<?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">2022-09-17T20:29:17.000</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"/>
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                        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"/>
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                        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="1.23698074"
                        xFract="0.12430608"
                        y3="1.24540533"
                        yFract="0.16687024"
                        z3="3.5107234"
                        zFract="0.17553617"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.72934009"
                        xFract="0.37476707"
                        y3="1.23849661"
                        yFract="0.16594455"
                        z3="3.5071668"
                        zFract="0.17535834"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.21645781"
                        xFract="0.62470132"
                        y3="1.23555958"
                        yFract="0.16555102"
                        z3="3.5142144"
                        zFract="0.17571072"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.70869884"
                        xFract="0.87515042"
                        y3="1.24153911"
                        yFract="0.16635221"
                        z3="3.511511"
                        zFract="0.17557555"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.24705572"
                        xFract="0.12531853"
                        y3="3.73111997"
                        yFract="0.49992791"
                        z3="3.509123"
                        zFract="0.17545615"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.74852131"
                        xFract="0.37669462"
                        y3="3.74634551"
                        yFract="0.50196796"
                        z3="3.5436136"
                        zFract="0.17718068"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.19563735"
                        xFract="0.62260904"
                        y3="3.74534714"
                        yFract="0.50183419"
                        z3="3.5476824"
                        zFract="0.17738412"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.69946423"
                        xFract="0.87422242"
                        y3="3.72974926"
                        yFract="0.49974425"
                        z3="3.5098894"
                        zFract="0.17549447"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.24637497"
                        xFract="0.12525012"
                        y3="6.22327396"
                        yFract="0.83384838"
                        z3="3.5097124"
                        zFract="0.17548562"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.75418696"
                        xFract="0.37726397"
                        y3="6.19354816"
                        yFract="0.82986546"
                        z3="3.5491514"
                        zFract="0.17745757"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.19413573"
                        xFract="0.62245814"
                        y3="6.19422345"
                        yFract="0.82995594"
                        z3="3.5524894"
                        zFract="0.17762447"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.70372171"
                        xFract="0.87465026"
                        y3="6.22423448"
                        yFract="0.83397708"
                        z3="3.5096784"
                        zFract="0.17548392"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="9.9476893"
                        xFract="0.99965846"
                        y3="7.46231726"
                        yFract="0.99986618"
                        z3="5.2065764"
                        zFract="0.26032882"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48612987"
                        xFract="0.24983498"
                        y3="0.01793256"
                        yFract="0.00240276"
                        z3="5.184775"
                        zFract="0.25923875"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.97372743"
                        xFract="0.49981745"
                        y3="0.00320437"
                        yFract="0.00042935"
                        z3="5.2171564"
                        zFract="0.26085782"/>
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                        id="a40"
                        x3="7.46228089"
                        xFract="0.74989598"
                        y3="0.001266"
                        yFract="0.00016963"
                        z3="5.2087004"
                        zFract="0.26043502"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="9.95012463"
                        xFract="0.99990319"
                        y3="2.49210473"
                        yFract="0.33391387"
                        z3="5.2048166"
                        zFract="0.26024083"/>
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                        xFract="0.49821057"
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                        yFract="0.32820117"
                        z3="5.194426"
                        zFract="0.2597213"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46719852"
