<?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">2022-04-07T10:03:28.000</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="0.72185674"
                        xFract="0.00071587"
                        y3="1.23960703"
                        yFract="0.16609333"
                        z3="4.0279518"
                        zFract="0.20139759"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.19170021"
                        xFract="0.33456152"
                        y3="7.46251338"
                        yFract="0.99989244"
                        z3="4.0317326"
                        zFract="0.20158663"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87811069"
                        xFract="0.16724016"
                        y3="2.48870158"
                        yFract="0.33345788"
                        z3="4.024008"
                        zFract="0.2012004"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.0452486"
                        xFract="0.50204669"
                        y3="1.2447606"
                        yFract="0.16678385"
                        z3="4.0431944"
                        zFract="0.20215972"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18229033"
                        xFract="0.83232312"
                        y3="0.01631063"
                        yFract="0.00218544"
                        z3="4.064147"
                        zFract="0.20320735"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.18642696"
                        xFract="0.66722938"
                        y3="2.48776903"
                        yFract="0.33333293"
                        z3="4.0465288"
                        zFract="0.20232644"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.88236397"
                        xFract="0.00094862"
                        y3="4.97824113"
                        yFract="0.66702804"
                        z3="4.0319826"
                        zFract="0.20159913"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04670555"
                        xFract="0.33548218"
                        y3="3.73353128"
                        yFract="0.50025099"
                        z3="4.0434818"
                        zFract="0.20217409"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03623024"
                        xFract="0.16777402"
                        y3="6.21870555"
                        yFract="0.83323625"
                        z3="4.0321506"
                        zFract="0.20160753"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.18411969"
                        xFract="0.50116836"
                        y3="4.96250451"
                        yFract="0.66491951"
                        z3="4.0603554"
                        zFract="0.20301777"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33945045"
                        xFract="0.83335944"
                        y3="3.73715278"
                        yFract="0.50073623"
                        z3="4.0278464"
                        zFract="0.20139232"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.34499921"
                        xFract="0.66748708"
                        y3="6.22267924"
                        yFract="0.83376868"
                        z3="4.0320316"
                        zFract="0.20160158"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.34567123"
                        xFract="0.00501852"
                        y3="7.45201376"
                        yFract="0.99848561"
                        z3="6.0306184"
                        zFract="0.30153092"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.17441034"
                        xFract="0.16908871"
                        y3="1.24226419"
                        yFract="0.16644936"
                        z3="6.0315954"
                        zFract="0.30157977"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.27583797"
                        xFract="0.3293654"
                        y3="2.4896524"
                        yFract="0.33358528"
                        z3="5.99541"
                        zFract="0.2997705"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.61900898"
                        xFract="0.50104659"
                        y3="7.44962326"
                        yFract="0.99816531"
                        z3="6.0269162"
                        zFract="0.30134581"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.48388184"
                        xFract="0.67247395"
                        y3="1.19264143"
                        yFract="0.15980047"
                        z3="6.128492"
                        zFract="0.3064246"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.6877591"
                        xFract="0.84140192"
                        y3="2.48834311"
                        yFract="0.33340985"
                        z3="6.000491"
                        zFract="0.30002455"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.17441138"
                        xFract="0.00198961"
                        y3="3.7364928"
                        yFract="0.5006478"
                        z3="6.0310866"
                        zFract="0.30155433"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.31166381"
                        xFract="0.16589471"
                        y3="4.99177145"
                        yFract="0.66884095"
                        z3="6.0259178"
                        zFract="0.30129589"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.47875174"
                        xFract="0.33348803"
                        y3="6.243674"
                        yFract="0.83658174"
                        z3="6.0346916"
                        zFract="0.30173458"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.49342116"
                        xFract="0.49975706"
                        y3="3.78724552"
                        yFract="0.50744809"
                        z3="6.1181958"
                        zFract="0.30590979"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.65602361"
                        xFract="0.67012515"
                        y3="4.989961"
                        yFract="0.66859837"
                        z3="6.0293408"
