<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-04-07T10:03:39.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.617895155</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155786215</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447383"
                        xFract="0.16666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894753"
                        xFract="0.33333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342141"
                        xFract="0.66666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789511"
                        xFract="0.83333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="0.0000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894762"
                        xFract="0.16666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342132"
                        xFract="0.33333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.6178952"
                        xFract="0.66666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.7723689"
                        xFract="0.83333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631589"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631584"
                        xFract="0.0000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078963"
                        xFract="0.33333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526347"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526342"
                        xFract="0.5000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973721"
                        xFract="0.83333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078968"
                        xFract="0.16666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078963"
                        xFract="0.0000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526342"
                        xFract="0.33333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973725"
                        xFract="0.66666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973721"
                        xFract="0.5000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.054211"
                        xFract="0.83333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.71868471"
                        xFract="0.00036747"
                        y3="1.23931335"
                        yFract="0.16605398"
                        z3="4.0296622"
                        zFract="0.20148311"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18647785"
                        xFract="0.3343828"
                        y3="7.45613568"
                        yFract="0.9990379"
                        z3="4.0341174"
                        zFract="0.20170587"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87938881"
                        xFract="0.16755872"
                        y3="2.48616032"
                        yFract="0.33311738"
                        z3="4.0309562"
                        zFract="0.20154781"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03289869"
                        xFract="0.50070459"
                        y3="1.24340295"
                        yFract="0.16660194"
                        z3="4.0336742"
                        zFract="0.20168371"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18706426"
                        xFract="0.83384423"
                        y3="0.00187426"
                        yFract="0.00025113"
                        z3="4.034887"
                        zFract="0.20174435"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17626254"
                        xFract="0.66533511"
                        y3="2.49843881"
                        yFract="0.33476256"
                        z3="4.0587226"
                        zFract="0.20293613"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87828443"
                        xFract="0.00101967"
                        y3="4.97011463"
                        yFract="0.66593918"
                        z3="4.0296702"
                        zFract="0.20148351"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.0463604"
                        xFract="0.33580996"
                        y3="3.72804082"
                        yFract="0.49951533"
                        z3="4.0619612"
                        zFract="0.20309806"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03184424"
                        xFract="0.16749055"
                        y3="6.21534004"
                        yFract="0.83278531"
                        z3="4.0315222"
                        zFract="0.20157611"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17452311"
                        xFract="0.50030569"
                        y3="4.95875949"
                        yFract="0.66441772"
                        z3="4.0628984"
                        zFract="0.20314492"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33627454"
                        xFract="0.83352379"
                        y3="3.72919875"
                        yFract="0.49967048"
                        z3="4.0252618"
                        zFract="0.20126309"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33639523"
                        xFract="0.66686988"
                        y3="6.21698943"
                        yFract="0.83300631"
                        z3="4.0301196"
                        zFract="0.20150598"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.31741793"
                        xFract="0.00137003"
                        y3="7.45753729"
                        yFract="0.9992257"
                        z3="6.0357042"
                        zFract="0.30178521"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.16163608"
                        xFract="0.16791338"
                        y3="1.23768224"
                        yFract="0.16583543"
                        z3="6.0340394"
                        zFract="0.30170197"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.2975957"
                        xFract="0.33305762"
                        y3="2.47222548"
                        yFract="0.33125027"
                        z3="6.0239146"
                        zFract="0.30119573"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.62152338"
                        xFract="0.50088082"
                        y3="7.45645272"
                        yFract="0.99908038"
                        z3="6.0337986"
                        zFract="0.30168993"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46975112"
                        xFract="0.66928288"
                        y3="1.21579823"
                        yFract="0.16290322"
                        z3="6.0288962"
