<?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">2022-09-17T19:56:07.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
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                        xFract="0.1250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.23736983"
                        xFract="0.12434518"
                        y3="1.24567991"
                        yFract="0.16690703"
                        z3="3.514929"
                        zFract="0.17574645"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.72830797"
                        xFract="0.37466335"
                        y3="1.24393327"
                        yFract="0.166673"
                        z3="3.5095808"
                        zFract="0.17547904"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.22835951"
                        xFract="0.62589734"
                        y3="1.24501134"
                        yFract="0.16681745"
                        z3="3.5095348"
                        zFract="0.17547674"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.71188468"
                        xFract="0.87547057"
                        y3="1.24469878"
                        yFract="0.16677557"
                        z3="3.5182492"
                        zFract="0.17591246"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.24741038"
                        xFract="0.12535417"
                        y3="3.73005473"
                        yFract="0.49978518"
                        z3="3.513807"
                        zFract="0.17569035"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.74172442"
                        xFract="0.37601159"
                        y3="3.74358692"
                        yFract="0.50159834"
                        z3="3.5343548"
                        zFract="0.17671774"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.20450804"
                        xFract="0.62350047"
                        y3="3.74762188"
                        yFract="0.50213898"
                        z3="3.5370078"
                        zFract="0.17685039"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.7016677"
                        xFract="0.87444385"
                        y3="3.73095406"
                        yFract="0.49990568"
                        z3="3.5163044"
                        zFract="0.17581522"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.24529229"
                        xFract="0.12514132"
                        y3="6.22119169"
                        yFract="0.83356938"
                        z3="3.5145784"
                        zFract="0.17572892"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.74222058"
                        xFract="0.37606145"
                        y3="6.20823694"
                        yFract="0.83183359"
                        z3="3.5367642"
                        zFract="0.17683821"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.20711961"
                        xFract="0.62376291"
                        y3="6.20683093"
                        yFract="0.8316452"
                        z3="3.5376082"
                        zFract="0.17688041"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.70439569"
                        xFract="0.87471799"
                        y3="6.22199258"
                        yFract="0.83367669"
                        z3="3.5167182"
                        zFract="0.17583591"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00142669"
                        xFract="0.00014337"
                        y3="7.4619994"
                        yFract="0.99982359"
                        z3="5.2119206"
                        zFract="0.26059603"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48467104"
                        xFract="0.24968838"
                        y3="0.00906509"
                        yFract="0.00121462"
                        z3="5.2010698"
                        zFract="0.26005349"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.98060064"
                        xFract="0.50050815"
                        y3="0.02975564"
                        yFract="0.00398692"
                        z3="5.194236"
                        zFract="0.2597118"/>
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                        id="a40"
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                        xFract="0.75032446"
                        y3="0.00508438"
                        yFract="0.00068125"
                        z3="5.209345"
                        zFract="0.26046725"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="0.00159496"
                        xFract="0.00016028"
                        y3="2.49216652"
                        yFract="0.33392215"
                        z3="5.2114556"
                        zFract="0.26057278"/>
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                        xFract="0.49978411"
                        y3="2.46219788"
                        yFract="0.32990669"
                        z3="5.193622"
                        zFract="0.2596811"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.4643529"
