s10s11s13;s11s12s14s19;s12s15s20;s13s14s16s19s20;s14s15s17s20s21s22;s15s18s21s23;s16s17s22s23;s17s18s23s24s25;s18s24s26;s19;s19s20s28;s20s21s29;s19s22s28s29;s20s22s23s29s30s31;s21s23s24s30s32;s22s25s31s32;s23s25s26s32s33s34;s24s26s27s33s35;;s2s37;s5s37;s37;s38;;s39;s4s37;s1s38s42;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">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">2</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">322.0000</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:lhfcalc">
                  <scalar dataType="xsd:boolean">false</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">101.07 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">8.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 3 4 3</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">8.137799978 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">4.068899989 7.047541512 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.563199997</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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                        yFract="0.88610475"
                        z3="6.31601"
                        zFract="0.2929069"/>
                  <atom elementType="Ru"
                        id="a10"
                        x3="1.35968"
                        xFract="0.11085744"
                        y3="0.79249"
                        yFract="0.11244914"
                        z3="4.28931"
                        zFract="0.19891806"/>
                  <atom elementType="Ru"
                        id="a11"
                        x3="2.71014"
                        xFract="0.11038319"
                        y3="3.13824"
                        yFract="0.44529571"
                        z3="4.26784"
                        zFract="0.19792239"/>
                  <atom elementType="Ru"
                        id="a12"
                        x3="4.07208"
                        xFract="0.10969566"
                        y3="5.50688"
                        yFract="0.78139022"
                        z3="4.23278"
                        zFract="0.19629647"/>
                  <atom elementType="Ru"
                        id="a13"
                        x3="4.0643"
                        xFract="0.44375575"
                        y3="0.7848"
                        yFract="0.11135798"
                        z3="4.28624"
                        zFract="0.19877569"/>
                  <atom elementType="Ru"
                        id="a14"
                        x3="5.42702"
                        xFract="0.44459578"
                        y3="3.13326"
                        yFract="0.44458908"
                        z3="4.25892"
                        zFract="0.19750872"/>
                  <atom elementType="Ru"
                        id="a15"
                        x3="6.7821"
                        xFract="0.44416495"
                        y3="5.4864"
                        yFract="0.77848424"
                        z3="4.24644"
                        zFract="0.19692995"/>
                  <atom elementType="Ru"
                        id="a16"
                        x3="6.77964"
                        xFract="0.77698946"
                        y3="0.79095"
                        yFract="0.11223063"
                        z3="4.27857"
                        zFract="0.19841999"/>
                  <atom elementType="Ru"
                        id="a17"
                        x3="8.14773"
                        xFract="0.77912151"
                        y3="3.1305"
                        yFract="0.44419745"
                        z3="4.24826"
                        zFract="0.19701436"/>
                  <atom elementType="Ru"
                        id="a18"
                        x3="9.49851"
                        xFract="0.77817576"
                        y3="5.48345"
                        yFract="0.77806565"
                        z3="4.26257"
                        zFract="0.19767799"/>
                  <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"/>
                  <atom elementType="Ru"
                        id="a36"
                        x3="9.49409"
                        xFract="0.77777734"
                        y3="5.48141"
                        yFract="0.77777619"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.39827"
                        xFract="0.45374035"
                        y3="2.95457"
                        yFract="0.41923414"
                        z3="8.87529"
                        zFract="0.41159429"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.00386"
                        xFract="0.25255679"
                        y3="3.37508"
                        yFract="0.47890176"
                        z3="8.37308"
                        zFract="0.38830415"/>
                  <atom elementType="C"
                        id="a39"
                        x3="6.50333"
                        xFract="0.52013088"
                        y3="3.93281"
                        yFract="0.55803999"
                        z3="8.47294"
                        zFract="0.39293519"/>
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                        id="a40"
                        x3="5.39264"
                        xFract="0.45932801"
                        y3="2.86606"
                        yFract="0.40667515"
                        z3="9.98749"
                        zFract="0.46317291"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.5349"
                        xFract="0.13987973"
                        y3="4.15101"
                        yFract="0.58900114"
                        z3="8.99386"
                        zFract="0.41709301"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.82825"
                        xFract="0.36711054"
                        y3="1.45627"
                        yFract="0.20663518"
                        z3="8.68826"
                        zFract="0.40292072"/>
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                        id="a43"
                        x3="6.24422"
                        xFract="0.41618104"
                        y3="4.9492"
                        yFract="0.70225908"
                        z3="8.81042"
                        zFract="0.40858592"/>
                  <atom elementType="O"
                        id="a44"
                        x3="5.65686"
                        xFract="0.57863717"
                        y3="1.64203"
                        yFract="0.23299331"
                        z3="8.3796"
                        zFract="0.38860651"/>
                  <atom elementType="O"
                        id="a45"
                        x3="3.14958"
                        xFract="0.23324322"
                        y3="2.16765"
                        yFract="0.30757534"
                        z3="8.50544"
                        zFract="0.39444238"/>
                  <atom elementType="O"
                        id="a46"
                        x3="7.79686"
                        xFract="0.71411553"
                        y3="3.43904"
                        yFract="0.48797726"
                        z3="8.81165"
                        zFract="0.40864297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
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                  <bond atomRefs2="a12 a21" order="S"/>
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                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" 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 a38" 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 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
               </bondArray>
               <formula concise="C 3 H 4 O 3 Ru 36">
                  <atomArray count="3 4 3 36" elementType="C H O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3722.5503000000017</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H4O3.36Ru/c4-1-3(6)2-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,39,37,45,46,44;1;2;3;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;4/CRV:1.3,2.3,5.1,6-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:46RuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuRuCCCHHHHOO3O1/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1;s1s2s10;s2s3s11;s1s4s10s11;s2s4s5s11s12s13;s3s5s6s12s14;s4s7s13s14;s5s7s8s14s15s16;s6s8s9s15s17;s10s11s13;s11s12s14s19;s12s15s20;s13s14s16s19s20;s14s15s17s20s21s22;s15s18s21s23;s16s17s22s23;s17s18s23s24s25;s18s24s26;s19;s19s20s28;s20s21s29;s19s22s28s29;s20s22s23s29s30s31;s21s23s24s30s32;s22s25s31s32;s23s25s26s32s33s34;s24s26s27s33s35;;s2s37;s5s37;s37;s38;;s39;s4s37;s1s38s42;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
