<?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">2025-08-19T13:36:52.000</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="1.23631074"
                        xFract="0.14339243"
                        y3="0.6623662"
                        yFract="0.12799154"
                        z3="6.19242649"
                        zFract="0.24899339"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.7322967"
                        xFract="0.1450041"
                        y3="3.24972615"
                        yFract="0.62795694"
                        z3="6.37570411"
                        zFract="0.24899652"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.22025537"
                        xFract="0.64335622"
                        y3="0.66244233"
                        yFract="0.12800625"
                        z3="6.37608344"
                        zFract="0.24903588"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.71631266"
                        xFract="0.64494703"
                        y3="3.25014315"
                        yFract="0.62803752"
                        z3="6.55815269"
                        zFract="0.24898896"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.61347814"
                        xFract="0.30946046"
                        y3="1.33434708"
                        yFract="0.25784096"
                        z3="8.68275302"
                        zFract="0.34634004"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.0795891"
                        xFract="0.30594307"
                        y3="3.92298894"
                        yFract="0.75805407"
                        z3="8.86068269"
                        zFract="0.34619749"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.59753662"
                        xFract="0.80950757"
                        y3="1.33375578"
                        yFract="0.2577267"
                        z3="8.86519101"
                        zFract="0.3463334"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.06318386"
                        xFract="0.80591592"
                        y3="3.92236193"
                        yFract="0.75793291"
                        z3="9.04311134"
                        zFract="0.34619168"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.96833208"
                        xFract="0.62474582"
                        y3="2.15798465"
                        yFract="0.41699558"
                        z3="11.19263067"
                        zFract="0.4418211"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.98948768"
                        xFract="0.12556078"
                        y3="2.15869612"
                        yFract="0.41713306"
                        z3="11.01244686"
                        zFract="0.44190664"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.44063547"
                        xFract="0.28727033"
                        y3="4.7454646"
                        yFract="0.91698417"
                        z3="11.24692268"
                        zFract="0.44161409"/>
                  <atom elementType="H"
                        id="a20"
                        x3="7.42385262"
                        xFract="0.78739264"
                        y3="4.74262752"
                        yFract="0.91643595"
                        z3="11.42988131"
                        zFract="0.44163408"/>
                  <atom elementType="O"
                        id="a21"
                        x3="5.31583859"
                        xFract="0.76886166"
                        y3="1.26566945"
                        yFract="0.24457012"
                        z3="10.97398339"
                        zFract="0.43330895"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.33323033"
                        xFract="0.26916215"
                        y3="1.26517393"
                        yFract="0.24447437"
                        z3="10.79194512"
                        zFract="0.43332987"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.11997722"
                        xFract="0.31932032"
                        y3="3.85431648"
                        yFract="0.74478423"
                        z3="10.98636414"
                        zFract="0.43305856"/>
                  <atom elementType="O"
                        id="a24"
                        x3="7.10382378"
                        xFract="0.81957474"
                        y3="3.85120254"
                        yFract="0.74418251"
                        z3="11.16923181"
                        zFract="0.43307366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" 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 a8" order="S"/>
                  <bond atomRefs2="a4 a6" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
               </bondArray>
               <formula concise="H4Au16O4">
                  <atomArray count="4 16 4" elementType="H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3215.4624000000017</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="1.23631075"
                        xFract="0.14339243"
                        y3="0.66236619"
                        yFract="0.12799154"
                        z3="6.19242651"
                        zFract="0.24899339"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.73229668"
                        xFract="0.1450041"
                        y3="3.24972612"
                        yFract="0.62795694"
                        z3="6.37570403"
                        zFract="0.24899652"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.2202554"
                        xFract="0.64335622"
                        y3="0.66244235"
                        yFract="0.12800625"
                        z3="6.37608347"
                        zFract="0.24903588"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.71631264"
                        xFract="0.64494703"
                        y3="3.25014315"
                        yFract="0.62803752"
                        z3="6.55815279"
                        zFract="0.24898896"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.61347814"
                        xFract="0.30946046"
                        y3="1.33434708"
                        yFract="0.25784096"
                        z3="8.68275315"
                        zFract="0.34634004"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.07958911"
                        xFract="0.30594307"
                        y3="3.92298894"
                        yFract="0.75805407"
                        z3="8.86068269"
                        zFract="0.34619749"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.59753663"
                        xFract="0.80950757"
                        y3="1.33375579"
                        yFract="0.2577267"
                        z3="8.86519108"
                        zFract="0.3463334"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.06318385"
                        xFract="0.80591592"
                        y3="3.92236193"
                        yFract="0.75793291"
                        z3="9.04311134"
                        zFract="0.34619168"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.96833208"
                        xFract="0.62474582"
                        y3="2.15798463"
                        yFract="0.41699558"
                        z3="11.19263057"
                        zFract="0.4418211"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.98948767"
                        xFract="0.12556078"
                        y3="2.15869612"
                        yFract="0.41713306"
                        z3="11.01244691"
                        zFract="0.44190664"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.44063545"
                        xFract="0.28727033"
                        y3="4.74546461"
                        yFract="0.91698417"
                        z3="11.24692275"
                        zFract="0.44161409"/>
                  <atom elementType="H"
                        id="a20"
                        x3="7.42385262"
                        xFract="0.78739264"
                        y3="4.74262754"
                        yFract="0.91643595"
                        z3="11.42988133"
                        zFract="0.44163408"/>
                  <atom elementType="O"
                        id="a21"
                        x3="5.31583855"
                        xFract="0.76886166"
                        y3="1.26566943"
                        yFract="0.24457012"