                        xFract="0.7501042"
                        y3="2.48871086"
                        yFract="0.33345913"
                        z3="5.2070408"
                        zFract="0.26035204"/>
                  <atom elementType="Ni"
                        id="a45"
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                        xFract="0.99972028"
                        y3="4.97750949"
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                        yFract="0.66635976"
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                  <atom elementType="Ni"
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                        y3="4.96023706"
                        yFract="0.66461571"
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                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O">
                  <atomArray count="4 8 48 1" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2881.3254000000024</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">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">510.0000</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="4">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.690 1.000 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 1.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 8 4 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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                          units="nonsi2:ev.angstrom-1">0.017392 0.002038 0.350328 0.007104 0.002272 0.348068 -0.007232 0.002147 0.350039 -0.019742 0.003558 0.336677 0.021243 -0.001278 0.353355 -0.021992 -0.004615 0.346668 0.025484 -0.006975 0.346808 -0.021767 -0.004086 0.351456 0.001540 -0.000438 0.349816 0.001136 0.003111 0.344514 0.003199 0.006001 0.345539 -0.002284 -0.001763 0.350283 -0.005990 -0.018249 -0.360593 0.022173 -0.027006 -0.348489 0.010144 -0.037346 -0.334053 -0.016066 -0.030978 -0.359708 -0.000977 0.029277 -0.352776 0.020887 0.028092 -0.359551 0.005958 0.042122 -0.328377 -0.023747 0.035513 -0.352328 -0.006499 -0.002723 -0.373349 0.025799 0.001043 -0.341172 -0.005275 0.003762 -0.337933 -0.029023 0.007459 -0.335726 0.001497 -0.007015 0.000551 -0.002868 -0.002179 -0.002454 0.002153 -0.000790 -0.003073 0.000943 0.005231 0.007477 0.000899 0.000731 0.006140 -0.002677 -0.000648 0.004805 0.001738 -0.002726 0.003596 -0.005298 -0.005754 0.000243 -0.000659 0.002879 0.000518 0.002183 0.000641 -0.004513 -0.002743 0.004744 0.007250 -0.000352 0.004072 0.000654 -0.000967 0.000111 0.001207 -0.002209 -0.001059 0.003583 -0.003070 -0.006772 0.000004 -0.003979 -0.002411 -0.000295 -0.005265 0.001820 0.000993 0.002587 0.000916 -0.003761 -0.000321 0.000963 -0.001237 0.003111 0.000240 0.000219 0.005609 -0.002578 0.003113 -0.002732 -0.004074 0.000035 -0.002512 0.001628 0.004128 0.000716 -0.001878 0.000015 0.004566 -0.000815 0.012305 0.001300 -0.010231 0.001877 0.015315 -0.005979 -0.003822 0.002051 -0.008019 0.001457 0.003825 -0.009076 -0.001603 0.000335 -0.002379 -0.004680 0.011522 0.000222 -0.010208 -0.000565 -0.001994 -0.009388 0.000400 0.003139 -0.004978 -0.021599 0.014588 0.008353 -0.000457 0.013597 0.012664 -0.007834 -0.009787 -0.003637 0.003893 -0.000296 -0.017035 0.017288 0.002302 0.349854 0.006832 0.002065 0.348007 -0.007200 0.001910 0.350607 -0.019588 0.003902 0.337575 0.020726 -0.001572 0.352558 -0.022367 -0.004723 0.347640 0.025985 -0.006787 0.347883 -0.021508 -0.004225 0.350435 0.001379 -0.000509 0.349922 0.001047 0.003393 0.344999 0.003325 0.005993 0.346027 -0.002290 -0.002018 0.351353 -0.006093 -0.017858 -0.360379 0.021903 -0.027001 -0.349012 0.010269 -0.037502 -0.334190 -0.016066 -0.031088 -0.359328 -0.000738 0.029207 -0.352681 0.020184 0.028071 -0.359768 0.005937 0.042093 -0.328379 -0.023509 0.035556 -0.352430 -0.006610 -0.003042 -0.373490 0.025446 0.000850 -0.341324 -0.004908 0.003789 -0.337505 -0.029180 0.007494 -0.335353 0.000854 -0.006286 -0.000274 -0.002422 -0.002277 -0.002493 0.000435 0.001031 -0.002774 0.001023 0.004298 0.005901 -0.001019 0.000602 0.003167 -0.002107 -0.000449 0.003412 0.001578 -0.001855 0.001077 -0.004664 -0.004829 -0.000803 -0.000815 0.002776 -0.000227 0.001876 0.000398 -0.004763 -0.000773 0.001061 0.003604 -0.000536 0.003713 0.000252 -0.001213 0.000278 0.001438 -0.002355 -0.000951 0.003066 -0.001038 -0.005625 0.000324 -0.002574 -0.002052 -0.000609 -0.004709 0.001159 0.000761 0.001985 0.000069 -0.003974 -0.000067 0.000182 -0.001671 0.002568 -0.000177 -0.000146 0.004595 -0.002228 0.002176 -0.001417 -0.002478 -0.001006 -0.001923 0.001296 0.003407 0.000655 -0.001496 0.000118 0.000566 -0.001563 0.007922 0.003720 -0.006201 0.001111 0.011420 -0.003427 -0.000019 0.001105 -0.006144 0.001880 0.001731 -0.007415 -0.000510 0.000402 -0.003988 -0.002410 0.003221 -0.001009 -0.005504 -0.002120 -0.002904 -0.009192 0.000223 0.002223 0.001583 -0.009937 0.006359 0.006158 -0.000479 0.013331 -0.001519 -0.000439 0.000120 -0.004572 0.002382 -0.005843 0.002088</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-319.16110086</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-319.12594005</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-319.14352045</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.9743</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1251362E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.23739"