                        zFract="0.30144481"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64922823"
                        xFract="0.8381503"
                        y3="2.47014143"
                        yFract="0.33097103"
                        z3="6.0064974"
                        zFract="0.30032487"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.16399337"
                        xFract="0.00148782"
                        y3="3.72593833"
                        yFract="0.49923362"
                        z3="6.0232964"
                        zFract="0.30116482"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.3035183"
                        xFract="0.16556783"
                        y3="4.98254224"
                        yFract="0.66760434"
                        z3="6.0153088"
                        zFract="0.30076544"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46675843"
                        xFract="0.33295458"
                        y3="6.23086359"
                        yFract="0.83486529"
                        z3="6.0295688"
                        zFract="0.30147844"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.47349616"
                        xFract="0.5012964"
                        y3="3.72975723"
                        yFract="0.49974531"
                        z3="6.2054998"
                        zFract="0.31027499"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64366796"
                        xFract="0.66918939"
                        y3="4.98252813"
                        yFract="0.66760245"
                        z3="6.010261"
                        zFract="0.30051305"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77908935"
                        xFract="0.83444635"
                        y3="6.21445661"
                        yFract="0.83266694"
                        z3="6.0294298"
                        zFract="0.30147149"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.01400042"
                        xFract="0.25598276"
                        y3="3.13149214"
                        yFract="0.41958455"
                        z3="9.914252"
                        zFract="0.4957126"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.5857645"
                        xFract="0.15234194"
                        y3="3.93677417"
                        yFract="0.52748324"
                        z3="8.376268"
                        zFract="0.4188134"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.39563473"
                        xFract="0.07175547"
                        y3="4.81034436"
                        yFract="0.64453177"
                        z3="9.914083"
                        zFract="0.49570415"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.9056708"
                        xFract="0.36695723"
                        y3="4.75148626"
                        yFract="0.63664545"
                        z3="10.260569"
                        zFract="0.51302845"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.47611979"
                        xFract="0.25992163"
                        y3="5.60516312"
                        yFract="0.7510285"
                        z3="8.7391284"
                        zFract="0.43695642"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.9201459"
                        xFract="0.80456281"
                        y3="3.4407327"
                        yFract="0.46101929"
                        z3="8.5695406"
                        zFract="0.42847703"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.12741554"
                        xFract="0.67888783"
                        y3="3.94358766"
                        yFract="0.52839617"
                        z3="10.1147774"
                        zFract="0.50573887"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.29569106"
                        xFract="0.6199543"
                        y3="5.11472854"
                        yFract="0.68531581"
                        z3="8.7350442"
                        zFract="0.43675221"/>
                  <atom elementType="C"
                        id="a57"
                        x3="4.031303"
                        xFract="0.19371819"
                        y3="4.09086143"
                        yFract="0.54812919"
                        z3="9.3772258"
                        zFract="0.46886129"/>
                  <atom elementType="C"
                        id="a58"
                        x3="5.4450422"
                        xFract="0.32108814"
                        y3="4.63832514"
                        yFract="0.62148314"
                        z3="9.266997"
                        zFract="0.46334985"/>
                  <atom elementType="C"
                        id="a59"
                        x3="8.1339956"
                        xFract="0.67160147"
                        y3="4.06374548"
                        yFract="0.54449596"
                        z3="9.0208654"
                        zFract="0.45104327"/>
                  <atom elementType="S"
                        id="a60"
                        x3="6.54448965"
                        xFract="0.52734309"
                        y3="3.4639322"
                        yFract="0.46412776"
                        z3="8.371456"
                        zFract="0.4185728"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a47" 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 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C3H8Ni48S">
                  <atomArray count="3 8 48 1" elementType="C H Ni S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2885.3803000000025</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">506.0000</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 S 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Ni H C S</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 1.00 12.01 32.07</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 8 3 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1680">-15.0667 -13.0670 -10.7349 -9.2507 -6.7950 -6.1769 -5.6062 -5.3662 -5.1380 -5.0434 -4.2860 -4.2490 -4.2454 -4.2407 -4.2248 -4.2216 -4.0145 -3.8157 -3.5830 -3.2883 -3.2007 -3.1954 -3.1891 -3.1818 -3.1677 -3.1127 -3.0743 -2.8863 -2.8430 -2.8407 -2.8153 -2.7279 -2.7217 -2.7147 -2.3312 -2.3300 -2.3228 -2.2276 -2.2136 -2.2123 -2.1601 -2.1581 -2.1555 -2.1467 -2.1446 -2.0970 -2.0790 -2.0751 -2.0681 -1.8799 -1.8787 -1.8289 -1.8275 -1.8070 -1.7896 -1.7877 -1.7854 -1.7835 -1.7577 -1.7537 -1.7500 -1.7072 -1.6993 -1.6963 -1.6806 -1.6766 -1.6021 -1.5498 -1.5472 -1.5443 -1.5435 -1.5406 -1.5385 -1.5372 -1.5297 -1.5271 -1.3770 -1.3348 -1.3250 -1.3238 -1.3202 -1.3197 -1.3176 -1.3157 -1.2624 -1.2059 -1.2052 -1.2019 -1.1769 -1.1602 -1.1482 -0.9699 -0.9400 -0.9353 -0.9324 -0.9290 -0.9251 -0.9239 -0.9216 -0.9149 -0.8665 -0.8637 -0.8591 -0.8444 -0.8392 -0.8325 -0.8266 -0.8194 -0.7829 -0.7637 -0.7310 -0.7123 -0.7083 -0.7077 -0.7046 -0.7029 -0.7012 -0.6999 -0.6974 -0.6906 -0.6639 -0.6313 -0.6301 -0.5858 -0.5845 -0.5788 -0.5753 -0.5725 -0.5616 -0.5603 -0.5561 -0.5339 -0.5300 -0.5262 -0.5111 -0.5055 -0.4091 -0.3859 -0.3701 -0.3558 -0.3331 -0.3275 -0.3214 -0.3050 -0.2996 -0.2665 -0.2294 -0.2256 -0.2221 -0.2217 -0.2190 -0.2167 -0.1929 -0.1925 -0.1865 -0.1730 -0.0970 -0.0907 -0.0857 -0.0764 -0.0702 -0.0315 0.0930 0.0965 0.0999 0.1053 0.1125 0.1151 0.1186 0.1214 0.1323 0.1403 0.1415 0.1526 0.1793 0.1803 0.1869 0.1893 0.2002 0.3039 0.3202 0.3610 0.4367 0.4426 0.4431 0.4501 0.4526 0.4554 0.4567 0.4624 0.4717 0.4756 0.5585 0.5589 0.6192 0.6215 0.7073 0.7127 0.7349 0.7423 0.7437 0.7490 0.7636 0.7721 0.7761 0.7786 0.7795 0.7821 0.7850 0.7896 0.7954 0.7993 0.8011 0.8047 0.8212 0.8325 0.8705 0.8773 0.8789 0.8964 0.9005 0.9447 0.9639 0.9683 0.9710 0.9733 0.9886 0.9908 0.9922 1.0012 1.0048 1.0128 1.0220 1.0231 1.0247 1.0263 1.0286 1.0305 1.0485 1.0590 1.0612 1.0671 1.0704 1.0769 1.0824 1.1108 1.1124 1.1148 1.1202 1.1207 1.1228 1.1345 1.1373 1.1449 1.1588 1.1604 1.1631 1.1914 1.1935 1.2285 1.2296 1.2308 1.2970 1.2988 1.3002 1.4634 1.4646 1.4652 1.4899 2.0860 2.1173 2.1298 2.1390 2.1515 2.1530 2.3910 2.4054 2.4259 2.7155 3.5803 3.6299 3.6369 4.0659 4.1841 4.2382 4.2443 4.2538 4.2657 4.2824 4.3032 4.4165 4.4251 4.4316 4.7404 4.8129 5.3267 5.9648 6.1253 6.2132 6.2515 6.2842 6.3545 6.5622 6.5960 6.6250 6.6992 6.7762 6.8133 6.9043 6.9067 6.9991 7.1063 7.1791 7.2745 7.4015 7.4447 7.5662 7.5973 7.6307 7.6965 7.7473 7.7561 7.8561 7.8899 8.0158 8.1993 8.2290 8.3166 8.3995 8.4411 8.4645 8.5424 8.5734 8.7054 8.7216 8.9833 -15.0654 -13.0744 -10.7148 -9.2615 -6.4903 -6.1532 -5.6473 -5.5380 -5.2032 -5.1250 -4.9996 -4.7481 -4.7424 -4.2826 -4.0114 -3.6920 -3.6100 -3.5595 -3.4623 -3.4536 -3.4123 -3.1325 -3.0323 -2.9419 -2.9333 -2.8847 -2.8526 -2.7724 -2.7666 -2.7151 -2.6978 -2.6744 -2.6489 -2.5675 -2.4039 -2.3905 -2.3480 -2.3004 -2.2682 -2.2552 -2.2230 -2.2195 -2.2094 -2.2031 -2.1836 -2.1818 -2.1686 -2.1380 -2.0622 -2.0563 -2.0439 -2.0140 -2.0035 -1.9613 -1.9609 -1.9251 -1.9234 -1.9183 -1.9087 -1.8990 -1.7337 -1.6871 -1.6566 -1.6483 -1.6380 -1.6194 -1.6087 -1.6057 -1.5999 -1.5963 -1.5869 -1.5479 -1.5435 -1.4644 -1.4151 -1.3858 -1.3624 -1.3500 -1.3341 -1.3127 -1.3053 -1.2633 -1.2328 -1.2045 -1.1732 -1.1629 -1.1561 -1.1474 -1.1197 -1.1062 -1.0304 -1.0073 -0.9691 -0.9607 -0.9515 -0.9235 -0.9214 -0.9081 -0.8962 -0.8894 -0.8707 -0.8598 -0.8554 -0.8407 -0.7706 -0.7444 -0.7177 -0.7049 -0.6806 -0.6749 -0.6460 -0.6395 -0.6317 -0.6229 -0.6171 -0.6056 -0.5967 -0.5855 -0.5660 -0.5543 -0.5428 -0.5291 -0.5176 -0.4872 -0.4791 -0.4719 -0.4706 -0.4648 -0.4547 -0.4474 -0.4460 -0.4293 -0.4229 -0.4175 -0.4135 -0.3976 -0.3913 -0.3857 -0.3794 -0.3524 -0.3026 -0.2971 -0.2913 -0.2859 -0.2641 -0.2581 -0.2540 -0.2511 -0.2481 -0.2376 -0.2149 -0.1938 -0.1879 -0.1685 -0.1519 -0.1313 -0.1170 -0.1106 -0.1054 -0.1016 -0.0896 -0.0806 -0.0670 -0.0387 0.0316 0.0582 0.0954 0.1209 0.1264 0.1427 0.1598 0.1761 0.1830 0.1857 0.2054 0.2156 0.2243 0.2286 0.2356 0.2403 0.2554 0.2746 0.2807 0.3578 0.3768 0.3869 0.4082 0.4165 0.4331 0.4588 0.4707 0.4750 0.4844 0.4978 0.5213 0.5260 0.5639 0.5778 0.5917 0.5970 0.6073 0.6113 0.6183 0.6248 0.6367 0.6443 0.6507 0.6686 0.6883 0.7012 0.7087 0.7214 0.7314 0.7386 0.7475 0.7613 0.7625 0.7645 0.7928 0.7997 0.8072 0.8140 0.8291 0.8536 0.8994 0.9389 0.9456 0.9590 0.9690 0.9768 0.9859 0.9903 1.0005 1.0122 1.0178 1.0249 1.0264 1.0296 1.0386 1.0550 1.0574 1.0890 1.0970 1.1009 1.1021 1.1045 1.1162 1.1225 1.1292 1.1395 1.1460 1.1499 1.1514 1.1570 1.1616 1.1739 1.1982 1.2088 1.2271 1.2529 1.2670 1.2745 1.3859 1.3921 1.4427 1.5888 1.5947 1.7333 1.7830 1.7992 1.8185 2.0428 2.1297 2.3842 2.3920 2.4468 2.8136 2.8390 2.9452 3.1799 3.3378 3.6361 3.6855 3.7156 3.7408 3.9429 4.0421 4.1907 4.5183 4.6875 4.7639 4.8865 4.9520 5.0382 5.1203 5.2223 5.3715 5.4241 5.5506 5.6446 5.7746 5.8631 5.9455 5.9872 6.1252 6.2797 6.4434 6.5398 6.6198 6.7160 6.8206 7.1890 7.3022 7.4557 7.5631 7.7640 7.8318 7.9084 7.9686 8.0253 8.1073 8.1364 8.3241 8.3372 8.3831 8.4651 8.4917 8.6378 8.7111 8.8005 8.8561 8.8739 8.9325 9.0194 9.1945 9.3026 -15.0666 -13.0671 -10.7349 -9.2510 -6.4926 -6.1619 -5.6125 -5.5522 -5.1656 -5.0988 -5.0047 -4.7585 -4.7356 -4.2695 -4.0711 -3.7053 -3.5913 -3.5539 -3.4648 -3.4536 -3.4125 -3.1829 -3.0324 -2.9431 -2.9352 -2.8853 -2.8539 -2.7707 -2.7647 -2.7079 -2.6975 -2.6740 -2.6429 -2.5668 -2.4070 -2.3888 -2.3476 -2.2991 -2.2653 -2.2631 -2.2233 -2.2184 -2.2096 -2.2029 -2.1847 -2.1797 -2.1719 -2.1387 -2.0615 -2.0538 -2.0399 -2.0108 -2.0048 -1.9615 -1.9595 -1.9267 -1.9224 -1.9148 -1.9084 -1.9026 -1.7349 -1.6965 -1.6550 -1.6524 -1.6367 -1.6192 -1.6087 -1.6050 -1.5983 -1.5896 -1.5834 -1.5569 -1.5426 -1.4604 -1.4196 -1.3976 -1.3580 -1.3527 -1.3373 -1.3142 -1.2975 -1.2522 -1.2393 -1.2086 -1.1738 -1.1664 -1.1528 -1.1425 -1.1198 -1.1118 -1.0448 -1.0067 -0.9696 -0.9585 -0.9510 -0.9239 -0.9181 -0.9082 -0.8914 -0.8878 -0.8716 -0.8626 -0.8506 -0.8297 -0.7727 -0.7460 -0.7176 -0.7103 -0.6828 -0.6742 -0.6458 -0.6390 -0.6312 -0.6234 -0.6144 -0.6057 -0.5952 -0.5821 -0.5663 -0.5548 -0.5434 -0.5298 -0.5164 -0.4907 -0.4791 -0.4724 -0.4694 -0.4641 -0.4539 -0.4480 -0.4401 -0.4320 -0.4251 -0.4207 -0.4114 -0.3996 -0.3873 -0.3847 -0.3750 -0.3419 -0.3044 -0.2948 -0.2869 -0.2739 -0.2644 -0.2579 -0.2560 -0.2518 -0.2447 -0.2421 -0.2340 -0.1980 -0.1877 -0.1667 -0.1531 -0.1507 -0.1188 -0.1078 -0.1053 -0.0998 -0.0957 -0.0847 -0.0714 -0.0394 0.0315 0.0665 0.1012 0.1226 0.1286 0.1452 0.1627 0.1765 0.1833 0.1930 0.2033 0.2140 0.2232 0.2264 0.2311 0.2437 0.2573 0.2729 0.2867 0.3532 0.3765 0.3895 0.4089 0.4179 0.4334 0.4592 0.4695 0.4736 0.4783 0.4949 0.5206 0.5369 0.5637 0.5728 0.5934 0.5973 0.6062 0.6138 0.6191 0.6241 0.6356 0.6406 0.6513 0.6686 0.6878 0.6985 0.7095 0.7183 0.7325 0.7393 0.7479 0.7589 0.7636 0.7670 0.7951 0.8013 0.8054 0.8187 0.8268 0.8514 0.9005 0.9396 0.9483 0.9577 0.9696 0.9760 0.9856 0.9930 0.9994 1.0122 1.0162 1.0232 1.0272 1.0283 1.0391 1.0536 1.0578 1.0887 1.0957 1.1008 1.1020 1.1060 1.1185 1.1226 1.1309 1.1396 1.1463 1.1500 1.1514 1.1571 1.1603 1.1733 1.1967 1.2084 1.2274 1.2511 1.2672 1.2749 1.3858 1.3934 1.4477 1.5852 1.5988 1.7233 1.7848 1.8036 1.8190 2.0437 2.1240 2.3853 2.4041 2.4496 2.8070 2.8547 2.9350 3.2110 3.3148 3.6187 3.7003 3.7091 3.7390 3.9464 4.0310 4.1618 4.5968 4.6632 4.7333 4.8817 4.9773 4.9977 5.1365 5.2419 5.2998 5.4465 5.5816 5.7247 5.7373 5.8185 5.9088 6.0676 6.1110 6.2752 6.3845 6.6038 6.6214 6.7817 6.8841 7.1093 7.3365 7.5039 7.6086 7.7488 7.8760 7.9148 7.9552 8.0673 8.1044 8.1860 8.2835 8.3117 8.3777 8.4372 8.4661 