<?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">2022-04-02T07:49:42.000</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="9.32625348"
                        xFract="0.99824419"
                        y3="1.25312093"
                        yFract="0.16790404"
                        z3="4.0441028"
                        zFract="0.20220514"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18075337"
                        xFract="0.33323889"
                        y3="7.46329531"
                        yFract="0.99999721"
                        z3="4.0218322"
                        zFract="0.20109161"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87065828"
                        xFract="0.16639382"
                        y3="2.48842663"
                        yFract="0.33342104"
                        z3="4.0217124"
                        zFract="0.20108562"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.04874105"
                        xFract="0.50214944"
                        y3="1.24927598"
                        yFract="0.16738886"
                        z3="4.0714"
                        zFract="0.20357"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.16700261"
                        xFract="0.83001976"
                        y3="0.02421294"
                        yFract="0.00324426"
                        z3="4.069747"
                        zFract="0.20348735"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.18137395"
                        xFract="0.66740326"
                        y3="2.47642151"
                        yFract="0.33181249"
                        z3="4.0842982"
                        zFract="0.20421491"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="11.48970827"
                        xFract="0.99933429"
                        y3="4.98406304"
                        yFract="0.66780811"
                        z3="4.0308618"
                        zFract="0.20154309"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.02694053"
                        xFract="0.33324486"
                        y3="3.73269293"
                        yFract="0.50013866"
                        z3="4.0247526"
                        zFract="0.20123763"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.02685043"
                        xFract="0.16647447"
                        y3="6.22185716"
                        yFract="0.83365853"
                        z3="4.0251482"
                        zFract="0.20125741"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.18407225"
                        xFract="0.50051048"
                        y3="4.97224227"
                        yFract="0.66622426"
                        z3="4.0322124"
                        zFract="0.20161062"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.32617105"
                        xFract="0.83283384"
                        y3="3.72199762"
                        yFract="0.49870561"
                        z3="4.0564714"
                        zFract="0.20282357"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.34150254"
                        xFract="0.6671828"
                        y3="6.22116471"
                        yFract="0.83356575"
                        z3="4.027388"
                        zFract="0.2013694"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.31936062"
                        xFract="0.003541"
                        y3="7.42849685"
                        yFract="0.99533461"
                        z3="5.994529"
                        zFract="0.29972645"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.18239956"
                        xFract="0.1705419"