                        xFract="0.12434721"
                        y3="1.24558"
                        yFract="0.16689364"
                        z3="3.51494"
                        zFract="0.175747"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.72827"
                        xFract="0.37465953"
                        y3="1.2439"
                        yFract="0.16666854"
                        z3="3.50955"
                        zFract="0.1754775"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.22839"
                        xFract="0.6259004"
                        y3="1.2450"
                        yFract="0.16681593"
                        z3="3.50949"
                        zFract="0.1754745"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.7119"
                        xFract="0.87547211"
                        y3="1.24477"
                        yFract="0.16678511"
                        z3="3.51836"
                        zFract="0.175918"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.24742"
                        xFract="0.12535514"
                        y3="3.73007"
                        yFract="0.49978723"
                        z3="3.5139"
                        zFract="0.175695"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.74169"
                        xFract="0.37600813"
                        y3="3.74358"
                        yFract="0.50159741"
                        z3="3.53442"
                        zFract="0.176721"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.20453"
                        xFract="0.62350268"
                        y3="3.74758"
                        yFract="0.50213337"
                        z3="3.53706"
                        zFract="0.176853"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.70159"
                        xFract="0.87443604"
                        y3="3.73087"
                        yFract="0.49989442"
                        z3="3.51631"
                        zFract="0.1758155"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.24528"
                        xFract="0.12514009"
                        y3="6.22123"
                        yFract="0.83357451"
                        z3="3.51459"
                        zFract="0.1757295"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.74225"
                        xFract="0.37606441"
                        y3="6.20825"
                        yFract="0.83183534"
                        z3="3.5367"
                        zFract="0.176835"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.20708"
                        xFract="0.62375893"
                        y3="6.2069"
                        yFract="0.83165446"
                        z3="3.53771"
                        zFract="0.1768855"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.70439"
                        xFract="0.87471742"
                        y3="6.22205"
                        yFract="0.83368438"
                        z3="3.51673"
                        zFract="0.1758365"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00141"
                        xFract="0.00014169"
                        y3="7.4620"
                        yFract="0.99982367"
                        z3="5.21194"
                        zFract="0.260597"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48464"
                        xFract="0.24968526"
                        y3="0.00905"
                        yFract="0.0012126"
                        z3="5.20112"
                        zFract="0.260056"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.98056"
                        xFract="0.50050407"
                        y3="0.02966"
                        yFract="0.0039741"
                        z3="5.19424"
                        zFract="0.259712"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.46649"
                        xFract="0.75031896"
                        y3="0.00505"
                        yFract="0.00067664"
                        z3="5.20934"
                        zFract="0.260467"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="0.00152"
                        xFract="0.00015275"
                        y3="2.49219"
                        yFract="0.3339253"
                        z3="5.21147"
                        zFract="0.2605735"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="2.48693"
                        xFract="0.24991539"
                        y3="2.48238"
                        yFract="0.33261087"
                        z3="5.20484"
                        zFract="0.260242"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.97339"
                        xFract="0.49978354"
                        y3="2.46221"
                        yFract="0.32990831"
                        z3="5.1936"
                        zFract="0.25968"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.4644"
                        xFract="0.75010893"
                        y3="2.48871"