8.5670 8.6581 8.7411 8.8431 8.9147 8.9521 9.0686 9.1257 9.3244 -15.0655 -13.0744 -10.7148 -9.2617 -6.4906 -6.1535 -5.6404 -5.5416 -5.1987 -5.1274 -5.0113 -4.7428 -4.7405 -4.2805 -4.0274 -3.6837 -3.5924 -3.5557 -3.4659 -3.4552 -3.4172 -3.1399 -3.0326 -2.9434 -2.9376 -2.8843 -2.8507 -2.7698 -2.7659 -2.7139 -2.6946 -2.6750 -2.6365 -2.5716 -2.4040 -2.3886 -2.3540 -2.3014 -2.2669 -2.2540 -2.2237 -2.2191 -2.2108 -2.2049 -2.1846 -2.1816 -2.1671 -2.1373 -2.0610 -2.0568 -2.0443 -2.0061 -2.0033 -1.9641 -1.9627 -1.9282 -1.9236 -1.9141 -1.9080 -1.8999 -1.7413 -1.6885 -1.6547 -1.6475 -1.6369 -1.6193 -1.6089 -1.6069 -1.6000 -1.5942 -1.5828 -1.5613 -1.5426 -1.4488 -1.4167 -1.3978 -1.3565 -1.3513 -1.3431 -1.3154 -1.2989 -1.2592 -1.2388 -1.2011 -1.1743 -1.1660 -1.1584 -1.1419 -1.1205 -1.1131 -1.0426 -1.0063 -0.9687 -0.9610 -0.9518 -0.9241 -0.9183 -0.9053 -0.8944 -0.8871 -0.8718 -0.8631 -0.8530 -0.8296 -0.7767 -0.7453 -0.7172 -0.7127 -0.6831 -0.6707 -0.6465 -0.6401 -0.6317 -0.6217 -0.6141 -0.6003 -0.5932 -0.5775 -0.5624 -0.5552 -0.5425 -0.5305 -0.5170 -0.4857 -0.4792 -0.4723 -0.4706 -0.4639 -0.4547 -0.4486 -0.4436 -0.4319 -0.4245 -0.4169 -0.4105 -0.3956 -0.3895 -0.3862 -0.3778 -0.3463 -0.3047 -0.2952 -0.2919 -0.2827 -0.2669 -0.2574 -0.2550 -0.2531 -0.2468 -0.2389 -0.2248 -0.1946 -0.1878 -0.1675 -0.1521 -0.1435 -0.1150 -0.1077 -0.1041 -0.0994 -0.0918 -0.0828 -0.0718 -0.0435 0.0321 0.0654 0.1012 0.1214 0.1255 0.1441 0.1620 0.1782 0.1801 0.1888 0.2031 0.2154 0.2220 0.2264 0.2316 0.2456 0.2569 0.2730 0.2870 0.3482 0.3771 0.3902 0.4096 0.4171 0.4325 0.4639 0.4667 0.4745 0.4797 0.4896 0.5218 0.5300 0.5635 0.5767 0.5905 0.5968 0.6063 0.6142 0.6194 0.6253 0.6318 0.6428 0.6502 0.6686 0.6889 0.7001 0.7093 0.7221 0.7320 0.7400 0.7487 0.7598 0.7622 0.7663 0.7940 0.7988 0.8061 0.8154 0.8307 0.8512 0.8981 0.9409 0.9464 0.9571 0.9697 0.9770 0.9858 0.9924 0.9995 1.0141 1.0155 1.0236 1.0276 1.0310 1.0386 1.0535 1.0579 1.0904 1.0971 1.1005 1.1012 1.1053 1.1153 1.1219 1.1301 1.1399 1.1453 1.1487 1.1516 1.1561 1.1615 1.1742 1.1993 1.2098 1.2272 1.2514 1.2663 1.2742 1.3867 1.3918 1.4448 1.5871 1.5975 1.7263 1.7803 1.8011 1.8171 2.0447 2.1358 2.3856 2.4003 2.4486 2.8088 2.8507 2.9475 3.1657 3.3296 3.6304 3.6955 3.7194 3.7488 3.9449 4.0535 4.1770 4.5184 4.6815 4.7558 4.8876 4.9454 5.0145 5.1076 5.2146 5.3734 5.4459 5.6256 5.6931 5.7069 5.8789 5.9595 6.0236 6.0637 6.2253 6.3522 6.5112 6.6081 6.6541 6.8344 7.1217 7.4164 7.5493 7.6662 7.8214 7.8867 7.9291 8.0171 8.0542 8.1021 8.1821 8.2366 8.3130 8.3847 8.4546 8.5813 8.6040 8.6863 8.7339 8.8373 8.9054 8.9477 9.1017 9.1460 9.2668 -15.0654 -13.0744 -10.7149 -9.2617 -6.2075 -5.8840 -5.8661 -5.8012 -5.6038 -5.1846 -5.0861 -4.5467 -4.5243 -4.4924 -4.0235 -3.7045 -3.6943 -3.6907 -3.5803 -3.2495 -3.0949 -3.0003 -2.9855 -2.9658 -2.9622 -2.9432 -2.7524 -2.5705 -2.5664 -2.5652 -2.5516 -2.5427 -2.5420 -2.4888 -2.4857 -2.4561 -2.4137 -2.4111 -2.4035 -2.3873 -2.3819 -2.3800 -2.3163 -2.3101 -2.2851 -2.0810 -2.0799 -2.0756 -2.0350 -2.0321 -2.0303 -2.0176 -2.0078 -2.0074 -2.0034 -1.9987 -1.9949 -1.9916 -1.9869 -1.9804 -1.7879 -1.7735 -1.7706 -1.6731 -1.6583 -1.6550 -1.6500 -1.6213 -1.6161 -1.5337 -1.4766 -1.4702 -1.4672 -1.4596 -1.4561 -1.4495 -1.4226 -1.4169 -1.3403 -1.2231 -1.2162 -1.2086 -1.1674 -1.1647 -1.1565 -1.1544 -1.1492 -1.1297 -1.0554 -1.0533 -1.0387 -0.9622 -0.9583 -0.9525 -0.9189 -0.9051 -0.9025 -0.8666 -0.8655 -0.8635 -0.8572 -0.8558 -0.8301 -0.7984 -0.7942 -0.7795 -0.7397 -0.7336 -0.7281 -0.7212 -0.7194 -0.7002 -0.6204 -0.6138 -0.6117 -0.5235 -0.5176 -0.5140 -0.4923 -0.4889 -0.4862 -0.4810 -0.4798 -0.4642 -0.4503 -0.4465 -0.4355 -0.4326 -0.4269 -0.4255 -0.4212 -0.4184 -0.4109 -0.4077 -0.3775 -0.3704 -0.2748 -0.2717 -0.2682 -0.2647 -0.2606 -0.2582 -0.2521 -0.2502 -0.2481 -0.2343 -0.2316 -0.2292 -0.2147 -0.1990 -0.1819 -0.1059 -0.0972 -0.0944 -0.0877 -0.0765 -0.0728 -0.0445 -0.0303 -0.0160 0.0402 0.0494 0.0555 0.0716 0.0783 0.0802 0.0823 0.0837 0.0865 0.0897 0.0915 0.0935 0.0990 0.1347 0.1496 0.1559 0.1695 0.1872 0.2446 0.2494 0.2537 0.2592 0.2603 0.2611 0.2657 0.2731 0.3009 0.3407 0.3590 0.3623 0.3679 0.3754 0.3809 0.4791 0.4869 0.5281 0.5766 0.5830 0.5878 0.5932 0.6046 0.6126 0.6144 0.6207 0.6291 0.6508 0.6528 0.6572 0.6721 0.6747 0.6786 0.6813 0.6834 0.6865 0.6956 0.6986 0.7788 0.7810 0.7828 0.7848 0.8056 0.8089 0.8166 0.8182 0.8190 0.8479 0.8597 0.8623 0.8636 0.9291 0.9346 0.9505 0.9583 0.9640 0.9785 0.9799 0.9817 0.9832 1.0078 1.0107 1.0149 1.0167 1.0201 1.0526 1.0531 1.0608 1.0713 1.1393 1.1418 1.1434 1.1461 1.1468 1.1475 1.1589 1.1713 1.1927 1.1949 1.1981 1.2074 1.2086 1.2156 1.2429 1.2470 1.2486 1.2499 1.2508 1.2530 1.5164 2.3820 2.4117 2.4653 2.5987 2.6300 2.8076 2.8119 2.8158 2.8166 2.8225 2.8254 3.0627 3.3780 3.4231 3.4257 3.4299 3.4351 3.4761 4.0027 4.0302 4.2691 4.4810 4.6955 4.7657 4.7725 4.7819 4.7874 4.7963 4.8355 5.2312 5.3646 5.3950 5.7142 5.8972 6.2873 6.5634 6.6467 6.6723 6.7142 6.7322 6.8024 6.8414 6.9387 7.0054 7.1940 7.3147 7.4273 7.6360 7.8174 7.9422 8.0979 8.2150 8.2881 8.3855 8.4183 8.4907 8.5221 8.5754 8.6167 8.6621 8.7335 8.7496 8.8864 9.0537 9.1191 9.1829 9.2282 9.2637</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1680">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.97612 0.88795 0.62116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.97093 0.84380 0.61159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98241 0.86959 0.64529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1680">-15.0482 -13.0619 -10.7232 -9.2368 -6.8130 -6.1557 -5.5908 -5.3708 -5.1220 -5.0250 -4.2624 -4.2275 -4.2232 -4.2182 -4.2018 -4.1995 -3.9868 -3.7506 -3.5258 -3.2357 -3.1426 -3.1033 -3.0986 -3.0879 -3.0789 -3.0228 -2.8347 -2.6424 -2.3760 -2.3724 -2.3696 -2.3217 -2.3167 -2.3163 -1.9000 -1.8869 -1.8856 -1.8763 -1.8707 -1.8265 -1.7628 -1.7418 -1.7348 -1.6779 -1.6775 -1.6710 -1.5593 -1.5542 -1.5529 -1.3359 -1.3156 -1.3059 -1.2899 -1.2821 -1.2662 -1.2641 -1.2186 -1.2171 -1.2063 -1.2033 -1.2010 -1.1715 -1.1692 -1.1622 -1.1042 -1.1039 -1.0940 -1.0867 -1.0726 -0.9344 -0.9001 -0.8568 -0.8523 -0.8518 -0.8490 -0.8412 -0.7845 -0.7052 -0.6959 -0.6602 -0.6571 -0.6549 -0.6516 -0.6471 -0.6459 -0.6416 -0.6406 -0.6390 -0.6163 -0.6113 -0.5955 -0.4284 -0.4061 -0.4010 -0.2894 -0.2818 -0.2713 -0.2651 -0.2622 -0.2548 -0.2525 -0.2500 -0.2484 -0.2350 -0.2247 -0.2233 -0.2044 -0.1884 -0.1864 -0.1617 -0.0737 -0.0721 -0.0710 -0.0700 -0.0667 -0.0648 -0.0630 -0.0400 -0.0341 -0.0301 0.0290 0.0664 0.0747 0.0856 0.0934 0.1008 0.1074 0.1092 0.1259 0.1314 0.1434 0.1881 0.1894 0.2008 0.2048 0.2070 0.2183 0.2680 0.3064 0.3082 0.3139 0.3382 0.3389 0.3642 0.3877 0.3892 0.3909 0.3915 0.4745 0.4889 0.4972 0.5115 0.5232 0.5266 0.5522 0.5526 0.5795 0.5818 0.5833 0.5850 0.5870 0.6133 0.7077 0.7234 0.7477 0.8194 0.8236 0.8378 0.8662 0.8692 0.8752 0.8813 0.8831 0.8893 0.9235 0.9263 0.9496 