                        zFract="0.30146704"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.78817658"
                        xFract="0.83659084"
                        y3="6.19818613"
                        yFract="0.83048688"
                        z3="6.0360954"
                        zFract="0.30180477"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.54009366"
                        xFract="0.43258042"
                        y3="1.40670404"
                        yFract="0.18848244"
                        z3="10.8087904"
                        zFract="0.54043952"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.28387847"
                        xFract="0.64718446"
                        y3="1.22371233"
                        yFract="0.16396362"
                        z3="10.5042124"
                        zFract="0.52521062"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.10216407"
                        xFract="0.56101482"
                        y3="0.46314549"
                        yFract="0.06205626"
                        z3="9.3959578"
                        zFract="0.46979789"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.47147677"
                        xFract="0.31456613"
                        y3="4.78146282"
                        yFract="0.64066197"
                        z3="9.3252208"
                        zFract="0.46626104"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.51240281"
                        xFract="0.49666555"
                        y3="3.86626853"
                        yFract="0.51803628"
                        z3="10.4578262"
                        zFract="0.52289131"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.76492894"
                        xFract="0.28541325"
                        y3="3.9928404"
                        yFract="0.53499548"
                        z3="10.768874"
                        zFract="0.5384437"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.33089938"
                        xFract="0.32216529"
                        y3="2.69249496"
                        yFract="0.36076389"
                        z3="8.605849"
                        zFract="0.43029245"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.6173187"
                        xFract="0.71642046"
                        y3="2.49983826"
                        yFract="0.33495007"
                        z3="8.65869"
                        zFract="0.4329345"/>
                  <atom elementType="C"
                        id="a57"
                        x3="5.30328067"
                        xFract="0.52510986"
                        y3="1.34742978"
                        yFract="0.18054036"
                        z3="10.0173624"
                        zFract="0.50086812"/>
                  <atom elementType="C"
                        id="a58"
                        x3="5.2681381"
                        xFract="0.43574676"
                        y3="2.6204512"
                        yFract="0.35111084"
                        z3="9.1871126"
                        zFract="0.45935563"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.52216671"
                        xFract="0.37977475"
                        y3="3.89591528"
                        yFract="0.52200861"
                        z3="9.975342"
                        zFract="0.4987671"/>
                  <atom elementType="S"
                        id="a60"
                        x3="6.5315797"
                        xFract="0.59033289"
                        y3="2.50134593"
                        yFract="0.33515208"
                        z3="7.8246394"
                        zFract="0.39123197"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a19" 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="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" 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 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" 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 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" 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 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" 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="a27 a43" 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 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" 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 a46" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" 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 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" 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 a60" 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 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a60" 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 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 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">-15.4112 -12.9895 -11.7784 -9.0681 -6.9205 -6.6001 -5.8810 -5.4227 -5.2050 -5.0730 -4.2544 -4.2134 -4.2108 -4.2080 -4.2019 -4.1817 -4.1496 -3.7980 -3.5495 -3.3710 -3.2175 -3.1979 -3.1668 -3.1560 -3.1283 -3.0848 -3.0598 -2.9115 -2.8325 -2.8047 -2.7917 -2.6995 -2.6847 -2.6752 -2.5855 -2.2969 -2.2918 -2.2701 -2.1640 -2.1560 -2.1545 -2.1266 -2.1248 -2.1234 -2.1127 -2.0781 -2.0760 -2.0717 -1.9880 -1.9665 -1.8390 -1.8299 -1.7997 -1.7882 -1.7574 -1.7533 -1.7504 -1.7399 -1.7347 -1.7280 -1.7104 -1.7072 -1.6637 -1.6520 -1.6464 -1.6382 -1.6133 -1.5470 -1.5452 -1.5005 -1.4961 -1.4939 -1.4918 -1.4889 -1.4850 -1.4797 -1.4292 -1.3188 -1.3083 -1.3010 -1.2988 -1.2953 -1.2948 -1.2932 -1.2805 -1.1691 -1.1680 -1.1623 -1.1504 -1.1263 -1.1138 -0.9220 -0.9064 -0.9041 -0.8941 -0.8858 -0.8850 -0.8813 -0.8798 -0.8616 -0.8535 -0.8377 -0.8184 -0.8124 -0.8084 -0.8003 -0.7944 -0.7625 -0.7438 -0.7314 -0.7158 -0.7143 -0.7108 -0.7094 -0.7077 -0.6946 -0.6865 -0.6812 -0.6698 -0.6621 -0.6240 -0.5748 -0.5722 -0.5665 -0.5644 -0.5563 -0.5545 -0.5394 -0.5391 -0.5346 -0.5268 -0.4948 -0.4831 -0.4725 -0.4711 -0.4207 -0.3708 -0.3537 -0.3496 -0.3106 -0.3039 -0.2937 -0.2716 -0.2618 -0.2400 -0.2319 -0.2318 -0.2118 -0.2086 -0.2002 -0.1910 -0.1708 -0.1609 -0.1578 -0.1543 -0.1372 -0.0554 -0.0534 -0.0506 -0.0483 -0.0436 0.0203 0.1209 0.1377 0.1401 0.1447 0.1492 0.1524 0.1557 0.1634 0.1650 0.1674 0.1747 0.1773 0.2035 0.2056 