                        xFract="0.75039016"
                        y3="2.47422262"
                        yFract="0.33151787"
                        z3="5.1856548"
                        zFract="0.25928274"/>
                  <atom elementType="Ni"
                        id="a45"
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                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" 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 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" 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 a62" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" 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="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H9NNi48">
                  <atomArray count="4 9 1 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2879.332700000002</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 N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.690 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 9 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">0.026967 -0.001635 0.356173 0.010489 0.001664 0.348316 -0.011693 0.004464 0.349509 -0.027922 0.000112 0.352871 0.026129 0.000305 0.355758 -0.021353 -0.007528 0.348938 0.021614 -0.007476 0.348559 -0.025353 0.000442 0.353646 0.002186 -0.001410 0.343517 -0.002689 0.008276 0.343873 0.000700 0.006280 0.347791 -0.002922 -0.001696 0.347442 -0.008788 -0.016007 -0.378717 0.044024 -0.050641 -0.356953 0.004858 -0.074516 -0.316179 -0.058257 -0.054164 -0.355170 -0.002605 0.025079 -0.370643 0.040358 0.036421 -0.369383 -0.002121 0.040932 -0.311723 -0.059225 0.032523 -0.341341 -0.009997 -0.004857 -0.397487 0.052254 0.001167 -0.328031 0.003378 -0.010505 -0.333528 -0.063813 0.003384 -0.321740 -0.002711 0.005548 -0.000019 0.003198 -0.001929 0.002330 0.004142 -0.002897 -0.010121 -0.003700 0.003164 0.007870 0.002802 -0.003514 0.001524 0.001273 0.003509 0.000090 0.000877 0.000700 -0.004917 0.004049 -0.001528 -0.002360 0.005821 0.002096 -0.001019 0.004336 0.002397 0.001886 -0.000275 -0.001920 -0.003588 -0.003827 0.000726 0.003523 0.007577 -0.006722 -0.001551 -0.003936 0.002094 0.003420 0.002975 -0.002867 -0.000503 -0.001189 0.002118 -0.001554 -0.003708 -0.000743 0.001140 0.007178 0.001659 0.001912 0.000445 0.003845 -0.003478 0.006330 0.008281 0.001142 -0.000239 0.001641 0.000916 0.002370 -0.001998 0.001724 0.005698 0.005008 -0.003952 -0.002111 -0.004452 0.002865 0.008487 -0.001115 -0.001550 0.000872 0.004193 0.002264 0.006711 -0.007178 -0.013099 0.004794 0.013105 0.002143 0.001525 0.020790 -0.001086 0.040056 -0.000781 -0.019422 -0.011375 0.001295 0.006528 0.010679 0.038156 0.007265 -0.008591 0.003827 -0.039195 -0.020510 0.000002 0.008971 -0.007349 -0.009035 0.012082 -0.030693 0.010131 0.002562 0.024546 -0.021465 0.009577 0.007251 0.003246 0.010179 0.026921 -0.001597 0.355827 0.010650 0.001520 0.347911 -0.011670 0.004350 0.348209 -0.027922 0.000306 0.351965 0.026087 0.000129 0.355720 -0.021333 -0.007609 0.348571 0.021612 -0.007719 0.347724 -0.025176 -0.000096 0.354413 0.002351 -0.001243 0.344038 -0.002586 0.008614 0.343598 0.000468 0.006760 0.347269 -0.002780 -0.001256 0.349740 -0.008770 -0.015688 -0.378321 0.044147 -0.050370 -0.357122 0.004786 -0.074279 -0.317073 -0.058156 -0.053906 -0.355747 -0.002620 0.024854 -0.370956 0.040498 0.036243 -0.369609 -0.002197 0.040546 -0.312630 -0.059040 0.032189 -0.342100 -0.009681 -0.004721 -0.397042 0.052277 0.001282 -0.328250 0.003128 -0.010330 -0.334253 -0.063636 0.003398 -0.322307 -0.003625 0.003919 -0.001467 0.001943 -0.000440 0.002943 0.003713 -0.002421 -0.009167 -0.002938 0.002573 0.006590 0.002790 -0.002799 0.001074 0.001291 0.003529 -0.000092 0.000894 0.000582 -0.004526 0.004129 -0.000989 -0.002970 0.005353 0.001763 -0.001716 0.003351 0.001040 -0.000102 -0.000045 -0.001896 -0.003506 -0.003070 0.000699 0.002761 0.007353 -0.006388 -0.001321 -0.003547 0.002071 0.003068 0.002954 -0.002288 -0.000877 -0.000950 0.002285 -0.001217 -0.002942 -0.000831 0.000792 0.007078 0.001689 0.002166 0.000888 0.003914 -0.003050 0.005389 0.007821 0.001265 0.000146 0.001592 0.000406 0.002588 -0.001686 0.000833 0.004562 0.003577 -0.002049 -0.001941 -0.003918 0.001765 0.003766 -0.003399 -0.002028 -0.000880 0.000420 0.006571 -0.000536 -0.002173 -0.001102 -0.002675 0.009694 -0.002982 0.000805 0.018633 0.000586 0.010355 0.002660 -0.004752 -0.003290 0.002075 0.003383 0.007256 0.015827 0.006260 -0.002086 0.005959 -0.017754 -0.002077 -0.002048 -0.003475 -0.004876 -0.003500 0.001245 0.010894 0.007949 -0.000168 0.007074 0.002904 -0.003337 0.003550 0.000223 0.016377</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">-324.36022707</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-324.32801775</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-324.34412241</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.0306</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1855923E-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="1.23694"
                        xFract="0.12430199"
                        y3="1.24549"
                        yFract="0.16688158"
                        z3="3.51072"
                        zFract="0.175536"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.72939"
                        xFract="0.37477209"
                        y3="1.23847"