                        y3="1.2344107"
                        yFract="0.16539708"
                        z3="5.9982244"
                        zFract="0.29991122"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.28954581"
                        xFract="0.32946054"
                        y3="2.51197496"
                        yFract="0.33657625"
                        z3="6.0088178"
                        zFract="0.30044089"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.59980464"
                        xFract="0.49915044"
                        y3="7.44466351"
                        yFract="0.99750076"
                        z3="6.0110998"
                        zFract="0.30055499"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.44982918"
                        xFract="0.66611906"
                        y3="1.22851759"
                        yFract="0.16460747"
                        z3="6.253598"
                        zFract="0.3126799"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.63860491"
                        xFract="0.83374503"
                        y3="2.51749714"
                        yFract="0.33731616"
                        z3="6.1184384"
                        zFract="0.30592192"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.17462812"
                        xFract="0.00145615"
                        y3="3.74483097"
                        yFract="0.50176502"
                        z3="6.0211362"
                        zFract="0.30105681"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30537089"
                        xFract="0.16583598"
                        y3="4.98174844"
                        yFract="0.66749798"
                        z3="6.036236"
                        zFract="0.3018118"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46082462"
                        xFract="0.33257958"
                        y3="6.22618342"
                        yFract="0.8342382"
                        z3="6.0402666"
                        zFract="0.30201333"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.44044576"
                        xFract="0.49487015"
                        y3="3.76843453"
                        yFract="0.50492763"
                        z3="6.0065234"
                        zFract="0.30032617"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.61260407"
                        xFract="0.66461263"
                        y3="4.99703951"
                        yFract="0.66954681"
                        z3="6.0257774"
                        zFract="0.30128887"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.76613997"
                        xFract="0.83370425"
                        y3="6.20310468"
                        yFract="0.83114591"
                        z3="6.0327796"
                        zFract="0.30163898"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.03723168"
                        xFract="0.96275811"
                        y3="1.28220816"
                        yFract="0.1718014"
                        z3="8.0050362"
                        zFract="0.40025181"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.32231389"
                        xFract="0.89270224"
                        y3="2.82168325"
                        yFract="0.37807366"
                        z3="8.6476842"
                        zFract="0.43238421"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.2438187"
                        xFract="0.50739486"
                        y3="3.24091473"
                        yFract="0.43424594"
                        z3="10.3163596"