0.2119 0.2131 0.2836 0.3502 0.3537 0.4046 0.4712 0.4850 0.4875 0.4940 0.4949 0.5018 0.5128 0.5132 0.5319 0.5540 0.5558 0.5661 0.6551 0.6560 0.7447 0.7509 0.7561 0.7673 0.7786 0.7848 0.7917 0.7995 0.8103 0.8120 0.8237 0.8245 0.8305 0.8358 0.8393 0.8433 0.8485 0.8533 0.8869 0.8907 0.9160 0.9175 0.9199 0.9273 0.9635 0.9806 1.0097 1.0119 1.0207 1.0215 1.0314 1.0347 1.0363 1.0413 1.0451 1.0486 1.0550 1.0568 1.0633 1.0649 1.0660 1.0745 1.0756 1.0785 1.0907 1.1071 1.1086 1.1099 1.1112 1.1140 1.1161 1.1205 1.1236 1.1284 1.1702 1.1783 1.1844 1.1868 1.1921 1.1958 1.1991 1.2062 1.2449 1.2496 1.2543 1.2785 1.3890 1.3956 1.3977 1.4436 1.4466 1.4490 1.5665 2.0810 2.1354 2.1604 2.1643 2.1746 2.3711 2.3869 2.4187 2.4668 2.9369 3.5040 3.6494 3.6784 4.0377 4.1863 4.2441 4.2934 4.2966 4.3078 4.3155 4.4268 4.4324 4.4442 4.5993 4.6443 4.9769 5.3669 5.9873 6.1871 6.2398 6.2520 6.2998 6.5134 6.5858 6.6355 6.6527 6.7543 6.8120 6.8233 6.8611 6.9099 6.9112 7.0017 7.1791 7.1996 7.4194 7.4612 7.5436 7.5822 7.7361 7.7575 7.7663 7.8587 7.8809 8.0057 8.0589 8.1678 8.2291 8.3491 8.4149 8.4764 8.5695 8.6837 8.7142 8.7488 8.7869 8.8826 -15.4111 -12.9895 -11.7786 -9.0684 -6.8361 -6.3752 -5.8843 -5.5314 -5.3460 -5.0844 -4.9751 -4.7140 -4.6884 -4.2340 -4.1991 -3.7292 -3.6146 -3.5285 -3.4372 -3.4219 -3.2980 -3.2732 -3.0778 -2.9524 -2.8994 -2.8763 -2.8317 -2.8131 -2.7323 -2.6890 -2.6702 -2.6408 -2.6251 -2.5671 -2.5250 -2.3633 -2.3205 -2.2998 -2.2637 -2.2154 -2.2065 -2.1819 -2.1783 -2.1696 -2.1596 -2.1483 -2.1116 -2.1013 -2.0903 -2.0206 -1.9991 -1.9796 -1.9591 -1.9499 -1.9252 -1.9189 -1.8986 -1.8872 -1.8781 -1.8663 -1.8484 -1.6918 -1.6325 -1.6114 -1.6041 -1.5860 -1.5824 -1.5733 -1.5698 -1.5670 -1.5462 -1.5289 -1.5146 -1.5067 -1.3733 -1.3689 -1.3361 -1.3231 -1.3170 -1.2868 -1.2763 -1.2286 -1.1897 -1.1832 -1.1514 -1.1471 -1.1388 -1.1258 -1.0989 -1.0900 -1.0040 -0.9670 -0.9436 -0.9261 -0.9159 -0.8992 -0.8892 -0.8736 -0.8667 -0.8532 -0.8467 -0.8300 -0.8185 -0.8078 -0.7362 -0.7096 -0.6809 -0.6615 -0.6490 -0.6281 -0.6160 -0.6062 -0.5948 -0.5919 -0.5748 -0.5694 -0.5583 -0.5511 -0.5354 -0.5294 -0.5142 -0.4935 -0.4865 -0.4817 -0.4637 -0.4507 -0.4418 -0.4287 -0.4201 -0.4066 -0.4026 -0.3949 -0.3814 -0.3765 -0.3669 -0.3565 -0.3483 -0.3435 -0.3326 -0.2973 -0.2867 -0.2717 -0.2634 -0.2498 -0.2463 -0.2315 -0.2160 -0.2119 -0.2023 -0.1966 -0.1898 -0.1731 -0.1598 -0.1524 -0.1273 -0.1128 -0.0912 -0.0857 -0.0799 -0.0704 -0.0665 -0.0629 -0.0457 0.0132 0.0317 0.1249 0.1347 0.1583 0.1730 0.1769 0.1923 0.2114 0.2162 0.2207 0.2336 0.2414 0.2559 0.2623 0.2712 0.2756 0.2901 0.3097 0.3129 0.3837 0.4078 0.4332 0.4441 0.4542 0.4605 0.4898 0.5149 0.5287 0.5361 0.5418 0.5537 0.5775 0.5939 0.6138 0.6255 0.6278 0.6355 0.6481 0.6510 0.6628 0.6759 0.6794 0.6875 0.6995 0.7234 0.7377 0.7473 0.7569 0.7635 0.7818 0.7889 0.7938 0.8052 0.8161 0.8217 0.8302 0.8403 0.8582 0.8847 0.9245 0.9567 0.9883 0.9936 1.0046 1.0105 1.0217 1.0293 1.0391 1.0432 1.0503 1.0551 1.0599 1.0690 1.0761 1.0872 1.0940 1.1006 1.1123 1.1248 1.1304 1.1330 1.1417 1.1464 1.1560 1.1643 1.1682 1.1767 1.1800 1.1902 1.1926 1.2060 1.2120 1.2262 1.2390 1.2642 1.2771 1.2923 1.3016 1.4299 1.4365 1.4919 1.6064 1.6336 1.8040 1.8173 1.8350 1.9174 2.0806 2.1979 2.3776 2.4448 2.5062 2.8348 2.9092 2.9834 3.2355 3.3913 3.5921 3.7276 3.7507 3.9324 3.9739 4.0923 4.2405 4.5463 4.6492 4.7890 4.9159 4.9719 5.0767 5.0973 5.2137 5.4207 5.4884 5.6114 5.7099 5.8182 5.8820 5.9748 6.0168 6.1869 6.2802 6.4319 6.5162 6.6013 6.7489 7.0657 7.3134 7.4099 7.5624 7.6662 7.7133 7.8471 7.8949 8.0422 8.1077 8.2088 8.2385 8.2717 8.3610 8.4094 8.4482 8.5664 8.6098 8.7695 8.8034 8.8922 8.9531 8.9848 9.1170 9.1629 9.2139 -15.4111 -12.9895 -11.7789 -9.0675 -6.8347 -6.3757 -5.8816 -5.5335 -5.3583 -5.0899 -4.9716 -4.7145 -4.6713 -4.2447 -4.1978 -3.7586 -3.5512 -3.5323 -3.4420 -3.4119 -3.2890 -3.2709 -3.0899 -3.0046 -2.9024 -2.8753 -2.8381 -2.8124 -2.7361 -2.6825 -2.6734 -2.6517 -2.6060 -2.5380 -2.5153 -2.3538 -2.3463 -2.3029 -2.2504 -2.2251 -2.1918 -2.1784 -2.1758 -2.1736 -2.1593 -2.1485 -2.1321 -2.1042 -2.0878 -2.0274 -1.9875 -1.9812 -1.9719 -1.9406 -1.9216 -1.9145 -1.8996 -1.8863 -1.8796 -1.8720 -1.8577 -1.6861 -1.6336 -1.6137 -1.6061 -1.5858 -1.5783 -1.5740 -1.5717 -1.5601 -1.5539 -1.5348 -1.5136 -1.4869 -1.3837 -1.3730 -1.3484 -1.3251 -1.3151 -1.2867 -1.2587 -1.2246 -1.1880 -1.1795 -1.1549 -1.1459 -1.1329 -1.1207 -1.0959 -1.0947 -1.0115 -0.9686 -0.9440 -0.9244 -0.9162 -0.8994 -0.8857 -0.8708 -0.8690 -0.8564 -0.8382 -0.8300 -0.8224 -0.8107 -0.7323 -0.7069 -0.6794 -0.6623 -0.6381 -0.6313 -0.6194 -0.6084 -0.6020 -0.5919 -0.5766 -0.5709 -0.5624 -0.5449 -0.5287 -0.5203 -0.5137 -0.4890 -0.4844 -0.4814 -0.4684 -0.4612 -0.4450 -0.4287 -0.4167 -0.4121 -0.4024 -0.3949 -0.3806 -0.3779 -0.3663 -0.3575 -0.3524 -0.3411 -0.3350 -0.2965 -0.2812 -0.2701 -0.2599 -0.2533 -0.2355 -0.2304 -0.2229 -0.2167 -0.2096 -0.1964 -0.1901 -0.1778 -0.1660 -0.1508 -0.1215 -0.1130 -0.1110 -0.0828 -0.0796 -0.0749 -0.0665 -0.0638 -0.0479 0.0104 0.0188 0.1139 0.1329 0.1675 0.1754 0.1902 0.1953 0.2109 0.2127 0.2260 0.2283 0.2390 0.2616 0.2672 0.2704 0.2805 0.2949 0.3084 0.3192 0.3862 0.4073 0.4360 0.4496 0.4549 0.4723 0.4920 0.5051 0.5201 0.5299 0.5472 0.5520 0.5724 0.5943 0.6127 0.6187 0.6256 0.6369 0.6539 0.6569 0.6600 0.6745 0.6777 0.6856 0.7002 0.7260 0.7417 0.7456 0.7574 0.7603 0.7755 0.7914 0.7954 0.8019 0.8153 0.8190 0.8361 0.8453 0.8608 0.8852 0.9083 0.9608 0.9826 1.0012 1.0076 1.0235 1.0256 1.0354 1.0374 1.0435 1.0471 1.0531 1.0580 1.0682 1.0734 1.0884 1.0905 1.1010 1.1125 1.1177 1.1263 1.1370 1.1400 1.1463 1.1556 1.1629 1.1693 1.1721 1.1785 1.1877 1.1938 1.2061 1.2105 1.2248 1.2349 1.2547 1.2856 1.2996 1.3150 1.4323 1.4445 1.5277 1.6006 1.6361 1.7497 1.8063 1.8400 1.9157 2.0747 2.1973 2.4107 2.4736 2.5219 2.8104 2.9338 3.0854 3.2154 3.3194 3.6120 3.6846 3.7424 3.8874 3.9795 4.0507 4.2322 4.5270 4.6543 4.7698 4.9082 4.9627 5.0318 5.1713 5.3108 5.3549 5.5515 5.6278 5.6800 5.7749 5.8360 5.9439 6.0513 6.1261 6.2732 6.3277 6.5848 6.6893 7.0749 7.1410 7.2244 7.3950 7.6284 7.7057 7.8123 7.8332 7.9330 8.0110 8.0494 8.1146 8.2015 8.2688 8.3527 8.4045 8.4572 8.5241 8.5808 8.6266 8.7831 8.8605 8.9350 8.9995 9.0528 9.0833 9.1554 -15.4111 -12.9895 -11.7787 -9.0682 -6.8362 -6.3750 -5.8831 -5.5321 -5.3457 -5.0846 -4.9748 -4.7140 -4.6885 -4.2316 -4.2024 -3.7334 -3.6077 -3.5261 -3.4382 -3.4225 -3.2945 -3.2778 -3.0804 -2.9574 -2.8993 -2.8780 -2.8337 -2.8108 -2.7319 -2.6875 -2.6716 -2.6386 -2.6238 -2.5636 -2.5248 -2.3627 -2.3212 -2.3051 -2.2633 -2.2149 -2.2061 -2.1818 -2.1779 -2.1696 -2.1590 -2.1482 -2.1109 -2.1017 -2.0882 -2.0195 -1.9989 -1.9809 -1.9601 -1.9512 -1.9251 -1.9178 -1.8995 -1.8874 -1.8786 -1.8673 -1.8465 -1.6926 -1.6328 -1.6103 -1.6056 -1.5865 -1.5822 -1.5735 -1.5701 -1.5656 -1.5470 -1.5286 -1.5149 -1.5066 -1.3733 -1.3685 -1.3355 -1.3233 -1.3166 -1.2863 -1.2764 -1.2288 -1.1917 -1.1813 -1.1523 -1.1468 -1.1383 -1.1251 -1.0982 -1.0901 -1.0038 -0.9674 -0.9437 -0.9249 -0.9161 -0.8992 -0.8878 -0.8741 -0.8669 -0.8540 -0.8459 -0.8299 -0.8189 -0.8090 -0.7344 -0.7095 -0.6814 -0.6603 -0.6495 -0.6308 -0.6165 -0.6067 -0.5937 -0.5913 -0.5756 -0.5688 -0.5587 -0.5510 -0.5372 -0.5296 -0.5143 -0.4936 -0.4865 -0.4812 -0.4650 -0.4506 -0.4414 -0.4294 -0.4199 -0.4065 -0.4019 -0.3956 -0.3810 -0.3757 -0.3673 -0.3555 -0.3486 -0.3431 -0.3318 -0.2980 -0.2863 -0.2726 -0.2626 -0.2497 -0.2466 -0.2305 -0.2139 -0.2103 -0.2023 -0.1963 -0.1914 -0.1733 -0.1622 -0.1518 -0.1266 -0.1128 -0.0902 -0.0863 -0.0802 -0.0692 -0.0675 -0.0633 -0.0469 0.0134 0.0318 0.1238 0.1339 0.1598 0.1716 0.1778 0.1914 0.2117 0.2152 0.2217 0.2326 0.2404 0.2569 0.2630 0.2728 0.2753 0.2891 0.3102 0.3119 0.3831 0.4071 0.4331 0.4437 0.4554 0.4615 0.4904 0.5153 0.5283 0.5358 0.5409 0.5538 0.5766 0.5934 0.6140 0.6254 0.6288 0.6356 0.6472 0.6520 0.6625 0.6761 0.6794 0.6877 0.7002 0.7223 0.7368 0.7467 0.7573 0.7652 0.7822 0.7887 0.7948 0.8047 0.8150 0.8229 0.8308 0.8386 0.8580 0.8845 0.9251 0.9558 0.9873 0.9949 1.0025 1.0116 1.0208 1.0302 1.0395 1.0446 1.0505 1.0548 1.0600 1.0690 1.0771 1.0866 1.0935 1.1004 1.1105 1.1251 1.1312 1.1329 1.1419 1.1462 1.1585 1.1637 1.1694 1.1756 1.1807 1.1892 1.1930 1.2051 1.2133 1.2214 1.2415 1.2679 1.2741 1.2911 1.3024 1.4315 1.4372 1.4971 1.6060 1.6327 1.8033 1.8159 1.8299 1.9157 2.0804 2.1999 2.3787 2.4449 2.5043 2.8323 2.9125 2.9922 3.2362 3.3899 3.5907 3.7266 3.7470 3.9227 3.9741 4.0892 4.2475 4.5549 4.6551 4.7918 4.9070 4.9657 5.0769 5.0997 5.2219 5.4279 5.4934 5.5940 5.7154 5.7970 5.8849 5.9783 6.0197 6.1786 6.2620 6.4232 6.5493 6.6273 6.7665 7.0695 7.3402 7.3996 7.5868 7.6278 7.7650 7.8282 7.9276 8.0352 8.0985 8.1812 8.2349 8.3127 8.3448 8.4148 8.4658 8.5528 8.5856 8.7419 8.7829 8.8865 8.9539 8.9955 9.0396 9.1445 9.3033 -15.4111 -12.9895 -11.7789 -9.0680 -6.8109 -5.9186 -5.8298 -5.8069 -5.7579 -5.3234 -5.0741 -4.5146 -4.5121 -4.3632 -4.2195 -3.7132 -3.6828 -3.6468 -3.5791 -3.2995 -3.1256 -3.0912 -2.9615 -2.9565 -2.9313 -2.9220 -2.7306 -2.6958 -2.5298 -2.5265 -2.5151 -2.5110 -2.5078 -2.4825 -2.4586 -2.4457 -2.4085 -2.3711 -2.3687 -2.3523 -2.3498 -2.3409 -2.3293 -2.2754 -2.2144 -2.2097 -2.0451 -2.0380 -2.0328 -1.9970 -1.9949 -1.9868 -1.9789 -1.9713 -1.9694 -1.9678 -1.9647 -1.9586 -1.9572 -1.9299 -1.8474 -1.7495 -1.7432 -1.7299 -1.6241 -1.6201 -1.6129 -1.5992 -1.5786 -1.5630 -1.4495 -1.4421 -1.4389 -1.4366 -1.4269 -1.4203 -1.3947 -1.3927 -1.3763 -1.1985 -1.1874 -1.1766 -1.1345 -1.1332 -1.1303 -1.1232 -1.1212 -1.0950 -1.0269 -1.0168 -1.0145 -0.9367 -0.9305 -0.9194 -0.8818 -0.8745 -0.8676 -0.8408 -0.8323 -0.8306 -0.8222 -0.8216 -0.8066 -0.7646 -0.7600 -0.7548 -0.7078 -0.6975 -0.6935 -0.6863 -0.6746 -0.6646 -0.5800 -0.5775 -0.5590 -0.5064 -0.4972 -0.4902 -0.4688 -0.4667 -0.4614 -0.4519 -0.4491 -0.4428 -0.3999 -0.3979 -0.3911 -0.3885 -0.3844 -0.3835 -0.3773 -0.3722 -0.3623 -0.3575 -0.3539 -0.3445 -0.2635 -0.2492 -0.2475 -0.2411 -0.2393 -0.2346 -0.2299 -0.2249 -0.2118 -0.1929 -0.1912 -0.1876 -0.1810 -0.1636 -0.1425 -0.0836 -0.0666 -0.0445 -0.0395 -0.0262 -0.0188 0.0014 0.0181 0.0204 0.0696 0.0739 0.0850 0.0860 0.0883 0.0965 0.0998 0.1025 0.1076 0.1097 0.1162 0.1247 0.1337 0.1377 0.1874 0.1920 0.2009 0.2201 0.2477 0.2518 0.2773 0.2787 0.2864 0.2902 0.2962 0.3040 0.3294 0.3557 0.3583 0.3968 0.4155 0.4203 0.4535 0.5125 0.5150 0.5890 0.6015 0.6236 0.6279 0.6305 0.6455 0.6490 0.6638 0.6791 0.6881 0.6913 0.6939 0.6952 0.7140 0.7152 0.7218 0.7250 0.7281 0.7314 0.7408 0.7691 0.8115 0.8178 0.8223 0.8260 0.8287 0.8343 0.8362 0.8491 0.8609 0.8963 0.9206 0.9304 0.9341 0.9614 0.9749 0.9894 0.9928 1.0003 1.0115 1.0224 1.0239 1.0344 1.0475 1.0526 1.0569 1.0595 1.0685 1.0779 1.0788 1.0993 1.1091 1.1762 1.1785 1.1840 1.1864 1.1910 1.1926 1.1962 1.2064 1.2090 1.2163 1.2271 1.2342 1.2377 1.2537 1.2664 1.2690 1.2705 1.2724 1.2759 1.4012 1.6385 2.3849 2.5033 2.5078 2.6254 2.7905 2.8197 2.8425 2.8452 2.8568 2.8630 2.8660 3.1208 3.3308 3.4335 3.4470 3.4616 3.4972 3.6016 4.0324 4.1108 4.2120 4.3984 4.6622 4.7466 4.8111 4.8260 4.8357 4.8394 5.1271 5.1776 5.4378 5.5227 5.5785 5.9554 6.3749 6.6371 6.6770 6.7467 6.7530 6.7670 6.8482 6.8639 6.9824 7.2345 7.3201 7.3972 7.5635 7.7533 7.7924 7.9870 8.0104 8.2512 8.3448 8.4110 8.4902 8.5438 8.6047 8.6212 8.6553 8.6728 8.7108 8.7333 8.9298 8.9627 9.0433 9.1364 9.2544 9.3286</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 0.98347 0.93338 0.74880 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.97839 0.66714 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.98472 0.94148 0.81807 0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-15.3866 -12.9601 -11.7711 -9.0578 -6.9200 -6.6060 -5.8649 -5.4171 -5.1951 -5.0463 -4.2335 -4.1990 -4.1950 -4.1948 -4.1868 -4.1654 -4.1316 -3.7405 -3.4740 -3.3060 -3.1742 -3.1307 -3.0802 -3.0713 -3.0396 -3.0136 -2.8731 -2.6229 -2.5183 -2.3392 -2.3366 -2.3172 -2.2957 -2.2873 -2.2688 -1.8656 -1.8623 -1.8620 -1.8509 -1.7908 -1.7810 -1.7192 -1.6646 -1.6617 -1.6588 -1.6349 -1.5927 -1.5544 -1.5333 -1.5266 -1.3038 -1.2925 -1.2587 -1.2542 -1.2292 -1.2120 -1.2006 -1.1942 -1.1788 -1.1748 -1.1641 -1.1552 -1.1512 -1.1277 -1.1100 -1.1093 -1.0785 -1.0704 -1.0688 -0.8947 -0.8605 -0.8304 -0.8246 -0.8196 -0.8155 -0.8101 -0.7994 -0.6944 -0.6758 -0.6442 -0.6382 -0.6345 -0.6318 -0.6307 -0.6296 -0.6250 -0.6246 -0.6182 -0.6062 -0.6004 -0.5674 -0.4348 -0.4006 -0.3847 -0.3138 -0.3050 -0.2597 -0.2583 -0.2394 -0.2372 -0.2258 -0.2251 -0.2186 -0.2131 -0.2094 -0.1944 -0.1813 -0.1806 -0.1627 -0.1121 -0.0973 -0.0917 -0.0865 -0.0851 -0.0807 -0.0783 -0.0470 -0.0219 -0.0177 -0.0049 0.0388 0.0905 0.0935 0.1141 0.1157 0.1206 0.1233 0.1306 0.1384 0.1436 0.2077 0.2140 0.2238 0.2267 0.2340 0.2375 0.2403 0.2726 0.3143 0.3150 0.3262 0.3306 0.3536 0.3646 0.3667 0.4084 0.4228 0.4422 0.5111 0.5224 0.5265 0.5349 0.5421 0.5476 0.5513 0.5563 0.5854 0.5903 