<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-05-19T20:48:17.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="3.99069471"
                        xFract="0.495112"
                        y3="2.07628611"
                        yFract="0.42430839"
                        z3="10.37237009"
                        zFract="0.40441982"/>
                  <atom elementType="H"
                        id="a2"
                        x3="5.39681394"
                        xFract="0.49466502"
                        y3="4.52335377"
                        yFract="0.92438944"
                        z3="10.50514301"
                        zFract="0.40441727"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.83239621"
                        xFract="0.554576"
                        y3="1.21804436"
                        yFract="0.2489187"
                        z3="9.9365226"
                        zFract="0.38824664"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.24007637"
                        xFract="0.55438244"
                        y3="3.66533799"
                        yFract="0.74904593"
                        z3="10.06850517"
                        zFract="0.38820935"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="2.76675236"
                        xFract="0.32692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.32934071"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="4.06875343"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215375"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="1.15218542"
                        xFract="0.13521673"
                        y3="0.67529036"
                        yFract="0.13800187"
                        z3="5.87032109"
                        zFract="0.23150813"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="2.47707842"
                        xFract="0.30518787"
                        y3="1.30971877"
                        yFract="0.26765322"
                        z3="8.20877076"
                        zFract="0.32170422"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="4.17516701"
                        xFract="0.32692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="5.47716808"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="2.56075917"
                        xFract="0.13525773"
                        y3="3.12183565"
                        yFract="0.63797617"
                        z3="6.00293867"
                        zFract="0.23149533"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="3.88571408"
                        xFract="0.30528457"
                        y3="3.75582528"
                        yFract="0.76753785"
                        z3="8.34113514"
                        zFract="0.32168167"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="5.58984129"
                        xFract="0.82692308"
                        y3="1.59974647"
                        yFract="0.32692308"
                        z3="1.46227478"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="6.89184235"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508781"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="3.96848681"
                        xFract="0.63761896"
                        y3="0.63993709"
                        yFract="0.1307771"
                        z3="5.92678911"
                        zFract="0.22850595"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="5.28821261"
                        xFract="0.81468074"
                        y3="1.19584106"
                        yFract="0.24438125"
                        z3="8.34033585"
                        zFract="0.32179584"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="6.99825594"
                        xFract="0.82692308"
                        y3="4.04641752"
                        yFract="0.82692308"
                        z3="1.59520884"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="8.300257"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802188"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="5.37738195"
                        xFract="0.637717"
                        y3="3.08648121"
                        yFract="0.63075116"
                        z3="6.0595743"
                        zFract="0.22849924"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="6.69706553"
                        xFract="0.81472363"
                        y3="3.64285279"
                        yFract="0.74445087"
                        z3="8.47245036"
                        zFract="0.32176192"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Pd16">
                  <atomArray count="2 2 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1734.7188000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="3.99069473"
                        xFract="0.495112"
                        y3="2.07628612"
                        yFract="0.42430839"
                        z3="10.37236997"
                        zFract="0.40441982"/>
                  <atom elementType="H"
                        id="a2"
                        x3="5.39681396"
                        xFract="0.49466502"
                        y3="4.52335377"
                        yFract="0.92438944"
                        z3="10.50514313"
                        zFract="0.40441728"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.83239621"
                        xFract="0.554576"
                        y3="1.21804436"
                        yFract="0.2489187"
                        z3="9.93652247"
                        zFract="0.38824664"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.24007636"
                        xFract="0.55438244"
                        y3="3.66533798"
                        yFract="0.74904593"
                        z3="10.06850525"
                        zFract="0.38820935"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="2.76675234"
                        xFract="0.32692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.32934066"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="4.06875344"
                        xFract="0.48076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.72215385"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="1.15218539"
                        xFract="0.13521673"
                        y3="0.67529036"
                        yFract="0.13800187"
                        z3="5.87032101"
                        zFract="0.23150813"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="2.47707846"
                        xFract="0.30518787"
                        y3="1.30971879"
                        yFract="0.26765322"
                        z3="8.20877083"
                        zFract="0.32170422"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="4.17516699"
                        xFract="0.32692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="5.47716809"
                        xFract="0.48076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="2.56075915"
                        xFract="0.13525773"
                        y3="3.12183565"
                        yFract="0.63797617"
                        z3="6.0029386"
                        zFract="0.23149533"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="3.8857141"
                        xFract="0.30528457"
                        y3="3.75582527"
                        yFract="0.76753785"
                        z3="8.34113516"
                        zFract="0.32168167"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="5.58984126"
                        xFract="0.82692308"
                        y3="1.59974646"
                        yFract="0.32692308"
                        z3="1.46227473"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="6.89184236"
                        xFract="0.98076923"
                        y3="2.35256832"
                        yFract="0.48076923"
                        z3="3.85508791"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="3.96848678"
                        xFract="0.63761895"
                        y3="0.63993708"
                        yFract="0.1307771"
                        z3="5.92678916"
                        zFract="0.22850595"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="5.28821259"
                        xFract="0.81468074"
                        y3="1.19584104"
                        yFract="0.24438124"
                        z3="8.34033589"
                        zFract="0.32179584"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="6.99825591"
                        xFract="0.82692308"