                        yFract="0.33345901"
                        z3="5.20704"
                        zFract="0.260352"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="9.94839"
                        xFract="0.99972887"
                        y3="4.97747"
                        yFract="0.66692473"
                        z3="5.20783"
                        zFract="0.2603915"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.45066"
                        xFract="0.24627056"
                        y3="4.97319"
                        yFract="0.66635126"
                        z3="5.2005"
                        zFract="0.260025"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="5.00348"
                        xFract="0.50280733"
                        y3="4.96026"
                        yFract="0.66461878"
                        z3="5.36641"
                        zFract="0.2683205"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="7.48931"
                        xFract="0.75261218"
                        y3="4.97536"
                        yFract="0.66664201"
                        z3="5.20935"
                        zFract="0.2604675"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.16114"
                        xFract="0.21717625"
                        y3="5.98225"
                        yFract="0.80155389"
                        z3="8.31326"
                        zFract="0.415663"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.42826"
                        xFract="0.34451107"
                        y3="7.0609"
                        yFract="0.9460808"
                        z3="8.90876"
                        zFract="0.445438"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.2053"
                        xFract="0.22161396"
                        y3="6.42068"
                        yFract="0.86029856"
                        z3="10.04451"
                        zFract="0.5022255"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.11513"
                        xFract="0.31304416"
                        y3="4.09415"
                        yFract="0.54856983"
                        z3="9.76074"
                        zFract="0.488037"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.39648"
                        xFract="0.44180898"
                        y3="5.15483"
                        yFract="0.69068896"
                        z3="10.30569"
                        zFract="0.5152845"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.46476"
                        xFract="0.54916206"
                        y3="2.93125"
                        yFract="0.39275437"
                        z3="9.42572"
                        zFract="0.471286"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.3626"
                        xFract="0.63938737"
                        y3="3.45119"
                        yFract="0.46242046"
                        z3="7.9335"
                        zFract="0.396675"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.88271"
                        xFract="0.49067097"
                        y3="2.50653"
                        yFract="0.33584669"
                        z3="7.77432"
                        zFract="0.388716"/>
                  <atom elementType="C"
                        id="a57"
                        x3="2.8245"
                        xFract="0.28383831"
                        y3="6.17988"
                        yFract="0.82803408"
                        z3="9.16879"
                        zFract="0.4584395"/>
                  <atom elementType="C"
                        id="a58"
                        x3="3.71361"
                        xFract="0.37318633"
                        y3="4.97313"
                        yFract="0.66634322"
                        z3="9.45444"
                        zFract="0.472722"/>
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                        id="a59"
                        x3="4.55294"
                        xFract="0.45753188"
                        y3="4.53088"
                        yFract="0.60708672"
                        z3="8.28682"
                        zFract="0.414341"/>
                  <atom elementType="C"
                        id="a60"
                        x3="5.37274"
                        xFract="0.53991483"
                        y3="3.2915"
                        yFract="0.4410238"
                        z3="8.39214"
                        zFract="0.419607"/>
                  <atom elementType="O"
                        id="a61"
                        x3="4.49746"
                        xFract="0.45195661"
                        y3="5.18916"
                        yFract="0.6952888"
                        z3="7.22497"
                        zFract="0.3612485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a57" order="S"/>
                  <bond atomRefs2="a50 a57" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O">
                  <atomArray count="4 8 48 1" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2881.3254000000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
