<?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">2025-05-22T04:37:28.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.22179869"
                        xFract="0.13656831"
                        y3="0.70800092"
                        yFract="0.13680971"
                        z3="6.18904723"
                        zFract="0.24882554"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71956393"
                        xFract="0.13924148"
                        y3="3.28743011"
                        yFract="0.63524262"
                        z3="6.34386177"
                        zFract="0.2476726"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.23478195"
                        xFract="0.64085564"
                        y3="0.71370784"
                        yFract="0.13791248"
                        z3="6.38250072"
                        zFract="0.24918758"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.7060018"
                        xFract="0.64137924"
                        y3="3.26926077"
                        yFract="0.63173169"
                        z3="6.5517339"
                        zFract="0.24872478"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.57919593"
                        xFract="0.28928033"
                        y3="1.48432384"
                        yFract="0.28682154"
                        z3="8.70273519"
                        zFract="0.34702523"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06028041"
                        xFract="0.28940211"
                        y3="4.06122293"
                        yFract="0.78476555"
                        z3="8.86998266"
                        zFract="0.34642572"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55788056"
                        xFract="0.7881405"
                        y3="1.48670935"
                        yFract="0.2872825"
                        z3="8.99268759"
                        zFract="0.35142113"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05583008"
                        xFract="0.79041812"
                        y3="4.07056871"
                        yFract="0.78657147"
                        z3="9.0584385"
                        zFract="0.34662187"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.60194819"
                        xFract="0.81188793"
                        y3="1.31670539"
                        yFract="0.25443199"
                        z3="11.12704525"
                        zFract="0.43877421"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.58943968"
                        xFract="0.7220023"
                        y3="2.22875943"
                        yFract="0.43067166"
                        z3="11.45660448"
                        zFract="0.45095227"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HAu16O">
                  <atomArray count="1 16 1" elementType="H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3167.4642000000013</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.22179868"
                        xFract="0.13656831"
                        y3="0.70800094"
                        yFract="0.13680971"
                        z3="6.18904728"
                        zFract="0.24882554"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.7195639"
                        xFract="0.13924148"
                        y3="3.28743008"
                        yFract="0.63524262"
                        z3="6.34386177"
                        zFract="0.2476726"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.23478194"
                        xFract="0.64085564"
                        y3="0.71370785"
                        yFract="0.13791248"
                        z3="6.38250079"
                        zFract="0.24918758"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.70600178"
                        xFract="0.64137924"
                        y3="3.26926074"
                        yFract="0.63173168"
                        z3="6.551734"
                        zFract="0.24872478"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.57919596"
                        xFract="0.28928033"
                        y3="1.48432386"
                        yFract="0.28682154"
                        z3="8.70273526"
                        zFract="0.34702523"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06028042"
                        xFract="0.28940211"
                        y3="4.06122294"
                        yFract="0.78476555"
                        z3="8.86998276"
                        zFract="0.34642572"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.55788055"
                        xFract="0.7881405"
                        y3="1.48670934"
                        yFract="0.2872825"
                        z3="8.99268754"
                        zFract="0.35142113"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05583009"
                        xFract="0.79041812"
                        y3="4.07056869"
                        yFract="0.78657147"
                        z3="9.05843857"
                        zFract="0.34662187"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.60194817"
                        xFract="0.81188793"
                        y3="1.31670539"
                        yFract="0.25443199"
                        z3="11.1270452"
                        zFract="0.43877421"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.58943969"
                        xFract="0.7220023"
                        y3="2.22875942"
                        yFract="0.43067166"
                        z3="11.45660438"
                        zFract="0.45095227"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HAu16O">