0.9521 0.9563 0.9680 0.9802 1.0291 1.1058 1.1159 1.1426 1.1442 1.1496 1.1623 1.1637 1.1702 1.1745 1.1794 1.2254 1.2259 1.3530 1.3549 1.3906 1.3982 1.4018 1.4156 1.4202 1.4264 1.4486 1.4999 1.5024 1.5367 1.5426 1.5537 1.5730 1.5762 1.5792 1.6038 1.6068 1.6105 1.6128 1.6233 1.6261 1.6298 1.6378 1.6457 1.6830 1.7091 1.7112 1.7196 1.7389 1.7427 1.7515 1.7538 1.7632 1.7699 1.7928 1.7985 1.8083 1.8380 1.8404 1.8521 1.8558 1.8571 1.8603 1.8613 1.8622 1.8669 1.8690 1.8784 1.8873 1.8883 1.8972 1.9101 1.9169 1.9207 1.9282 1.9315 1.9339 1.9413 1.9435 1.9627 1.9666 1.9689 1.9820 1.9857 2.0843 2.0853 2.0872 2.1838 2.1856 2.2010 2.3207 2.3333 2.3336 2.3344 2.6028 2.6413 2.6450 2.6986 2.7018 2.7119 2.7220 2.7272 3.1611 3.8419 3.8998 3.9058 4.3701 4.4833 4.5187 4.5520 4.5653 4.5850 4.5910 4.5924 4.5939 4.5990 4.6035 5.1197 5.5057 6.1785 6.3547 6.5000 6.5216 6.5453 6.7014 6.8004 6.8756 6.9060 7.0461 7.0547 7.1683 7.1800 7.2867 7.3776 7.6514 7.6736 7.8436 7.9080 7.9812 7.9861 8.1007 8.1501 8.2598 8.3121 8.4029 8.4662 8.5865 8.7595 8.8142 8.9729 9.0094 9.0081 9.1381 9.2140 9.3248 9.3777 9.5448 9.6387 9.7281 9.8249 -15.0469 -13.0693 -10.7034 -9.2474 -6.5057 -6.1329 -5.6399 -5.5412 -5.1940 -5.1117 -4.9920 -4.7406 -4.7348 -4.2703 -3.9833 -3.6580 -3.5565 -3.4955 -3.3653 -3.3488 -3.3277 -3.1008 -2.9584 -2.7294 -2.6123 -2.6082 -2.5857 -2.5334 -2.5120 -2.4358 -2.3228 -2.3145 -2.1824 -2.1594 -2.1459 -2.1067 -2.0785 -1.8447 -1.8278 -1.8150 -1.7981 -1.7821 -1.7528 -1.7071 -1.6624 -1.6377 -1.5913 -1.5722 -1.5682 -1.5550 -1.5457 -1.4918 -1.4681 -1.4514 -1.4133 -1.3714 -1.3647 -1.3178 -1.3057 -1.2945 -1.2825 -1.2241 -1.1228 -1.0697 -1.0538 -1.0476 -1.0243 -1.0100 -1.0056 -1.0017 -0.9894 -0.9650 -0.9019 -0.8853 -0.8314 -0.8145 -0.7891 -0.7582 -0.7253 -0.6672 -0.6607 -0.6104 -0.6022 -0.5876 -0.5606 -0.5516 -0.5419 -0.5046 -0.4921 -0.4866 -0.4516 -0.4472 -0.4297 -0.4000 -0.3036 -0.2901 -0.2657 -0.2451 -0.2365 -0.2276 -0.2165 -0.2093 -0.1983 -0.1617 -0.1403 -0.1187 -0.0840 -0.0657 -0.0236 -0.0104 0.0023 0.0086 0.0201 0.0242 0.0297 0.0456 0.0592 0.0667 0.0909 0.1020 0.1167 0.1517 0.1596 0.1632 0.1670 0.1841 0.1958 0.2058 0.2212 0.2283 0.2474 0.2542 0.2575 0.2668 0.2779 0.2899 0.3026 0.3113 0.3159 0.3191 0.3358 0.3427 0.3536 0.3659 0.3799 0.4138 0.4231 0.4248 0.4283 0.4398 0.4608 0.4909 0.4968 0.5046 0.5093 0.5137 0.5200 0.5254 0.5302 0.5337 0.5698 0.5725 0.5981 0.6655 0.6732 0.7249 0.8009 0.8077 0.8237 0.8404 0.8508 0.8665 0.8695 0.8822 0.8963 0.9102 0.9167 0.9301 0.9391 0.9502 0.9550 1.0153 1.0374 1.0706 1.0763 1.1029 1.1092 1.1371 1.1531 1.1675 1.1847 1.2085 1.2148 1.2233 1.2333 1.2391 1.2493 1.2645 1.2705 1.2883 1.3098 1.3140 1.3295 1.3369 1.3521 1.3720 1.3812 1.3873 1.4066 1.4156 1.4256 1.4317 1.4543 1.4634 1.4796 1.4991 1.5006 1.5107 1.5149 1.5374 1.5564 1.5603 1.5660 1.6312 1.6934 1.7189 1.7241 1.7332 1.7406 1.7498 1.7609 1.7774 1.7914 1.8092 1.8105 1.8206 1.8416 1.8454 1.8548 1.8593 1.8762 1.8866 1.9029 1.9108 1.9349 1.9469 1.9573 1.9667 1.9716 1.9779 1.9821 1.9835 1.9892 2.0000 2.0030 2.0249 2.0294 2.0808 2.0902 2.1124 2.1270 2.1287 2.1357 2.1433 2.1543 2.2820 2.2838 2.3569 2.3703 2.4078 2.4151 2.6346 2.7287 2.8637 2.8671 3.0192 3.2435 3.2657 3.2712 3.5455 3.6657 3.8931 3.9246 4.0592 4.1007 4.3625 4.4154 4.5165 4.7910 5.0112 5.0759 5.2198 5.2771 5.3262 5.4750 5.5884 5.7400 5.7870 5.8833 5.9878 6.1089 6.2349 6.3294 6.5079 6.6503 6.7633 6.8950 7.3197 7.5560 7.6756 7.7553 7.9085 8.0566 8.1341 8.2642 8.3279 8.4190 8.4951 8.5909 8.6514 8.6889 8.7713 8.8388 8.8741 8.9382 9.0756 9.1261 9.1604 9.3449 9.3878 9.4100 9.5371 9.5806 9.6263 9.7735 9.9187 -15.0481 -13.0620 -10.7233 -9.2370 -6.5076 -6.1424 -5.6015 -5.5593 -5.1572 -5.0862 -4.9961 -4.7508 -4.7275 -4.2583 -4.0426 -3.6740 -3.5338 -3.4856 -3.3760 -3.3491 -3.3269 -3.1476 -2.9572 -2.7310 -2.6110 -2.6068 -2.5818 -2.5349 -2.5123 -2.4295 -2.3240 -2.3171 -2.1783 -2.1532 -2.1466 -2.1051 -2.0826 -1.8464 -1.8305 -1.8163 -1.7932 -1.7889 -1.7532 -1.7077 -1.6573 -1.6395 -1.5838 -1.5708 -1.5677 -1.5532 -1.5484 -1.4851 -1.4704 -1.4513 -1.4008 -1.3896 -1.3671 -1.3185 -1.3052 -1.2980 -1.2879 -1.2256 -1.1232 -1.0730 -1.0507 -1.0478 -1.0275 -1.0098 -1.0042 -0.9993 -0.9931 -0.9647 -0.8963 -0.8842 -0.8339 -0.8171 -0.7952 -0.7586 -0.7216 -0.6664 -0.6564 -0.6195 -0.6021 -0.5885 -0.5596 -0.5529 -0.5417 -0.5160 -0.4907 -0.4871 -0.4503 -0.4418 -0.4290 -0.3965 -0.3035 -0.2878 -0.2640 -0.2409 -0.2362 -0.2264 -0.2188 -0.2104 -0.1816 -0.1631 -0.1468 -0.1322 -0.0793 -0.0645 -0.0219 -0.0053 0.0031 0.0073 0.0196 0.0253 0.0281 0.0477 0.0541 0.0697 0.0908 0.0991 0.1184 0.1486 0.1555 0.1619 0.1752 0.1888 0.1973 0.2042 0.2243 0.2295 0.2472 0.2539 0.2578 0.2683 0.2800 0.2906 0.2991 0.3068 0.3164 0.3289 0.3353 0.3373 0.3540 0.3662 0.3822 0.4054 0.4216 0.4237 0.4286 0.4313 0.4571 0.4812 0.4939 0.5053 0.5118 0.5154 0.5200 0.5243 0.5297 0.5446 0.5685 0.5723 0.5973 0.6656 0.6728 0.7305 0.8022 0.8101 0.8244 0.8472 0.8498 0.8655 0.8718 0.8786 0.8983 0.9100 0.9138 0.9321 0.9406 0.9479 0.9544 1.0180 1.0382 1.0714 1.0744 1.1033 1.1093 1.1236 1.1501 1.1706 1.1896 1.2081 1.2149 1.2252 1.2369 1.2403 1.2487 1.2654 1.2701 1.2843 1.3076 1.3145 1.3329 1.3373 1.3493 1.3730 1.3816 1.3884 1.4086 1.4154 1.4237 1.4311 1.4549 1.4647 1.4778 1.4979 1.5022 1.5112 1.5172 1.5373 1.5567 1.5607 1.5651 1.6314 1.6945 1.7175 1.7253 1.7328 1.7416 1.7491 1.7583 1.7772 1.7920 1.8091 1.8098 1.8231 1.8391 1.8467 1.8570 1.8583 1.8755 1.8846 1.9029 1.9137 1.9345 1.9457 1.9552 1.9678 1.9718 1.9775 1.9797 1.9842 1.9937 1.9992 2.0037 2.0234 2.0285 2.0791 2.0902 2.1141 2.1272 2.1318 2.1380 2.1427 2.1538 2.2804 2.2862 2.3461 2.3731 2.4113 2.4163 2.6306 2.7310 2.8633 2.8739 3.0242 3.2393 3.2568 3.2904 3.5619 3.6436 3.8867 3.9468 4.0201 4.1132 4.3523 4.4206 4.4801 4.8658 4.9422 5.0989 5.1795 5.2655 5.3528 5.4995 5.5720 5.7606 5.8268 5.9323 5.9677 6.1341 6.2439 6.3669 6.5103 6.5762 6.8589 6.9237 7.3585 7.5782 7.6389 7.6855 7.8015 8.0225 8.2061 8.2690 8.3312 8.4171 8.4942 8.5232 8.6396 8.6990 8.7554 8.7886 8.9140 9.0884 9.0955 9.1515 9.2284 9.2871 9.3667 9.4688 9.5012 9.5906 9.6925 9.8322 10.0843 -15.0469 -13.0692 -10.7034 -9.2476 -6.5060 -6.1334 -5.6316 -5.5463 -5.1881 -5.1160 -5.0030 -4.7354 -4.7324 -4.2688 -3.9992 -3.6500 -3.5351 -3.4908 -3.3769 -3.3496 -3.3299 -3.1060 -2.9606 -2.7289 -2.6117 -2.6085 -2.5825 -2.5354 -2.5083 -2.4345 -2.3229 -2.3128 -2.1780 -2.1572 -2.1450 -2.1130 -2.0797 -1.8470 -1.8265 -1.8153 -1.7963 -1.7823 -1.7531 -1.7071 -1.6583 -1.6407 -1.5999 -1.5710 -1.5683 -1.5558 -1.5457 -1.4770 -1.4705 -1.4517 -1.4058 -1.3848 -1.3657 -1.3242 -1.3096 -1.3032 -1.2830 -1.2105 -1.1239 -1.0681 -1.0531 -1.0479 -1.0265 -1.0102 -1.0065 -0.9979 -0.9926 -0.9628 -0.8991 -0.8819 -0.8318 -0.8138 -0.7968 -0.7625 -0.7213 -0.6694 -0.6605 -0.6157 -0.6034 -0.5847 -0.5609 -0.5535 -0.5426 -0.5119 -0.4907 -0.4871 -0.4515 -0.4434 -0.4317 -0.3979 -0.3037 -0.2883 -0.2624 -0.2422 -0.2360 -0.2284 -0.2165 -0.2063 -0.1901 -0.1656 -0.1470 -0.1252 -0.0841 -0.0645 -0.0256 -0.0054 0.0001 0.0064 0.0188 0.0220 0.0329 0.0469 0.0590 0.0741 0.0912 0.1054 0.1218 0.1492 0.1563 0.1629 0.1696 0.1900 0.1993 0.2078 0.2246 0.2311 0.2436 0.2537 0.2583 0.2690 0.2758 0.2908 0.2995 0.3102 0.3143 0.3166 0.3355 0.3399 0.3562 0.3662 0.3863 0.4070 0.4227 0.4239 0.4273 0.4358 0.4585 0.4853 0.4929 0.5030 0.5098 0.5134 0.5196 0.5235 0.5314 0.5450 0.5679 0.5737 0.5980 0.6659 0.6730 0.7349 0.8029 0.8098 0.8210 0.8423 0.8507 0.8642 0.8704 0.8767 0.9004 0.9107 0.9152 0.9309 0.9396 0.9485 0.9529 1.0129 1.0393 1.0691 1.0780 1.1024 1.1071 1.1264 1.1529 1.1689 1.1862 1.2089 1.2138 1.2235 1.2317 1.2385 1.2506 1.2666 1.2717 1.2859 1.3077 1.3134 1.3290 1.3374 1.3505 1.3698 1.3825 1.3907 1.4073 1.4168 1.4269 1.4323 1.4543 1.4639 1.4782 1.4983 1.5024 1.5104 1.5159 1.5385 1.5569 1.5609 1.5665 1.6287 1.6934 1.7186 1.7233 1.7338 1.7426 1.7505 1.7597 1.7764 1.7937 1.8089 1.8098 1.8217 1.8407 1.8456 1.8541 1.8602 1.8772 1.8867 1.9024 1.9130 1.9364 1.9452 1.9577 1.9669 1.9713 1.9770 1.9805 1.9830 1.9890 1.9981 2.0040 2.0249 2.0287 2.0841 2.0910 2.1120 2.1258 2.1308 2.1337 2.1414 2.1553 2.2809 2.2854 2.3493 2.3680 2.4086 2.4148 2.6443 2.7296 2.8636 2.8715 3.0231 3.2413 3.2560 3.2927 3.5331 3.6563 3.8887 3.9379 4.0492 4.1119 4.3791 4.4161 4.5025 4.7927 5.0001 5.0806 5.2049 5.2651 5.3163 5.4427 5.6246 5.7429 5.8573 5.9206 5.9773 6.1631 6.2153 6.3047 6.4188 6.5876 6.7914 6.8743 7.1447 7.6059 7.7140 7.8053 7.9373 8.0365 8.2130 8.2850 8.3992 8.4309 8.5042 8.5445 8.6300 8.7097 8.7287 8.8708 8.9358 9.0293 9.0976 9.1542 9.2268 9.3495 9.3987 9.5165 9.5550 9.6235 9.6766 9.7246 10.0855 -15.0469 -13.0693 -10.7034 -9.2476 -6.1871 -5.8984 -5.8806 -5.8117 -5.5893 -5.1711 -5.0661 -4.5413 -4.5205 -4.4873 -3.9932 -3.6304 -3.5957 -3.5925 -3.5295 -3.2074 -3.0602 -2.8701 -2.8441 -2.7605 -2.7451 -2.7376 -2.5846 -2.2144 -2.2129 -2.2117 -2.2021 -2.1909 -2.1903 -2.0525 -2.0481 -2.0136 -1.9976 -1.9950 -1.9886 -1.9821 -1.9736 -1.9710 -1.9357 -1.9226 -1.9030 -1.6070 -1.5844 -1.5815 -1.5783 -1.5619 -1.5595 -1.4505 -1.4447 -1.4400 -1.3770 -1.3669 -1.3587 -1.3572 -1.3466 -1.3439 -1.2451 -1.1840 -1.1737 -1.1585 -1.1114 -1.1110 -1.1087 -1.0839 -1.0810 -1.0373 -0.8445 -0.8406 -0.8387 -0.8373 -0.8280 -0.8259 -0.8218 -0.8112 -0.7834 -0.6348 -0.6306 -0.6262 -0.6233 -0.6193 -0.6105 -0.5480 -0.5433 -0.5420 -0.4376 -0.4287 -0.4235 -0.3371 -0.3344 -0.3322 -0.2959 -0.2823 -0.2799 -0.2071 -0.2037 -0.1987 -0.1921 -0.1903 -0.1775 -0.1388 -0.1304 -0.1232 -0.0883 -0.0847 -0.0800 -0.0753 -0.0713 -0.0499 0.0665 0.0880 0.0959 0.1063 0.1158 0.1472 0.1565 0.1948 0.1987 0.2028 0.2057 0.2078 0.2157 0.2239 0.2260 0.2429 0.2447 0.2491 0.3229 0.3278 0.3290 0.3534 0.3708 0.3746 0.3769 0.3840 0.3857 0.3878 0.3931 0.4032 0.4147 0.4206 0.4225 0.4548 0.4563 0.4582 0.4693 0.4723 0.4824 0.5235 0.5308 0.5347 0.5392 0.5455 0.5813 0.6090 0.6116 0.6451 0.6767 0.6907 0.6976 0.7020 0.7041 0.7074 0.7102 0.7157 0.7213 0.7246 0.7372 0.7962 0.8293 0.8343 0.8441 0.8577 0.8612 0.8656 0.8712 0.8749 0.8781 0.8795 0.8817 0.9139 0.9144 0.9154 0.9322 0.9358 0.9406 0.9956 1.1140 1.1154 1.1195 1.1731 1.1830 1.2479 1.2649 1.2765 1.3178 1.3192 1.3213 1.3294 1.3321 1.3358 1.3434 1.3758 1.3803 1.3839 1.4662 1.4677 1.4785 1.4793 1.4812 1.4820 1.4974 1.5029 1.5231 1.5466 1.5485 1.5646 1.5668 1.5681 1.5720 1.5739 1.5754 1.5981 1.6251 1.6304 1.6675 1.6711 1.6892 1.6919 1.7233 1.7264 1.7446 1.7601 1.7628 1.7700 1.8311 1.8366 1.8426 1.8447 1.8486 1.8508 1.8529 1.8536 1.8562 1.8580 1.8592 1.9763 1.9781 1.9836 1.9945 1.9961 1.9976 2.0026 2.0076 2.0095 2.0456 2.0468 2.0543 2.1167 2.1283 2.1308 2.1351 2.1383 2.1407 2.2167 2.8300 2.8621 2.9211 3.0403 3.0627 3.3594 3.3649 3.3701 3.3716 3.3789 3.3861 3.4690 3.8110 3.8581 3.8627 3.8691 3.8769 3.9041 4.2802 4.3081 4.5404 4.7330 4.9758 5.0370 5.0448 5.0544 5.0641 5.0706 5.1129 5.5175 5.7332 6.3200 6.6473 6.7868 6.8584 6.8900 6.9200 6.9556 7.0433 7.2480 7.3681 7.5611 7.5983 7.6741 8.0728 8.1173 8.1908 8.3130 8.4423 8.6470 8.7277 8.7905 8.8561 8.9034 8.9428 9.0176 9.0782 9.1793 9.2305 9.3865 9.5196 9.5377 9.6207 9.7324 9.7446 9.9318 10.0754 10.1815</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1680">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99995 0.99973 0.99960 0.99822 0.99532 0.93538 0.89437 0.78429 0.27020 0.23409 0.10050 0.07308 0.06491 0.04795 0.04357 0.03994 0.02409 0.01908 0.00592 0.00166 0.00142 0.00033 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99997 0.99980 0.99875 0.98759 0.94365 0.77236 0.75219 0.58181 0.21665 0.16803 0.08006 0.05277 0.00787 0.00184 0.00012 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99996 0.99983 0.99917 0.98793 0.94018 0.77395 0.76330 0.53536 0.25321 0.15346 0.06544 0.05844 0.00863 0.00248 0.00012 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99995 0.99978 0.99896 0.98898 0.93003 0.77566 0.76350 0.56093 0.22937 0.16538 0.08528 0.04875 0.00693 0.00183 0.00013 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.99889 0.99832 0.99525 0.38690 0.29261 0.20360 0.17641 0.13319 0.11208 0.09395 0.08890 0.07063 0.06005 0.05326 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="180"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">0.008130 0.011305 0.201411 -0.009729 -0.011164 0.175177 -0.004304 -0.003006 0.219784 -0.008958 -0.006901 0.212400 0.018911 -0.002570 0.202597 0.000131 -0.007078 0.204048 -0.018549 -0.006685 0.226067 0.000703 0.005345 0.207092 0.011268 0.008900 0.187577 0.011628 0.004839 0.230843 -0.016217 0.006731 0.184026 -0.006609 0.009850 0.196801 0.007189 -0.004634 -0.156378 0.003067 -0.011598 -0.165806 0.003571 -0.017157 -0.139991 0.000856 0.005525 -0.141938 0.022206 0.023159 -0.082335 -0.012305 0.016526 -0.189792 0.029036 -0.013463 -0.196105 0.007715 0.018715 -0.145309 0.031935 -0.034124 -0.084852 -0.040838 -0.000394 -0.089473 -0.017677 -0.028394 -0.189266 -0.003557 -0.005838 -0.176083 0.010694 0.001554 0.007095 -0.006817 0.010401 0.019906 0.002692 -0.021758 0.013606 -0.003722 0.000285 0.028030 -0.002443 0.008287 0.010603 0.001482 -0.020017 0.007116 0.000682 0.014903 0.007563 -0.011201 -0.014469 0.015348 0.006297 0.010350 0.020833 0.001241 0.014156 0.008358 0.001499 -0.013281 0.005703 0.004122 0.007772 0.004330 0.005952 0.010603 0.007431 0.004513 -0.019378 0.011223 -0.012519 -0.026189 0.025205 -0.015482 0.005301 0.014034 -0.006378 -0.022210 -0.027767 0.019991 -0.020679 0.017007 0.012949 -0.013544 -0.004626 -0.024455 0.021293 -0.011604 -0.000669 0.045511 0.020029 -0.005224 -0.015505 -0.089547 0.020578 0.021143 -0.023396 0.005006 0.014736 -0.005706 0.005073 0.001817 -0.068911 0.005145 -0.002501 -0.074610 -0.009820 0.014470 -0.064489 -0.005050 0.012570 -0.044808 -0.004460 -0.007589 -0.086470 -0.001198 0.011250 -0.079475 0.005176 0.023325 -0.042884 0.002111 -0.013464 -0.075341 -0.021683 0.010398 -0.070217 0.037109 -0.005492 -0.041218 -0.026153 0.013776 -0.015297 -0.012639 -0.015715 -0.107548 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</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">-313.08816171</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-313.02101102</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-313.05458636</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8250</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5676874E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.61789515514497</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155144968</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447379"