                        y3="4.04641751"
                        yFract="0.82692308"
                        z3="1.59520879"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="8.30025701"
                        xFract="0.98076923"
                        y3="4.79923937"
                        yFract="0.98076923"
                        z3="3.98802198"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="5.37738197"
                        xFract="0.637717"
                        y3="3.0864812"
                        yFract="0.63075116"
                        z3="6.0595742"
                        zFract="0.22849924"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="6.69706553"
                        xFract="0.81472363"
                        y3="3.64285279"
                        yFract="0.74445087"
                        z3="8.47245031"
                        zFract="0.32176192"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Pd16">
                  <atomArray count="2 2 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1734.7188000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</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">175.0440</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002|PAW_PBE Pd 05Jan2001</array>
                  <array dictRef="cc:atomType" size="3">H O Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">1.000 16.000 106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">1.000 6.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">2 2 16</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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0.002047 0.002720 0.003367 0.002589 0.017743 -0.003514 -0.077099 0.021056 -0.016866 -0.004328 -0.000144 0.003177 -0.003001 -0.001404 0.003080 0.002576 0.017711 -0.003439 -0.077024 0.020131 -0.018679 0.001640 0.001213 -0.001581 -0.000849 0.000126 0.005428 0.018236 -0.004384 -0.073171 0.062354 -0.036980 0.080889 0.000528 0.004152 0.000907 0.002645 -0.000577 0.002306 0.018217 -0.004442 -0.072989 0.062502 -0.038119 0.081167 -0.003305 0.003332 -0.002549 -0.001666 0.002481 0.003226</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.002 -0.002 0.004 0.004 -0.002 -0.000 -0.001 -0.004 -0.002 -0.000 -0.001 -0.004 -0.000 -0.001 -0.000 -0.004 -0.000 -0.001 -0.000 -0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.001 0.001 0.105 0.105 -0.003 -0.004 -0.005 -0.005 -0.003 -0.004 -0.005 -0.005 -0.003 -0.004 -0.005 -0.005 -0.003 -0.004 -0.005 -0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.000 0.000 0.000 0.000 0.315 0.469 0.437 0.526 0.315 0.469 0.437 0.526 0.303 0.474 0.477 0.527 0.303 0.474 0.477 0.527</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 -0.000 0.109 0.109 0.311 0.465 0.431 0.517 0.311 0.465 0.431 0.517 0.299 0.469 0.472 0.518 0.299 0.469 0.472 0.518</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.020</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.144</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">7.056</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">7.180</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-58.31229274</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-58.32227602</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-58.31562050</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-5.6686</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7334716E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.6524339996545105</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.6524340001866795</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="3.99229"
                        xFract="0.4830303"
                        y3="2.19756"
                        yFract="0.44909184"
                        z3="10.34391"
                        zFract="0.40314853"/>
                  <atom elementType="H"
                        id="a2"
                        x3="5.40049"
                        xFract="0.48304642"
                        y3="4.6437"
                        yFract="0.94898331"
                        z3="10.47654"
                        zFract="0.40313737"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.7745"
                        xFract="0.53848354"
                        y3="1.27531"
                        yFract="0.26062147"
                        z3="10.11685"
                        zFract="0.39549393"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.18249"
                        xFract="0.53848388"
                        y3="3.72124"
                        yFract="0.76047003"
                        z3="10.25083"
                        zFract="0.39553729"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="2.76675"
                        xFract="0.3269223"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.32934"
                        zFract="0.04614058"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="4.06875"
                        xFract="0.48076845"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.72215"
                        zFract="0.13842167"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="1.14648"
                        xFract="0.13501068"
                        y3="0.6674"
                        yFract="0.1363894"
                        z3="5.8653"
                        zFract="0.23132694"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="2.46892"
                        xFract="0.30213194"
                        y3="1.32552"
                        yFract="0.27088235"
                        z3="8.21145"
                        zFract="0.32180937"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="4.17517"
                        xFract="0.32692336"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.46227"
                        zFract="0.04614041"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="5.47717"
                        xFract="0.48076951"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.85509"
                        zFract="0.1384219"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="2.55439"
                        xFract="0.13496117"
                        y3="3.11368"
                        yFract="0.63630949"
                        z3="5.99889"
                        zFract="0.2313545"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="3.87713"
                        xFract="0.30207847"
                        y3="3.77236"
                        yFract="0.77091687"
                        z3="8.34428"
                        zFract="0.32180541"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="5.58984"
                        xFract="0.82692249"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.46227"
                        zFract="0.04614042"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="6.89184"
                        xFract="0.98076864"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.85509"
                        zFract="0.13842191"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="3.96261"
                        xFract="0.63740465"
                        y3="0.63183"
                        yFract="0.12912034"
                        z3="5.93293"
                        zFract="0.22877103"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="5.26182"
                        xFract="0.8071599"
                        y3="1.22376"
                        yFract="0.25008675"
                        z3="8.34348"
                        zFract="0.32194066"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="6.99826"
                        xFract="0.82692355"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.59521"
                        zFract="0.04614065"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="8.30026"
                        xFract="0.9807697"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.98802"
                        zFract="0.13842174"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="5.37125"
                        xFract="0.63741613"
                        y3="3.07878"
                        yFract="0.62917735"
                        z3="6.06621"
                        zFract="0.22878411"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="6.67048"
                        xFract="0.80726667"
                        y3="3.66981"
                        yFract="0.74995983"
                        z3="8.47663"
                        zFract="0.3219495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="H2O2Pd16">
                  <atomArray count="2 2 16" elementType="H O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1734.7188000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