0.5913 0.5921 0.5941 0.6379 0.7265 0.7570 0.7692 0.8351 0.8401 0.8574 0.8829 0.8899 0.8951 0.8956 0.9009 0.9131 0.9453 0.9498 0.9597 0.9707 0.9753 0.9972 1.0045 1.0361 1.1247 1.1611 1.1649 1.1673 1.1855 1.1923 1.1971 1.2039 1.2052 1.2123 1.2186 1.2221 1.3632 1.3694 1.3992 1.4036 1.4148 1.4204 1.4264 1.4449 1.4787 1.5063 1.5240 1.5399 1.5475 1.5747 1.5843 1.5866 1.5977 1.6133 1.6383 1.6389 1.6399 1.6435 1.6486 1.6487 1.6514 1.7069 1.7195 1.7282 1.7342 1.7439 1.7559 1.7612 1.7804 1.7898 1.7932 1.8156 1.8200 1.8252 1.8374 1.8470 1.8531 1.8547 1.8559 1.8617 1.8650 1.8701 1.8789 1.8934 1.8978 1.8992 1.9035 1.9048 1.9087 1.9212 1.9290 1.9313 1.9361 1.9503 1.9576 1.9607 1.9839 1.9934 1.9944 1.9987 2.0017 2.0074 2.1069 2.1100 2.1130 2.2275 2.2433 2.2472 2.3054 2.3076 2.3107 2.3303 2.5916 2.6521 2.6561 2.7142 2.7241 2.7251 2.7370 2.9286 3.3219 3.7599 3.9133 3.9485 4.3388 4.4676 4.5322 4.5815 4.5827 4.5915 4.5962 4.6045 4.6087 4.6267 4.9003 5.1437 5.5441 6.0139 6.3119 6.4737 6.5034 6.5573 6.7509 6.7825 6.9055 6.9224 6.9208 7.0757 7.0870 7.1770 7.1872 7.4297 7.5023 7.6172 7.6839 7.7241 7.9401 7.9640 8.0319 8.0915 8.2270 8.2929 8.3307 8.3859 8.4684 8.4973 8.7528 8.8108 8.9399 9.0048 9.0168 9.0115 9.1365 9.2281 9.3718 9.5490 9.7172 9.8163 -15.3866 -12.9601 -11.7712 -9.0581 -6.8199 -6.3956 -5.8688 -5.5462 -5.3318 -5.0602 -4.9757 -4.7130 -4.6863 -4.2182 -4.1864 -3.6886 -3.5604 -3.4629 -3.3434 -3.3265 -3.2471 -3.2025 -3.0346 -2.7807 -2.6747 -2.5836 -2.5706 -2.5507 -2.4849 -2.4184 -2.4001 -2.2852 -2.2799 -2.1416 -2.1266 -2.0848 -2.0499 -1.9999 -1.8199 -1.7931 -1.7876 -1.7348 -1.7261 -1.7079 -1.6735 -1.6281 -1.6053 -1.5448 -1.5363 -1.5297 -1.5208 -1.4836 -1.4454 -1.4427 -1.4320 -1.3928 -1.3462 -1.3323 -1.2797 -1.2778 -1.2605 -1.2382 -1.0987 -1.0451 -1.0302 -1.0236 -1.0156 -1.0003 -0.9868 -0.9821 -0.9718 -0.9619 -0.8812 -0.8722 -0.8086 -0.7861 -0.7816 -0.7486 -0.7094 -0.6528 -0.6374 -0.5931 -0.5818 -0.5681 -0.5613 -0.5392 -0.5322 -0.4898 -0.4818 -0.4703 -0.4387 -0.4267 -0.4154 -0.3696 -0.2939 -0.2801 -0.2561 -0.2319 -0.2280 -0.2141 -0.2007 -0.1898 -0.1767 -0.1472 -0.1338 -0.0982 -0.0827 -0.0425 -0.0067 -0.0024 0.0167 0.0219 0.0329 0.0450 0.0514 0.0655 0.0781 0.0813 0.1014 0.1141 0.1351 0.1458 0.1570 0.1659 0.1799 0.2113 0.2262 0.2344 0.2426 0.2557 0.2660 0.2743 0.2804 0.2885 0.3009 0.3073 0.3127 0.3223 0.3335 0.3381 0.3429 0.3484 0.3685 0.3829 0.4052 0.4178 0.4257 0.4353 0.4473 0.4587 0.4734 0.4857 0.5026 0.5153 0.5183 0.5332 0.5371 0.5518 0.5562 0.5650 0.5869 0.6012 0.6339 0.6544 0.6653 0.7530 0.8021 0.8333 0.8492 0.8558 0.8717 0.8815 0.8876 0.8956 0.9109 0.9261 0.9409 0.9459 0.9574 0.9661 0.9786 1.0504 1.0625 1.0840 1.0939 1.1043 1.1108 1.1524 1.1669 1.1867 1.1992 1.2183 1.2367 1.2409 1.2497 1.2609 1.2748 1.2795 1.2901 1.3103 1.3174 1.3427 1.3472 1.3511 1.3768 1.3813 1.3897 1.4009 1.4212 1.4345 1.4536 1.4644 1.4810 1.4902 1.4998 1.5090 1.5173 1.5278 1.5483 1.5560 1.5627 1.5756 1.5956 1.6930 1.7196 1.7285 1.7504 1.7565 1.7649 1.7725 1.7934 1.8068 1.8170 1.8313 1.8368 1.8547 1.8629 1.8732 1.8773 1.8876 1.8968 1.9100 1.9211 1.9403 1.9518 1.9688 1.9731 1.9867 1.9896 1.9973 2.0044 2.0086 2.0134 2.0229 2.0363 2.0431 2.0517 2.1026 2.1101 2.1278 2.1413 2.1469 2.1611 2.1712 2.1861 2.2814 2.2889 2.3697 2.4098 2.4197 2.4933 2.6863 2.7586 2.8598 2.9044 3.0379 3.2399 3.2598 3.3483 3.5758 3.6991 3.8719 3.9678 4.0858 4.2507 4.3887 4.4367 4.5456 4.8200 4.9578 5.0762 5.2328 5.2962 5.3421 5.4469 5.6593 5.7554 5.8407 5.9244 6.0501 6.1134 6.2082 6.2666 6.4365 6.6449 6.8176 7.0572 7.2043 7.3708 7.5399 7.6384 7.7410 7.8928 8.0398 8.1037 8.2704 8.3204 8.3426 8.4495 8.5726 8.5949 8.6561 8.6982 8.7469 8.8700 8.9116 8.9649 9.0773 9.1596 9.2107 9.3357 9.4483 9.5733 9.6168 9.7376 10.1195 -15.3866 -12.9600 -11.7715 -9.0573 -6.8186 -6.3962 -5.8658 -5.5495 -5.3420 -5.0710 -4.9679 -4.7144 -4.6695 -4.2305 -4.1842 -3.7211 -3.4923 -3.4643 -3.3461 -3.3162 -3.2531 -3.1859 -3.0492 -2.8465 -2.6855 -2.5779 -2.5747 -2.5179 -2.5077 -2.4131 -2.3709 -2.2970 -2.2264 -2.1408 -2.1281 -2.1230 -2.0280 -2.0219 -1.8150 -1.7965 -1.7734 -1.7602 -1.7250 -1.7077 -1.6785 -1.6273 -1.5979 -1.5402 -1.5296 -1.5219 -1.5192 -1.4980 -1.4602 -1.4426 -1.4352 -1.3813 -1.3636 -1.3330 -1.2769 -1.2627 -1.2529 -1.2474 -1.1002 -1.0450 -1.0328 -1.0267 -1.0110 -0.9980 -0.9894 -0.9818 -0.9744 -0.9655 -0.8834 -0.8578 -0.8130 -0.7957 -0.7919 -0.7414 -0.7175 -0.6595 -0.6159 -0.5902 -0.5824 -0.5630 -0.5563 -0.5406 -0.5363 -0.4978 -0.4805 -0.4719 -0.4289 -0.4271 -0.4123 -0.3695 -0.2988 -0.2779 -0.2477 -0.2273 -0.2232 -0.2125 -0.2039 -0.1935 -0.1632 -0.1436 -0.1236 -0.1024 -0.0636 -0.0427 -0.0200 -0.0041 0.0087 0.0262 0.0337 0.0452 0.0509 0.0588 0.0734 0.0836 0.1057 0.1224 0.1335 0.1422 0.1494 0.1516 0.1836 0.2109 0.2166 0.2213 0.2529 0.2606 0.2628 0.2733 0.2820 0.2916 0.2946 0.3072 0.3170 0.3206 0.3303 0.3374 0.3424 0.3432 0.3678 0.3746 0.3986 0.4136 0.4204 0.4358 0.4451 0.4474 0.4708 0.4899 0.5052 0.5075 0.5264 0.5367 0.5421 0.5493 0.5542 0.5735 0.5825 0.5998 0.6383 0.6511 0.6661 0.7407 0.8050 0.8313 0.8531 0.8663 0.8755 0.8893 0.8942 0.8994 0.9157 0.9286 0.9376 0.9523 0.9621 0.9650 0.9811 1.0461 1.0551 1.0763 1.0895 1.1050 1.1342 1.1357 1.1517 1.1834 1.2006 1.2222 1.2398 1.2473 1.2517 1.2565 1.2687 1.2822 1.2981 1.3108 1.3307 1.3328 1.3447 1.3588 1.3639 1.3843 1.3934 1.4062 1.4256 1.4417 1.4462 1.4552 1.4766 1.4884 1.5061 1.5109 1.5192 1.5247 1.5454 1.5533 1.5703 1.5810 1.6073 1.6646 1.7231 1.7441 1.7510 1.7573 1.7702 1.7784 1.7884 1.8034 1.8200 1.8295 1.8363 1.8503 1.8595 1.8679 1.8770 1.8897 1.8973 1.9094 1.9201 1.9300 1.9540 1.9629 1.9726 1.9816 1.9930 1.9959 2.0039 2.0104 2.0192 2.0224 2.0281 2.0496 2.0673 2.0926 2.1093 2.1353 2.1465 2.1548 2.1650 2.1754 2.2031 2.2759 2.2928 2.3599 2.4061 2.4249 2.4497 2.6797 2.7711 2.8772 2.9346 3.0440 3.2188 3.2657 3.4695 3.5598 3.6454 3.8727 3.9461 4.0366 4.2104 4.3543 4.4284 4.5410 4.8304 4.9095 5.1112 5.2022 5.2806 5.3969 5.5584 5.6005 5.7824 5.8833 5.9089 5.9759 6.1405 6.1803 6.3085 6.4976 6.5537 6.8671 6.9370 7.1320 7.3711 7.6072 7.6822 7.8667 7.9680 8.0292 8.0813 8.2560 8.3555 8.4188 8.4534 8.5315 8.6117 8.6457 8.7040 8.7798 8.8461 8.9267 9.0099 9.1381 9.1910 9.2297 9.2991 9.4080 9.5339 9.5976 9.6981 10.1192 -15.3866 -12.9601 -11.7714 -9.0579 -6.8200 -6.3955 -5.8676 -5.5469 -5.3316 -5.0606 -4.9752 -4.7130 -4.6864 -4.2152 -4.1902 -3.6933 -3.5533 -3.4601 -3.3443 -3.3274 -3.2488 -3.2011 -3.0372 -2.7893 -2.6753 -2.5832 -2.5712 -2.5460 -2.4854 -2.4141 -2.3984 -2.2853 -2.2772 -2.1416 -2.1265 -2.0877 -2.0521 -2.0037 -1.8194 -1.7929 -1.7874 -1.7315 -1.7249 -1.7066 -1.6730 -1.6282 -1.6038 -1.5454 -1.5360 -1.5306 -1.5209 -1.4845 -1.4474 -1.4432 -1.4322 -1.3951 -1.3456 -1.3311 -1.2794 -1.2766 -1.2615 -1.2391 -1.0984 -1.0451 -1.0312 -1.0252 -1.0160 -0.9998 -0.9863 -0.9814 -0.9716 -0.9618 -0.8803 -0.8719 -0.8089 -0.7863 -0.7816 -0.7475 -0.7087 -0.6525 -0.6377 -0.5944 -0.5825 -0.5670 -0.5610 -0.5382 -0.5329 -0.4894 -0.4820 -0.4701 -0.4381 -0.4263 -0.4151 -0.3698 -0.2950 -0.2807 -0.2545 -0.2322 -0.2284 -0.2146 -0.2011 -0.1906 -0.1766 -0.1462 -0.1339 -0.0979 -0.0833 -0.0431 -0.0079 -0.0024 0.0179 0.0217 0.0337 0.0454 0.0526 0.0649 0.0788 0.0806 0.1006 0.1148 0.1346 0.1448 0.1564 0.1661 0.1790 0.2111 0.2253 0.2341 0.2421 0.2561 0.2666 0.2757 0.2802 0.2891 0.3008 0.3069 0.3133 0.3217 0.3342 0.3372 0.3425 0.3481 0.3686 0.3841 0.4067 0.4176 0.4270 0.4332 0.4462 0.4589 0.4752 0.4865 0.5030 0.5155 0.5187 0.5329 0.5365 0.5508 0.5565 0.5641 0.5854 0.6021 0.6335 0.6545 0.6649 0.7518 0.8023 0.8329 0.8487 0.8562 0.8711 0.8806 0.8894 0.8975 0.9103 0.9263 0.9400 0.9469 0.9581 0.9662 0.9784 1.0512 1.0621 1.0822 1.0946 1.1048 1.1109 1.1514 1.1659 1.1872 1.2002 1.2180 1.2367 1.2409 1.2509 1.2601 1.2736 1.2791 1.2906 1.3097 1.3180 1.3424 1.3479 1.3516 1.3772 1.3811 1.3897 1.4025 1.4209 1.4334 1.4539 1.4637 1.4812 1.4898 1.4987 1.5089 1.5174 1.5280 1.5484 1.5570 1.5613 1.5754 1.5964 1.6931 1.7204 1.7272 1.7510 1.7555 1.7647 1.7736 1.7931 1.8056 1.8173 1.8313 1.8361 1.8564 1.8629 1.8736 1.8782 1.8862 1.8969 1.9093 1.9227 1.9407 1.9523 1.9685 1.9742 1.9861 1.9887 1.9986 2.0041 2.0084 2.0126 2.0229 2.0327 2.0440 2.0548 2.1022 2.1096 2.1286 2.1398 2.1481 2.1634 2.1720 2.1879 2.2807 2.2890 2.3689 2.4091 2.4197 2.4872 2.6888 2.7583 2.8606 2.9030 3.0378 3.2392 3.2589 3.3598 3.5762 3.6974 3.8693 3.9690 4.0807 4.2397 4.3895 4.4349 4.5537 4.8280 4.9587 5.0794 5.2299 5.2996 5.3334 5.4507 5.6719 5.7571 5.8248 5.9219 6.0439 6.1289 6.2078 6.2711 6.4132 6.6291 6.8199 7.0424 7.1775 7.4363 7.5469 7.6752 7.8049 7.9162 8.0414 8.1324 8.2242 8.3093 8.3592 8.4475 8.5276 8.6002 8.6473 8.6914 8.7398 8.8566 8.9014 8.9873 9.0843 9.1611 9.2098 9.3307 9.4258 9.5316 9.6367 9.7206 9.9879 -15.3865 -12.9601 -11.7715 -9.0578 -6.7908 -5.9159 -5.8508 -5.8208 -5.7713 -5.3041 -5.0484 -4.5146 -4.5118 -4.3537 -4.2010 -3.6525 -3.5916 -3.5556 -3.5045 -3.2646 -3.0925 -2.9797 -2.8412 -2.7871 -2.7418 -2.7124 -2.5446 -2.4592 -2.1831 -2.1816 -2.1716 -2.1693 -2.1616 -2.1437 -2.0290 -2.0194 -1.9809 -1.9698 -1.9666 -1.9568 -1.9527 -1.9447 -1.9382 -1.9017 -1.8231 -1.8179 -1.5663 -1.5621 -1.5583 -1.5461 -1.5200 -1.4826 -1.4175 -1.4059 -1.3970 -1.3358 -1.3291 -1.3275 -1.3189 -1.3166 -1.2929 -1.1727 -1.1649 -1.1446 -1.0931 -1.0911 -1.0879 -1.0845 -1.0447 -1.0386 -0.8482 -0.8335 -0.8230 -0.8167 -0.8112 -0.8079 -0.8061 -0.7920 -0.7848 -0.6237 -0.6210 -0.6113 -0.6064 -0.6021 -0.5910 -0.5386 -0.5290 -0.5199 -0.4245 -0.4171 -0.4012 -0.3343 -0.3049 -0.3021 -0.2710 -0.2644 -0.2552 -0.2023 -0.1877 -0.1814 -0.1720 -0.1686 -0.1550 -0.1269 -0.1132 -0.1059 -0.0844 -0.0590 -0.0577 -0.0547 -0.0353 -0.0286 0.0849 0.0895 0.0983 0.1080 0.1241 0.1523 0.1832 0.1936 0.2191 0.2202 0.2232 0.2325 0.2348 0.2360 0.2409 0.2456 0.2561 0.2640 0.3455 0.3469 0.3541 0.3562 0.3654 0.3767 0.3865 0.3954 0.3962 0.4002 0.4136 0.4281 0.4403 0.4462 0.4524 0.4627 0.4687 0.4870 0.4883 0.4932 0.5135 0.5274 0.5463 0.5537 0.5620 0.5736 0.5985 0.6168 0.6253 0.6475 0.6746 0.6916 0.7000 0.7031 0.7055 0.7075 0.7148 0.7161 0.7245 0.7531 0.7601 0.8109 0.8276 0.8332 0.8411 0.8505 0.8589 0.8627 0.8725 0.8887 0.8987 0.9014 0.9178 0.9246 0.9318 0.9407 0.9458 0.9585 0.9589 1.0988 1.1212 1.1308 1.1360 1.1926 1.1979 1.2473 1.3006 1.3161 1.3325 1.3463 1.3482 1.3512 1.3592 1.3749 1.3922 1.3974 1.4058 1.4203 1.4695 1.4798 1.4924 1.5021 1.5050 1.5119 1.5241 1.5390 1.5498 1.5593 1.5722 1.5770 1.5863 1.5919 1.5969 1.6031 1.6074 1.6141 1.6425 1.6563 1.6940 1.7096 1.7260 1.7276 1.7412 1.7512 1.7692 1.7769 1.7854 1.7900 1.8368 1.8390 1.8442 1.8482 1.8537 1.8579 1.8739 1.8746 1.8760 1.8781 1.9581 1.9952 1.9971 2.0108 2.0139 2.0198 2.0215 2.0263 2.0280 2.0572 2.0646 2.0666 2.0835 2.1417 2.1434 2.1505 2.1556 2.1577 2.1796 2.2781 2.8201 2.9413 2.9493 3.0426 3.2047 3.3374 3.3710 3.3859 3.3933 3.4074 3.4107 3.5415 3.7512 3.8569 3.8636 3.8920 3.9212 3.9762 4.2872 4.3697 4.4890 4.6614 4.9131 5.0040 5.0656 5.0909 5.0972 5.1039 5.3716 5.5071 5.8473 6.2540 6.6158 6.8099 6.8555 6.9243 6.9452 7.0495 7.0662 7.1341 7.3612 7.4946 7.5306 7.6433 7.6576 7.7988 8.0305 8.1829 8.3605 8.3955 8.5805 8.6247 8.7718 8.8493 8.8812 8.9357 8.9819 9.0176 9.1027 9.2544 9.4062 9.4179 9.5784 9.6036 9.6817 9.7853 9.8266 10.0469</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 0.99999 0.99998 0.99941 0.99745 0.99584 0.94318 0.91534 0.87079 0.71134 0.54054 0.42605 0.39755 0.37572 0.27832 0.22812 0.16169 0.08054 0.01864 0.01103 0.00922 0.00520 0.00435 0.00252 0.00035 0.00008 0.00005 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99985 0.99575 0.97705 0.93515 0.80104 0.72040 0.39833 0.25965 0.12926 0.09283 0.03503 0.01234 0.00209 0.00035 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 0.99990 0.99957 0.99791 0.98461 0.91530 0.82376 0.72857 0.47939 0.31283 0.18860 0.09488 0.02820 0.01163 0.00227 0.00041 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99997 0.99982 0.99592 0.97998 0.93362 0.80087 0.73136 0.36727 0.25861 0.12455 0.08538 0.04044 0.01222 0.00230 0.00027 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.99967 0.99869 0.99738 0.72048 0.68498 0.59371 0.51793 0.41488 0.34091 0.12201 0.11514 0.10348 0.08676 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-0.020530 0.012208 0.236661 -0.004394 -0.005872 0.206138 0.009019 0.008720 0.206388 0.001727 0.007135 0.208201 0.005431 -0.001229 0.232004 -0.000341 0.003535 0.202806 -0.002452 0.010245 0.221539 0.007070 -0.017668 0.183309 0.005506 -0.012846 0.181121 0.002534 0.010201 0.218783 -0.025839 -0.016109 0.218590 0.000773 -0.001301 0.183525 0.025028 -0.024957 -0.198987 0.003644 0.002760 -0.214643 0.029256 -0.018229 -0.220148 0.025103 0.009025 -0.133370 -0.001641 0.000587 -0.124408 -0.043811 -0.043020 -0.185254 0.029477 0.023137 -0.221353 -0.008228 0.018782 -0.198668 0.023765 -0.009642 -0.146244 -0.038869 