                        xFract="0.16666667"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894758"
                        xFract="0.33333333"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342137"
                        xFract="0.66666667"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789515"
                        xFract="0.83333333"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="-0.0000"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894758"
                        xFract="0.16666667"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342137"
                        xFract="0.33333333"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.61789515"
                        xFract="0.66666667"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.77236894"
                        xFract="0.83333333"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631586"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631586"
                        xFract="0.0000"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078965"
                        xFract="0.33333333"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526344"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526344"
                        xFract="0.5000"
                        y3="2.48777204"
                        yFract="0.33333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973722"
                        xFract="0.83333333"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078965"
                        xFract="0.16666667"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078965"
                        xFract="-0.0000"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526344"
                        xFract="0.33333333"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973722"
                        xFract="0.66666667"
                        y3="3.73165806"
                        yFract="0.5000"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973722"
                        xFract="0.5000"
                        y3="6.21943011"
                        yFract="0.83333333"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.05421101"
                        xFract="0.83333333"
                        y3="4.97554409"
                        yFract="0.66666667"
                        z3="2.03125737"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.71906017"
                        xFract="0.00038312"
                        y3="1.23973012"
                        yFract="0.16610982"
                        z3="4.02926516"
                        zFract="0.20146326"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18643552"
                        xFract="0.33442975"
                        y3="7.45536151"
                        yFract="0.99893417"
                        z3="4.0342384"
                        zFract="0.20171192"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87965086"
                        xFract="0.16758058"
                        y3="2.48628789"
                        yFract="0.33313447"
                        z3="4.031054"
                        zFract="0.2015527"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03318648"
                        xFract="0.50069518"
                        y3="1.24404191"
                        yFract="0.16668755"
                        z3="4.03447695"
                        zFract="0.20172385"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18764124"
                        xFract="0.83383547"
                        y3="0.00300444"
                        yFract="0.00040256"
                        z3="4.03463126"
                        zFract="0.20173156"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17630729"
                        xFract="0.66536579"
                        y3="2.49805844"
                        yFract="0.33471159"
                        z3="4.058469"
                        zFract="0.20292345"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87852626"
                        xFract="0.00103181"
                        y3="4.97035234"
                        yFract="0.66597103"
                        z3="4.02911627"
                        zFract="0.20145581"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04615501"
                        xFract="0.33582024"
                        y3="3.7275317"
                        yFract="0.49944711"
                        z3="4.06204098"
                        zFract="0.20310205"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03288089"
                        xFract="0.16766207"
                        y3="6.21457533"
                        yFract="0.83268285"
                        z3="4.0316882"
                        zFract="0.20158441"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17422763"
                        xFract="0.50024923"
                        y3="4.95909051"
                        yFract="0.66446207"
                        z3="4.06307162"
                        zFract="0.20315358"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33625982"
                        xFract="0.8335402"
                        y3="3.7289283"
                        yFract="0.49963424"
                        z3="4.0251697"
                        zFract="0.20125849"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.3356882"
                        xFract="0.66677933"
                        y3="6.21711643"
                        yFract="0.83302333"
                        z3="4.02977319"
                        zFract="0.20148866"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.31692273"
                        xFract="0.00127734"
                        y3="7.45806307"
                        yFract="0.99929615"
                        z3="6.03603707"
                        zFract="0.30180185"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.1615804"
                        xFract="0.16794888"
                        y3="1.23705586"