                        zFract="0.51581798"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.93679627"
                        xFract="0.66857919"
                        y3="3.76729868"
                        yFract="0.50477544"
                        z3="10.1280682"
                        zFract="0.50640341"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.5753006"
                        xFract="0.72888257"
                        y3="2.24104345"
                        yFract="0.30027449"
                        z3="10.9610144"
                        zFract="0.54805072"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.71329702"
                        xFract="0.51977728"
                        y3="0.40514559"
                        yFract="0.05428493"
                        z3="8.5272122"
                        zFract="0.42636061"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.46891312"
                        xFract="0.37410645"
                        y3="2.15623517"
                        yFract="0.28891114"
                        z3="8.706726"
                        zFract="0.4353363"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.31986861"
                        xFract="0.53495951"
                        y3="1.22913883"
                        yFract="0.16469071"
                        z3="10.0024584"
                        zFract="0.50012292"/>
                  <atom elementType="C"
                        id="a57"
                        x3="7.37974475"
                        xFract="0.71034972"
                        y3="2.17896381"
                        yFract="0.29195652"
                        z3="8.8143188"
                        zFract="0.44071594"/>
                  <atom elementType="C"
                        id="a58"
                        x3="7.26682512"
                        xFract="0.64932135"
                        y3="2.8943293"
                        yFract="0.38780741"
                        z3="10.1275358"
                        zFract="0.50637679"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.16886119"
                        xFract="0.51083871"
                        y3="1.32762863"
                        yFract="0.17788723"
                        z3="8.9153756"
                        zFract="0.44576878"/>
                  <atom elementType="N"
                        id="a60"
                        x3="6.42695772"
                        xFract="0.64184157"
                        y3="1.55128422"
                        yFract="0.20785455"
                        z3="8.1956918"
                        zFract="0.40978459"/>
                  <atom elementType="N"
                        id="a61"
                        x3="8.63781908"
                        xFract="0.8531682"
                        y3="2.22621354"
                        yFract="0.29828745"
                        z3="8.1798126"
                        zFract="0.40899063"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" 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 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a41" 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="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a61" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C3H8N2Ni48">