                        yFract="0.16594098"
                        z3="3.5072"
                        zFract="0.17536"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.21652"
                        xFract="0.62470757"
                        y3="1.23552"
                        yFract="0.16554572"
                        z3="3.51407"
                        zFract="0.1757035"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.70865"
                        xFract="0.87514551"
                        y3="1.24158"
                        yFract="0.16635769"
                        z3="3.51162"
                        zFract="0.175581"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.2471"
                        xFract="0.12532298"
                        y3="3.73107"
                        yFract="0.49992121"
                        z3="3.50915"
                        zFract="0.1754575"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.74854"
                        xFract="0.3766965"
                        y3="3.7464"
                        yFract="0.50197526"
                        z3="3.54361"
                        zFract="0.1771805"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.19565"
                        xFract="0.62261031"
                        y3="3.74536"
                        yFract="0.50183591"
                        z3="3.54761"
                        zFract="0.1773805"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.69952"
                        xFract="0.87422802"
                        y3="3.72973"
                        yFract="0.49974167"
                        z3="3.50986"
                        zFract="0.175493"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.24646"
                        xFract="0.12525867"
                        y3="6.2233"
                        yFract="0.83385187"
                        z3="3.5097"
                        zFract="0.175485"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.75425"
                        xFract="0.3772703"
                        y3="6.19358"
                        yFract="0.82986973"
                        z3="3.54918"
                        zFract="0.177459"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.19413"
                        xFract="0.62245756"
                        y3="6.1942"
                        yFract="0.8299528"
                        z3="3.55244"
                        zFract="0.177622"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.70367"
                        xFract="0.87464506"
                        y3="6.22424"
                        yFract="0.83397782"
                        z3="3.50973"
                        zFract="0.1754865"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="9.9478"
                        xFract="0.99966958"
                        y3="7.46222"
                        yFract="0.99985315"
                        z3="5.20655"
                        zFract="0.2603275"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48607"
                        xFract="0.24982896"
                        y3="0.01796"
                        yFract="0.00240644"
                        z3="5.18482"
                        zFract="0.259241"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.97377"
                        xFract="0.49982173"
                        y3="0.00316"
                        yFract="0.0004234"
                        z3="5.21715"
                        zFract="0.2608575"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.46226"
                        xFract="0.74989388"
                        y3="0.0013"
                        yFract="0.00017419"
                        z3="5.20868"
                        zFract="0.260434"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="9.95007"
                        xFract="0.9998977"
                        y3="2.49209"
                        yFract="0.3339119"
                        z3="5.20483"
                        zFract="0.2602415"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="2.47663"
                        xFract="0.24888032"
                        y3="2.48273"
                        yFract="0.33265776"
                        z3="5.20151"
                        zFract="0.2600755"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.95774"
                        xFract="0.49821085"
                        y3="2.44952"
                        yFract="0.328208"
                        z3="5.19438"
                        zFract="0.259719"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46729"
                        xFract="0.75039935"
                        y3="2.47434"
                        yFract="0.3315336"
                        z3="5.18567"
                        zFract="0.2592835"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="9.94823"
                        xFract="0.9997128"
                        y3="4.97546"
                        yFract="0.66665541"
                        z3="5.19861"
                        zFract="0.2599305"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.45442"
                        xFract="0.24664841"
                        y3="4.9654"
                        yFract="0.66530749"
                        z3="5.19221"