                        yFract="0.1657515"
                        z3="6.03430682"
                        zFract="0.30171534"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.29766373"
                        xFract="0.33310603"
                        y3="2.47162079"
                        yFract="0.33116925"
                        z3="6.02451663"
                        zFract="0.30122583"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.62128787"
                        xFract="0.50089203"
                        y3="7.45587749"
                        yFract="0.99900331"
                        z3="6.03495915"
                        zFract="0.30174796"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46929232"
                        xFract="0.66924967"
                        y3="1.21549925"
                        yFract="0.16286316"
                        z3="6.02895733"
                        zFract="0.30144787"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64928559"
                        xFract="0.83809555"
                        y3="2.47105807"
                        yFract="0.33109385"
                        z3="6.00801927"
                        zFract="0.30040096"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.16393259"
                        xFract="0.00146977"
                        y3="3.72610255"
                        yFract="0.49925562"
                        z3="6.02316851"
                        zFract="0.30115843"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30263194"
                        xFract="0.16537616"
                        y3="4.98386795"
                        yFract="0.66778197"
                        z3="6.01550957"
                        zFract="0.30077548"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46591635"
                        xFract="0.33274891"
                        y3="6.23247502"
                        yFract="0.8350812"
                        z3="6.03009937"
                        zFract="0.30150497"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.47343617"
                        xFract="0.50137101"
                        y3="3.72853961"
                        yFract="0.49958216"
                        z3="6.20548361"
                        zFract="0.31027418"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64452723"
                        xFract="0.66932399"
                        y3="4.98200726"
                        yFract="0.66753266"
                        z3="6.01026512"
                        zFract="0.30051326"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77921654"
                        xFract="0.83444314"
                        y3="6.21472475"
                        yFract="0.83270287"
                        z3="6.0292785"
                        zFract="0.30146393"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.01389321"
                        xFract="0.25597469"
                        y3="3.13142687"
                        yFract="0.4195758"
                        z3="9.91179199"
                        zFract="0.4955896"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.58652066"
                        xFract="0.15243568"
                        y3="3.93668469"
                        yFract="0.52747125"
                        z3="8.37422701"
                        zFract="0.41871135"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.39462126"
                        xFract="0.07142548"
                        y3="4.81351463"
                        yFract="0.64495655"
                        z3="9.9120854"
                        zFract="0.49560427"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.90618346"
                        xFract="0.36689186"
                        y3="4.75335003"
                        yFract="0.63689517"
                        z3="10.26103884"
                        zFract="0.51305194"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.47636192"
                        xFract="0.26006725"
                        y3="5.60340894"
                        yFract="0.75079346"
                        z3="8.73595337"
                        zFract="0.43679767"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.91917771"
                        xFract="0.804339"
                        y3="3.44239644"
                        yFract="0.46124221"
                        z3="8.56844513"
                        zFract="0.42842226"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.12743378"
                        xFract="0.67868829"
                        y3="3.94659779"
                        yFract="0.52879949"
                        z3="10.1163686"
                        zFract="0.50581843"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.29429555"
                        xFract="0.61982456"
                        y3="5.11424803"
                        yFract="0.68525143"
                        z3="8.73357829"
                        zFract="0.43667891"/>
                  <atom elementType="C"
                        id="a57"
                        x3="4.03030706"
                        xFract="0.1935145"
                        y3="4.09217677"
                        yFract="0.54830543"
                        z3="9.37624454"
                        zFract="0.46881223"/>
                  <atom elementType="C"
                        id="a58"
                        x3="5.44557537"
                        xFract="0.32116316"
                        y3="4.63812881"
                        yFract="0.62145683"
                        z3="9.26685186"
                        zFract="0.46334259"/>
                  <atom elementType="C"
                        id="a59"
                        x3="8.13267729"
                        xFract="0.67142846"
                        y3="4.06404457"
                        yFract="0.54453603"
                        z3="9.02147567"
                        zFract="0.45107378"/>
                  <atom elementType="S"
                        id="a60"
                        x3="6.54402967"
                        xFract="0.52738735"
                        y3="3.46247484"
                        yFract="0.46393249"
                        z3="8.37072183"
                        zFract="0.41853609"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a60" order="S"/>
                  <bond atomRefs2="a46 a47" 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 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C3H8Ni48S">
                  <atomArray count="3 8 48 1" elementType="C H Ni S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2885.3803000000025</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