0.044425 -0.188467 0.000759 -0.019819 -0.214601 0.025500 0.027605 -0.197390 -0.011816 0.002062 0.008415 0.010756 0.003526 0.006726 0.014657 0.002945 0.002045 -0.002000 0.006507 0.001364 -0.000017 0.005686 -0.002719 -0.005153 -0.005081 -0.003480 0.007466 0.000413 0.002140 -0.004696 -0.011890 -0.003031 -0.009233 -0.008413 0.004799 0.002511 -0.003196 -0.006570 -0.004023 0.000300 -0.002214 -0.005635 0.008490 0.001726 0.003109 0.000178 0.014103 0.000208 0.000814 -0.003837 0.003026 -0.004281 0.005978 -0.001414 0.003150 0.005352 -0.000773 -0.014476 -0.027079 0.008938 -0.008550 0.005578 0.005850 -0.002326 -0.003618 -0.009228 0.006775 0.004898 -0.001859 0.007827 -0.013007 -0.006626 0.008746 -0.017992 0.008199 0.007768 -0.006291 0.005598 -0.005605 -0.013547 -0.019280 -0.011334 -0.001703 0.001654 0.002730 -0.019561 -0.000522 -0.004585 -0.034334 -0.003923 -0.003989 -0.031771 0.002592 -0.003118 -0.017966 -0.016020 0.010229 -0.006524 -0.004943 -0.001706 -0.010455 -0.005133 0.003211 0.013233 -0.019726 0.018595 0.000471 0.060388 -0.008112 -0.048217 -0.038543 -0.010740 0.000873 -0.012874 -0.000223 -0.059314 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">-313.21387381</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-313.15382104</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-313.18384743</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8492</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7109950E-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="0.72153983"
                        xFract="0.0006744"
                        y3="1.2396771"
                        yFract="0.16610272"
                        z3="4.02816433"
                        zFract="0.20140822"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.19200285"
                        xFract="0.33458512"
                        y3="7.46268525"
                        yFract="0.99991547"
                        z3="4.03193233"
                        zFract="0.20159662"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87852609"
                        xFract="0.1672814"
                        y3="2.48880546"
                        yFract="0.3334718"
                        z3="4.02406522"
                        zFract="0.20120326"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.04518362"
                        xFract="0.50202595"
                        y3="1.24495769"
                        yFract="0.16681026"
                        z3="4.0432196"
                        zFract="0.20216098"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18234125"
                        xFract="0.83231653"
                        y3="0.01649724"
                        yFract="0.00221044"
                        z3="4.0640152"
                        zFract="0.20320076"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.18633108"
                        xFract="0.66722809"
                        y3="2.48762218"
                        yFract="0.33331325"
                        z3="4.04637331"
                        zFract="0.20231867"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.8825919"
                        xFract="0.00097844"
                        y3="4.97819082"
                        yFract="0.6670213"
                        z3="4.03201"
                        zFract="0.2016005"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04655692"
                        xFract="0.33548714"
                        y3="3.73319979"
                        yFract="0.50020657"
                        z3="4.04332866"
                        zFract="0.20216643"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03592129"
                        xFract="0.16775836"
                        y3="6.21840415"
                        yFract="0.83319587"
                        z3="4.03223071"
                        zFract="0.20161154"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.18423234"
                        xFract="0.5011878"
                        y3="4.96240948"
                        yFract="0.66490678"
                        z3="4.06014662"
                        zFract="0.20300733"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.3393588"
                        xFract="0.83334845"
                        y3="3.73715808"
                        yFract="0.50073694"
                        z3="4.02768752"
                        zFract="0.20138438"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.34478804"
                        xFract="0.667444"
                        y3="6.22295653"
                        yFract="0.83380583"
                        z3="4.03203139"
                        zFract="0.20160157"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.34571965"
                        xFract="0.00501979"
                        y3="7.45207864"
                        yFract="0.9984943"
                        z3="6.03106466"
                        zFract="0.30155323"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.17437767"
                        xFract="0.16908231"
                        y3="1.24230315"
                        yFract="0.16645458"
                        z3="6.03149989"
                        zFract="0.30157499"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.27593529"
                        xFract="0.32938258"
                        y3="2.48956452"
                        yFract="0.33357351"
                        z3="5.99561795"
                        zFract="0.2997809"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.61895543"
                        xFract="0.5010357"
                        y3="7.44969309"
                        yFract="0.99817467"
                        z3="6.02708747"
                        zFract="0.30135437"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.48386554"
                        xFract="0.67250297"
                        y3="1.19218002"
                        yFract="0.15973865"
                        z3="6.12782349"
                        zFract="0.30639117"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.68804144"
                        xFract="0.84145358"
                        y3="2.48806102"
                        yFract="0.33337205"
                        z3="6.00071414"