                        zFract="0.2596105"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="4.96081"
                        yFract="0.66469248"
                        z3="5.50722"
                        zFract="0.275361"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="7.49371"
                        xFract="0.75305434"
                        y3="4.98416"
                        yFract="0.66782111"
                        z3="5.18924"
                        zFract="0.259462"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.13756"
                        xFract="0.21480666"
                        y3="5.0614"
                        yFract="0.6781704"
                        z3="7.4582"
                        zFract="0.37291"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.22537"
                        xFract="0.32412235"
                        y3="6.4730"
                        yFract="0.86730885"
                        z3="7.32166"
                        zFract="0.366083"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.45159"
                        xFract="0.24636402"
                        y3="6.05454"
                        yFract="0.81123994"
                        z3="8.90167"
                        zFract="0.4450835"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.83037"
                        xFract="0.48541124"
                        y3="4.55492"
                        yFract="0.6103078"
                        z3="10.34775"
                        zFract="0.5173875"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.31681"
                        xFract="0.43380282"
                        y3="3.03977"
                        yFract="0.40729483"
                        z3="9.58676"
                        zFract="0.479338"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.09234"
                        xFract="0.31075396"
                        y3="4.22116"
                        yFract="0.56558774"
                        z3="10.1458"
                        zFract="0.50729"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.05281"
                        xFract="0.70874763"
                        y3="4.00573"
                        yFract="0.53672255"
                        z3="7.27696"
                        zFract="0.363848"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.96085"
                        xFract="0.5990149"
                        y3="2.69478"
                        yFract="0.36107007"
                        z3="7.77757"
                        zFract="0.3888785"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.43064"
                        xFract="0.64622481"
                        y3="3.9744"
                        yFract="0.53252468"
                        z3="8.95693"
                        zFract="0.4478465"/>
                  <atom elementType="C"
                        id="a58"
                        x3="2.92325"
                        xFract="0.29376185"
                        y3="5.64878"
                        yFract="0.75687268"
                        z3="7.99449"
                        zFract="0.3997245"/>
                  <atom elementType="C"
                        id="a59"
                        x3="4.08466"
                        xFract="0.41047371"
                        y3="4.77905"
                        yFract="0.64033869"
                        z3="8.32051"
                        zFract="0.4160255"/>
                  <atom elementType="C"
                        id="a60"
                        x3="4.07715"
                        xFract="0.40971902"
                        y3="4.11096"
                        yFract="0.55082218"
                        z3="9.67453"
                        zFract="0.4837265"/>
                  <atom elementType="C"
                        id="a61"
                        x3="6.17445"
                        xFract="0.62047989"
                        y3="3.77226"
                        yFract="0.50544021"
                        z3="7.90384"
                        zFract="0.395192"/>
                  <atom elementType="N"
                        id="a62"
                        x3="5.02974"
                        xFract="0.50544624"
                        y3="4.5773"
                        yFract="0.61330647"
                        z3="7.44695"
                        zFract="0.3723475"/>
               </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 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" 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 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a23" 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 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a36" 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 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" 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 a62" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a60" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" 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="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
               </bondArray>
               <formula concise="C4H9NNi48">
                  <atomArray count="4 9 1 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2879.332700000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