                  <atomArray count="1 16 1" elementType="H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3167.4642000000013</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">183.7320</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 Au 06Sep2000|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Au O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">196.966 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 1</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>
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0.008162 0.193408 -0.008662 -0.019225 0.010964 -0.002631 0.012737 0.024468 0.001250 -0.000140 0.000456 -0.000513 0.003080 -0.000234 0.000088 0.001350 0.001412 0.000138 0.002187 0.002620 -0.001641 0.003039 -0.000645 0.000086 0.001850 0.002360 -0.001716 0.001998 0.001225 -0.000639 -0.000324 0.000113 0.003806 0.011971 -0.002294 -0.001194 -0.012908 -0.002202 -0.000122 0.013092 -0.065643 -0.009474 -0.004194 -0.062934 -0.001119 0.002670 -0.047116 0.009049 -0.003931 -0.064932 0.015661 -0.021981 0.010453 -0.002402 0.008045 0.193711 -0.008661 -0.019348 0.011277 -0.002642 0.012614 0.024798 0.001194 -0.000055 0.000647 -0.000460 0.003081 -0.000138 0.000213 0.001406 0.001499 0.000084 0.002161 0.002846 -0.001743 0.003225 -0.000347 -0.000173 0.002034 0.002612 -0.001985 0.002049 0.002028 -0.000529 -0.000251 0.000564 0.003935 0.010209 -0.007769 -0.000825 -0.010826 -0.001557 0.000011 0.012964 -0.065942 -0.009339 -0.004324 -0.063209 -0.001006 0.002554 -0.047373 0.009158 -0.004054 -0.065214 0.015855 -0.022060 0.010151 -0.002257 0.007920 0.193448 -0.008619 -0.019428 0.011009 -0.002501 0.012582 0.024374 0.001366 -0.000060 0.000538 -0.001557 0.002386 -0.000078 -0.000838 0.001108 0.002390 0.000235 0.002099 0.002720 -0.001632 0.003050 -0.000780 0.000151 0.002065 0.002285 -0.001877 0.002257 -0.000143 -0.000691 -0.000074 0.000070 0.003515 0.007506 -0.003004 0.000026 -0.006491 -0.001241</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-38.68766218</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-38.70006757</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-38.69179731</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-7.1583</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2870662E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="3.00798"
                        xFract="0.3364193"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.46949"
                        zFract="0.05000608"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47857"
                        xFract="0.83641971"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.83474"
                        zFract="0.05000607"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327"
                        xFract="0.98641798"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.20886"
                        zFract="0.15000588"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.20617"
                        xFract="0.1341182"
                        y3="0.70625"
                        yFract="0.13647137"
                        z3="6.19194"
                        zFract="0.24898537"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.71604"
                        xFract="0.13953851"
                        y3="3.27821"
                        yFract="0.63346098"
                        z3="6.33598"
                        zFract="0.24737268"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.23557"
                        xFract="0.64137442"
                        y3="0.70969"
                        yFract="0.1371361"
                        z3="6.3820"
                        zFract="0.24917096"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.70172"
                        xFract="0.64078509"
                        y3="3.26798"
                        yFract="0.6314842"
                        z3="6.54633"
                        zFract="0.24851652"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.57358"
                        xFract="0.29013585"
                        y3="1.46566"
                        yFract="0.28321505"
                        z3="8.6929"
                        zFract="0.34666439"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.05905"
                        xFract="0.29154582"
                        y3="4.03681"
                        yFract="0.78004815"
                        z3="8.86679"
                        zFract="0.34633367"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.54822"
                        xFract="0.79104095"
                        y3="1.43976"
                        yFract="0.2782103"
                        z3="9.04304"
                        zFract="0.35357082"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.04974"
                        xFract="0.79196374"
                        y3="4.04391"
                        yFract="0.78142011"
                        z3="9.05306"
                        zFract="0.3464559"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.49719"
                        xFract="0.78016612"
                        y3="1.46391"
                        yFract="0.2828769"
                        z3="11.28844"
                        zFract="0.44541827"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.64915"
                        xFract="0.71495439"
                        y3="2.40592"
                        yFract="0.46490507"
                        z3="11.45196"
                        zFract="0.45035673"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HAu16O">
                  <atomArray count="1 16 1" elementType="H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3167.4642000000013</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