                        z3="10.97398348"
                        zFract="0.43330895"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.33323029"
                        xFract="0.26916215"
                        y3="1.26517391"
                        yFract="0.24447436"
                        z3="10.79194519"
                        zFract="0.43332987"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.11997722"
                        xFract="0.31932032"
                        y3="3.85431648"
                        yFract="0.74478423"
                        z3="10.98636404"
                        zFract="0.43305856"/>
                  <atom elementType="O"
                        id="a24"
                        x3="7.10382379"
                        xFract="0.81957474"
                        y3="3.85120256"
                        yFract="0.74418251"
                        z3="11.16923188"
                        zFract="0.43307366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" 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 a8" order="S"/>
                  <bond atomRefs2="a4 a6" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
               </bondArray>
               <formula concise="H4Au16O4">
                  <atomArray count="4 16 4" elementType="H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3215.4624000000017</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">202.7760</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 H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Au H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">196.966 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 4 4</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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
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-0.012617 0.201309 -0.016146 -0.011435 0.201712 -0.016672 -0.012629 0.201293 -0.016131 -0.011434 0.201693 0.021107 0.014683 -0.201690 0.015928 0.014322 -0.201995 0.021558 0.014594 -0.202020 0.016100 0.014119 -0.201467 -0.001954 -0.001228 0.000100 0.001058 -0.000773 -0.000559 -0.000130 -0.000292 0.002085 -0.000327 -0.000597 0.001135 -0.000143 0.000634 -0.001006 -0.000680 -0.002064 -0.001289 -0.000767 0.000883 -0.001554 0.001006 -0.000155 0.000034 -0.002515 0.002407 0.000833 -0.001847 -0.000960 0.001097 -0.004813 -0.004434 -0.002615 -0.003369 0.001232 0.001317 0.001370 -0.009442 -0.000795 0.005844 0.000748 0.001962 0.000258 -0.000877 -0.001149 -0.002057 0.005316 0.001568</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="24">0.001 0.000 -0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.001 -0.002 -0.001 0.002 0.001 0.001 -0.001 -0.001 0.001 -0.001 0.001 0.001 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="24">-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 0.001 0.000 -0.001 -0.001 0.001 0.001 -0.001 -0.071 0.070 0.059 -0.059</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="24">0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.001 0.002 0.001 -0.002 0.014 0.014 -0.014 -0.014 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="24">0.001 0.000 -0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.001 0.001 0.001 -0.001 0.012 0.013 -0.012 -0.013 0.001 -0.001 -0.000 0.000 -0.072 0.071 0.060 -0.060</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.001</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.001</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-48.88560689</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-48.86894011</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-48.88005130</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-11.1548</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8189065E-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="1.22761"
                        xFract="0.13631678"
                        y3="0.72073"
                        yFract="0.1392694"
                        z3="6.19173"
                        zFract="0.24890221"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72239"
                        xFract="0.13773023"
                        y3="3.30805"
                        yFract="0.63922708"
                        z3="6.37541"
                        zFract="0.24892486"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.21158"
                        xFract="0.6363037"
                        y3="0.72061"
                        yFract="0.13924621"
                        z3="6.37428"
                        zFract="0.24889969"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.70669"
                        xFract="0.63776378"
                        y3="3.30802"
                        yFract="0.63922128"
                        z3="6.55772"
                        zFract="0.24891157"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.57761"
                        xFract="0.2884076"
                        y3="1.49063"
                        yFract="0.2880401"
                        z3="8.68591"
                        zFract="0.34633253"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.0637"
                        xFract="0.28822544"
                        y3="4.0794"
                        yFract="0.78827797"
                        z3="8.87113"
                        zFract="0.34643774"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.56183"
                        xFract="0.78842101"
                        y3="1.49067"
                        yFract="0.28804783"
                        z3="8.8686"
                        zFract="0.34633487"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.04769"
                        xFract="0.78820224"
                        y3="4.07942"
                        yFract="0.78828184"
                        z3="9.05378"
                        zFract="0.34643905"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.16285"
                        xFract="0.66878897"
                        y3="2.03902"
                        yFract="0.39400759"
                        z3="11.34203"
                        zFract="0.44761182"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.17826"
                        xFract="0.16868758"
                        y3="2.03925"
                        yFract="0.39405203"
                        z3="11.15881"
                        zFract="0.44758835"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.16205"
                        xFract="0.25247253"
                        y3="4.62204"
                        yFract="0.89313436"
                        z3="11.3831"
                        zFract="0.4480541"/>
                  <atom elementType="H"
                        id="a20"
                        x3="7.14512"
                        xFract="0.75231635"
                        y3="4.62184"
                        yFract="0.89309572"
                        z3="11.56564"
                        zFract="0.44805354"/>
                  <atom elementType="O"
                        id="a21"
                        x3="5.3751"
                        xFract="0.78723168"
                        y3="1.17798"
                        yFract="0.22762555"
                        z3="10.92502"
                        zFract="0.43128686"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.39081"
                        xFract="0.28720943"
                        y3="1.17791"
                        yFract="0.22761203"
                        z3="10.74242"
                        zFract="0.43128842"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.03277"
                        xFract="0.31379648"
                        y3="3.7599"
                        yFract="0.72653977"
                        z3="10.93599"
                        zFract="0.43135485"/>
                  <atom elementType="O"
                        id="a24"
                        x3="7.01674"
                        xFract="0.81379207"
                        y3="3.75969"
                        yFract="0.72649919"
                        z3="11.11863"
                        zFract="0.43135613"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" 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 a8" order="S"/>
                  <bond atomRefs2="a4 a6" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
               </bondArray>
               <formula concise="H4Au16O4">
                  <atomArray count="4 16 4" elementType="H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3215.4624000000017</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