                        zFract="0.30003571"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.17461023"
                        xFract="0.00201907"
                        y3="3.73639753"
                        yFract="0.50063503"
                        z3="6.03102667"
                        zFract="0.30155133"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.31140197"
                        xFract="0.16585158"
                        y3="4.99196179"
                        yFract="0.66886645"
                        z3="6.02609118"
                        zFract="0.30130456"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.47866855"
                        xFract="0.33346833"
                        y3="6.24382392"
                        yFract="0.83660183"
                        z3="6.0343136"
                        zFract="0.30171568"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.49316307"
                        xFract="0.49970436"
                        y3="3.78758511"
                        yFract="0.50749359"
                        z3="6.11774687"
                        zFract="0.30588734"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.65626169"
                        xFract="0.67013691"
                        y3="4.99019785"
                        yFract="0.66863011"
                        z3="6.02919707"
                        zFract="0.30145985"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.78836364"
                        xFract="0.83662456"
                        y3="6.19800676"
                        yFract="0.83046285"
                        z3="6.03571672"
                        zFract="0.30178584"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.53902626"
                        xFract="0.43248257"
                        y3="1.40631587"
                        yFract="0.18843043"
                        z3="10.8088956"
                        zFract="0.54044478"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.28395001"
                        xFract="0.64718826"
                        y3="1.22377949"
                        yFract="0.16397262"
                        z3="10.50357336"
                        zFract="0.52517867"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.10218931"
                        xFract="0.56101368"
                        y3="0.46320621"
                        yFract="0.0620644"
                        z3="9.39499085"
                        zFract="0.46974954"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.47125973"
                        xFract="0.31456432"
                        y3="4.78111395"
                        yFract="0.64061523"
                        z3="9.32430414"
                        zFract="0.46621521"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.51234448"
                        xFract="0.49666341"
                        y3="3.86619948"
                        yFract="0.51802703"
                        z3="10.45718457"
                        zFract="0.52285923"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.76385213"
                        xFract="0.2852621"
                        y3="3.99323145"
                        yFract="0.53504788"
                        z3="10.76887807"
                        zFract="0.5384439"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.33104295"
                        xFract="0.32219034"
                        y3="2.69236977"
                        yFract="0.36074712"
                        z3="8.60577015"
                        zFract="0.43028851"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.61689054"
                        xFract="0.71636169"
                        y3="2.4999739"
                        yFract="0.33496824"
                        z3="8.65910246"
                        zFract="0.43295512"/>
                  <atom elementType="C"
                        id="a57"
                        x3="5.30278068"
                        xFract="0.52503506"
                        y3="1.34768031"
                        yFract="0.18057393"
                        z3="10.01713731"
                        zFract="0.50085687"/>
                  <atom elementType="C"
                        id="a58"
                        x3="5.26966391"
                        xFract="0.43594089"
                        y3="2.62019636"
                        yFract="0.35107669"
                        z3="9.18522141"
                        zFract="0.45926107"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.52124027"
                        xFract="0.37967711"
                        y3="3.89576809"
                        yFract="0.52198889"
                        z3="9.97511692"
                        zFract="0.49875585"/>
                  <atom elementType="S"
                        id="a60"
                        x3="6.53143926"
                        xFract="0.59031863"
                        y3="2.5013156"
                        yFract="0.33514802"
                        z3="7.82259144"
                        zFract="0.39112957"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" 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 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a21" 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 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" 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 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" 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 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a33" 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="a27 a43" 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 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" 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 a46" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" 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 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" 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 a60" 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 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a60" 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 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 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>
