<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-04-01T17:13:51.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.617895155</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155786215</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447383"
                        xFract="0.16666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894753"
                        xFract="0.33333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342141"
                        xFract="0.66666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789511"
                        xFract="0.83333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="0.0000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894762"
                        xFract="0.16666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342132"
                        xFract="0.33333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.6178952"
                        xFract="0.66666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.7723689"
                        xFract="0.83333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631589"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631584"
                        xFract="0.0000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078963"
                        xFract="0.33333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526347"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526342"
                        xFract="0.5000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973721"
                        xFract="0.83333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078968"
                        xFract="0.16666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078963"
                        xFract="0.0000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526342"
                        xFract="0.33333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973725"
                        xFract="0.66666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973721"
                        xFract="0.5000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.054211"
                        xFract="0.83333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.71708282"
                        xFract="0.00016086"
                        y3="1.23962278"
                        yFract="0.16609544"
                        z3="4.0280322"
                        zFract="0.20140161"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.1829992"
                        xFract="0.33375953"
                        y3="7.45941379"
                        yFract="0.99947713"
                        z3="4.0358064"
                        zFract="0.20179032"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87259644"
                        xFract="0.16649321"
                        y3="2.49030007"
                        yFract="0.33367206"
                        z3="4.0351506"
                        zFract="0.20175753"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.02738927"
                        xFract="0.49979855"
                        y3="1.24738448"
                        yFract="0.16713542"
                        z3="4.03239"
                        zFract="0.2016195"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.1841742"
                        xFract="0.83355089"
                        y3="0.00124712"
                        yFract="0.0001671"
                        z3="4.0338014"
                        zFract="0.20169007"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17315454"
                        xFract="0.66476673"
                        y3="2.5015396"
                        yFract="0.33517803"
                        z3="4.0619264"
                        zFract="0.20309632"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87458382"
                        xFract="0.00047288"
                        y3="4.97186671"
                        yFract="0.66617394"
                        z3="4.0351218"
                        zFract="0.20175609"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04350874"
                        xFract="0.33525904"
                        y3="3.73132498"
                        yFract="0.49995537"
                        z3="4.0702856"
                        zFract="0.20351428"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.02928999"
                        xFract="0.16720636"
                        y3="6.21515793"
                        yFract="0.83276091"
                        z3="4.0341792"
                        zFract="0.20170896"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17049579"
                        xFract="0.49980407"
                        y3="4.95927147"
                        yFract="0.66448632"
                        z3="4.0679248"
                        zFract="0.20339624"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33439329"
                        xFract="0.83301621"
                        y3="3.7335168"
                        yFract="0.50024905"
                        z3="4.0257802"
                        zFract="0.20128901"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33522457"
                        xFract="0.66631723"
                        y3="6.223211"
                        yFract="0.83383993"
                        z3="4.027641"
                        zFract="0.20138205"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="8.61855305"
                        xFract="0.99990789"
                        y3="0.00251439"
                        yFract="0.0003369"
                        z3="6.035556"
                        zFract="0.3017778"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15425028"
                        xFract="0.16682594"
                        y3="1.24112149"
                        yFract="0.16629625"
                        z3="6.0388832"
                        zFract="0.30194416"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.2864185"
                        xFract="0.33183276"
                        y3="2.47114905"
                        yFract="0.33110604"
                        z3="6.0224738"
                        zFract="0.30112369"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.61780501"
                        xFract="0.50027034"
                        y3="7.45912473"
                        yFract="0.9994384"
                        z3="6.0361352"
                        zFract="0.30180676"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46201803"
                        xFract="0.66811943"
                        y3="1.21977051"
                        yFract="0.16343546"
                        z3="6.0181832"
                        zFract="0.30090916"/>
                  <atom elementType="Ni"
                        id="a42"
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                        xFract="0.83721556"
                        y3="2.47707156"
                        yFract="0.33189959"
                        z3="6.0038446"
                        zFract="0.30019223"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="10.77227402"
                        xFract="0.9998797"
                        y3="3.73328932"
                        yFract="0.50021857"
                        z3="6.0380884"
                        zFract="0.30190442"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.29093631"
                        xFract="0.16346099"
                        y3="4.99219761"
                        yFract="0.66889805"
                        z3="6.025329"
                        zFract="0.30126645"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46064403"
                        xFract="0.33188003"
                        y3="6.23631255"
                        yFract="0.83559539"
                        z3="6.0293512"
                        zFract="0.30146756"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.4846519"
                        xFract="0.50234587"
                        y3="3.73341448"
                        yFract="0.50023534"
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                        zFract="0.31064389"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64038924"
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                        y3="6.21924985"
                        yFract="0.83330918"
                        z3="6.039077"
                        zFract="0.30195385"/>
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                        zFract="0.40579426"/>
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                        yFract="0.45422335"
                        z3="9.8213724"
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                  <atom elementType="H"
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                        yFract="0.64642638"
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                  <atom elementType="H"
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                        yFract="0.45750061"
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                  <atom elementType="H"
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
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                  <bond atomRefs2="a5 a18" order="S"/>
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                  <bond atomRefs2="a6 a10" order="S"/>
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                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a62" order="S"/>
                  <bond atomRefs2="a50 a62" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
               </bondArray>
               <formula concise="C4H9NNi48O">
                  <atomArray count="4 9 1 48 1" elementType="C H N Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2895.3321000000024</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">516.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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="5">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Ni H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 1.00 12.01 14.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 1.00 4.00 5.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 9 4 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-20.9376 -17.5696 -14.6451 -11.6618 -10.6816 -9.0122 -7.7622 -7.4721 -6.6095 -5.9265 -5.5560 -5.5093 -5.1709 -4.2409 -4.0767 -4.0742 -4.0689 -4.0534 -4.0530 -4.0219 -3.8679 -3.6076 -3.5283 -3.0644 -3.0282 -3.0217 -3.0214 -3.0166 -3.0050 -2.9821 -2.9471 -2.9025 -2.6713 -2.6698 -2.6662 -2.5567 -2.5489 -2.5462 -2.1637 -2.1577 -2.1571 -2.0591 -2.0453 -2.0344 -2.0210 -1.9952 -1.9836 -1.9814 -1.9786 -1.9590 -1.9029 -1.8990 -1.8915 -1.8300 -1.7701 -1.7017 -1.7007 -1.6565 -1.6512 -1.6246 -1.6165 -1.6117 -1.6106 -1.6056 -1.5852 -1.5828 -1.5793 -1.5272 -1.5248 -1.5046 -1.4926 -1.4821 -1.3846 -1.3746 -1.3703 -1.3687 -1.3629 -1.3620 -1.3613 -1.3585 -1.3544 -1.2855 -1.1605 -1.1503 -1.1444 -1.1436 -1.1398 -1.1397 -1.1370 -1.1318 -1.0404 -1.0288 -1.0271 -1.0224 -0.9834 -0.9753 -0.8111 -0.7548 -0.7521 -0.7473 -0.7430 -0.7408 -0.7397 -0.7355 -0.7340 -0.6900 -0.6889 -0.6863 -0.6684 -0.6629 -0.6598 -0.6473 -0.6458 -0.5983 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               <formula concise="C4H9NNi48O">
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