                  <atomArray count="3 8 2 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2881.3287000000023</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">510.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69 1.00 12.01 14.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 1.00 4.00 5.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 8 3 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-19.1515 -17.0804 -13.5149 -12.1786 -9.0230 -8.1431 -7.3673 -6.5794 -6.4642 -5.8707 -5.1976 -5.1158 -5.0309 -4.5830 -4.1256 -3.9773 -3.9682 -3.9679 -3.9528 -3.9327 -3.8057 -3.4290 -3.1922 -2.9299 -2.9210 -2.9198 -2.9139 -2.8396 -2.8056 -2.6935 -2.5626 -2.5590 -2.5226 -2.4458 -2.4389 -2.4349 -2.0572 -2.0527 -2.0295 -1.9809 -1.9136 -1.9018 -1.8951 -1.8820 -1.8801 -1.8766 -1.8619 -1.8464 -1.8365 -1.8304 -1.8022 -1.7309 -1.5893 -1.5825 -1.5536 -1.5489 -1.5134 -1.5116 -1.5036 -1.4977 -1.4932 -1.4743 -1.4652 -1.4564 -1.4148 -1.4094 -1.4056 -1.3889 -1.3762 -1.3008 -1.2998 -1.2626 -1.2582 -1.2574 -1.2511 -1.2450 -1.2433 -1.2126 -1.1793 -1.0698 -1.0611 -1.0588 -1.0557 -1.0526 -1.0492 -1.0456 -1.0257 -0.9392 -0.9266 -0.9120 -0.9083 -0.8834 -0.8724 -0.6714 -0.6546 -0.6495 -0.6472 -0.6420 -0.6347 -0.6342 -0.6212 -0.6066 -0.6005 -0.5851 -0.5816 -0.5745 -0.5671 -0.5628 -0.5506 -0.5184 -0.4882 -0.4772 -0.4747 -0.4736 -0.4699 -0.4667 -0.4647 -0.4639 -0.4379 -0.4244 -0.4194 -0.3994 -0.3860 -0.3430 -0.3389 -0.3152 -0.3144 -0.3088 -0.3026 -0.3006 -0.2910 -0.2877 -0.2763 -0.2426 -0.2343 -0.2239 -0.2006 -0.1913 -0.1185 -0.1173 -0.0674 -0.0617 -0.0573 -0.0271 -0.0222 -0.0087 -0.0029 0.0070 0.0098 0.0176 0.0258 0.0268 0.0589 0.0683 0.0713 0.0924 0.1066 0.1163 0.1809 0.1882 0.1933 0.2139 0.2257 0.2385 0.3688 0.3784 0.3855 0.3895 0.3924 0.3942 0.4015 0.4063 0.4080 0.4157 0.4276 0.4357 0.4472 0.4556 0.4569 0.4676 0.5557 0.5815 0.5924 0.5977 0.7229 0.7280 0.7320 0.7364 0.7370 0.7399 0.7491 0.7525 0.7766 0.7876 0.8023 0.8037 0.8981 0.9031 0.9796 0.9878 0.9929 1.0104 1.0235 1.0345 1.0424 1.0486 1.0531 1.0627 1.0632 1.0672 1.0726 1.0756 1.0781 1.0824 1.0917 1.0940 1.1292 1.1335 1.1543 1.1588 1.1621 1.1732 1.1873 1.2357 1.2473 1.2585 1.2616 1.2636 1.2688 1.2755 1.2812 1.2842 1.2884 1.2918 1.2977 1.3008 1.3040 1.3088 1.3120 1.3177 1.3234 1.3322 1.3343 1.3477 1.3499 1.3515 1.3539 1.3566 1.3616 1.3641 1.3704 1.3738 1.4144 1.4178 1.4256 1.4335 1.4353 1.4377 1.4404 1.4522 1.4819 1.4963 1.4974 1.4985 1.6434 1.6464 1.6493 1.6747 1.6803 1.6843 1.7468 2.2857 2.3838 2.3946 2.4095 2.4173 2.5976 2.6619 2.7008 2.7154 2.9438 3.5877 3.9066 3.9147 4.0003 4.1328 4.4460 4.4541 4.4875 4.5039 4.5529 4.5704 4.6115 4.6726 4.6798 4.6922 4.8178 5.1554 5.5370 6.0638 6.1231 6.2586 6.3358 6.3387 6.5506 6.6576 6.6897 6.7736 6.8394 6.8684 6.9013 6.9705 7.0603 7.1091 7.1507 7.1560 7.2137 7.3808 7.5822 7.7600 7.8196 7.8600 7.9207 7.9742 7.9809 7.9868 8.0569 8.1336 8.1819 8.1918 8.2853 8.4348 8.6224 8.7158 8.8321 8.8889 8.9658 8.9889 9.0038 9.1280 9.2507 9.2685 9.4351 9.5444 9.7358 9.8269 9.8652 9.8888 -19.1514 -17.0808 -13.5146 -12.1761 -9.0303 -8.1445 -7.3677 -6.5504 -6.1805 -5.8702 -5.2934 -5.1631 -5.0314 -4.8631 -4.5761 -4.4852 -4.4553 -4.0872 -3.8430 -3.3877 -3.2906 -3.2169 -3.1785 -3.1361 -2.9733 -2.6613 -2.6516 -2.6029 -2.5856 -2.5008 -2.4796 -2.4510 -2.4144 -2.4045 -2.3540 -2.2861 -2.1305 -2.0969 -2.0818 -2.0338 -2.0064 -1.9731 -1.9450 -1.9370 -1.9305 -1.9192 -1.9102 -1.9002 -1.8818 -1.8539 -1.8405 -1.7647 -1.7524 -1.7352 -1.7249 -1.7188 -1.6772 -1.6720 -1.6575 -1.6486 -1.6422 -1.6303 -1.6113 -1.4493 -1.3839 -1.3663 -1.3570 -1.3460 -1.3345 -1.3286 -1.3242 -1.3199 -1.3118 -1.2934 -1.2622 -1.2571 -1.1352 -1.1271 -1.0935 -1.0749 -1.0711 -1.0309 -1.0271 -0.9784 -0.9430 -0.9335 -0.9048 -0.8965 -0.8898 -0.8800 -0.8531 -0.8466 -0.7571 -0.7264 -0.6918 -0.6813 -0.6727 -0.6525 -0.6353 -0.6296 -0.6197 -0.6130 -0.5964 -0.5923 -0.5683 -0.5606 -0.4899 -0.4703 -0.4349 -0.4189 -0.3950 -0.3881 -0.3694 -0.3612 -0.3558 -0.3415 -0.3261 -0.3186 -0.3084 -0.3021 -0.2899 -0.2818 -0.2726 -0.2484 -0.2446 -0.2349 -0.2198 -0.2025 -0.1871 -0.1721 -0.1649 -0.1596 -0.1557 -0.1454 -0.1358 -0.1323 -0.1209 -0.1134 -0.1031 -0.0962 -0.0766 -0.0492 -0.0409 -0.0287 -0.0075 -0.0017 0.0052 0.0184 0.0255 0.0356 0.0402 0.0549 0.0607 0.0811 0.0907 0.0922 0.1088 0.1241 0.1502 0.1616 0.1675 0.1707 0.1807 0.1938 0.2215 0.2530 0.2686 0.3608 0.3791 0.4082 0.4192 0.4239 0.4356 0.4555 0.4597 0.4655 0.4779 0.4838 0.5024 0.5074 0.5101 0.5210 0.5370 0.5532 0.5609 0.6245 0.6459 0.6692 0.6912 0.7014 0.7084 0.7460 0.7650 0.7701 0.7789 0.7830 0.8031 0.8201 0.8476 0.8515 0.8618 0.8715 0.8782 0.8917 0.8968 0.9042 0.9165 0.9268 0.9304 0.9453 0.9644 0.9834 0.9893 1.0034 1.0057 1.0213 1.0320 1.0395 1.0467 1.0529 1.0683 1.0751 1.0896 1.1051 1.1181 1.1688 1.1767 1.2321 1.2373 1.2396 1.2538 1.2693 1.2739 1.2840 1.2870 1.2951 1.2998 1.3036 1.3126 1.3189 1.3275 1.3352 1.3430 1.3528 1.3647 1.3733 1.3781 1.3799 1.3892 1.4024 1.4057 1.4120 1.4198 1.4215 1.4322 1.4399 1.4463 1.4564 1.4679 1.4760 1.4868 1.5114 1.5274 1.5356 1.6800 1.6810 1.7109 1.8490 1.8597 2.0242 2.0636 2.0802 2.1171 2.3277 2.3881 2.6556 2.6711 2.7245 3.0303 3.1332 3.1774 3.3924 3.5941 3.6802 3.9619 3.9927 4.0946 4.1549 4.2355 4.2694 4.4459 4.4822 4.7565 5.0220 5.0705 5.1904 5.2541 5.3707 5.4611 5.5442 5.6807 5.7327 5.8194 5.8991 6.0862 6.1006 6.1579 6.2650 6.3082 6.4505 6.5417 6.6636 6.8584 6.9551 7.2177 7.3968 7.5376 7.6788 7.7782 7.8996 8.0237 8.1784 8.1965 8.2615 8.3435 8.4281 8.5205 8.6084 8.6341 8.6693 8.8074 8.8894 8.9632 9.0492 9.0714 9.1573 9.1906 9.2128 9.3773 9.4491 9.5234 9.5450 9.6525 9.6904 9.7680 9.8410 10.1132 10.5082 -19.1515 -17.0804 -13.5150 -12.1783 -9.0232 -8.1438 -7.3659 -6.5540 -6.1807 -5.8684 -5.2921 -5.1638 -5.0414 -4.8611 -4.5768 -4.4856 -4.4599 -4.0772 -3.8511 -3.3891 -3.2926 -3.2158 -3.1754 -3.1403 -2.9670 -2.6608 -2.6508 -2.6025 -2.5858 -2.4999 -2.4754 -2.4458 -2.4162 -2.4071 -2.3551 -2.2846 -2.1340 -2.1163 -2.0841 -2.0276 -2.0029 -1.9785 -1.9453 -1.9375 -1.9280 -1.9224 -1.9144 -1.8965 -1.8845 -1.8554 -1.8396 -1.7710 -1.7508 -1.7310 -1.7263 -1.7171 -1.6797 -1.6697 -1.6556 -1.6474 -1.6385 -1.6263 -1.6094 -1.4480 -1.3891 -1.3674 -1.3559 -1.3435 -1.3317 -1.3295 -1.3239 -1.3216 -1.3159 -1.2913 -1.2636 -1.2474 -1.1334 -1.1244 -1.0934 -1.0756 -1.0733 -1.0372 -1.0335 -0.9806 -0.9401 -0.9331 -0.9038 -0.8983 -0.8872 -0.8806 -0.8524 -0.8469 -0.7610 -0.7243 -0.6950 -0.6766 -0.6737 -0.6531 -0.6317 -0.6261 -0.6186 -0.6153 -0.5946 -0.5858 -0.5693 -0.5670 -0.4911 -0.4714 -0.4349 -0.4169 -0.3931 -0.3888 -0.3676 -0.3606 -0.3495 -0.3379 -0.3266 -0.3183 -0.3106 -0.3042 -0.2939 -0.2824 -0.2720 -0.2487 -0.2436 -0.2382 -0.2167 -0.2101 -0.1870 -0.1789 -0.1649 -0.1586 -0.1543 -0.1483 -0.1391 -0.1342 -0.1214 -0.1081 -0.1018 -0.0987 -0.0785 -0.0500 -0.0412 -0.0281 -0.0088 0.0005 0.0093 0.0202 0.0285 0.0322 0.0373 0.0486 0.0668 0.0767 0.0888 0.0969 0.1128 0.1242 0.1506 0.1568 0.1652 0.1746 0.1875 0.1962 0.2140 0.2575 0.2627 0.3569 0.3835 0.4103 0.4125 0.4285 0.4395 0.4560 0.4615 0.4679 0.4734 0.4858 0.5009 0.5052 0.5146 0.5220 0.5367 0.5519 0.5650 0.6253 0.6476 0.6715 0.6880 0.7019 0.7097 0.7403 0.7585 0.7700 0.7749 0.7890 0.8084 0.8186 0.8448 0.8548 0.8629 0.8716 0.8790 0.8886 0.8962 0.9000 0.9174 0.9219 0.9355 0.9481 0.9582 0.9767 0.9873 1.0029 1.0094 1.0200 1.0336 1.0374 1.0481 1.0606 1.0660 1.0803 1.0926 1.1073 1.1179 1.1678 1.1765 1.2302 1.2347 1.2449 1.2529 1.2656 1.2730 1.2829 1.2886 1.2935 1.2991 1.3040 1.3090 1.3204 1.3293 1.3348 1.3439 1.3558 1.3658 1.3728 1.3771 1.3837 1.3899 1.3961 1.4075 1.4125 1.4187 1.4225 1.4356 1.4390 1.4453 1.4533 1.4663 1.4719 1.4869 1.5121 1.5275 1.5396 1.6796 1.6819 1.7159 1.8577 1.8601 2.0224 2.0707 2.0837 2.1269 2.3268 2.3845 2.6636 2.6737 2.7126 3.0583 3.1335 3.1919 3.4473 3.5474 3.6615 3.9505 3.9806 4.0702 4.1371 4.2266 4.2985 4.4457 4.4880 4.8289 5.0419 5.0655 5.1863 5.2840 5.3670 5.4639 5.5077 5.6340 5.6870 5.7399 5.9204 6.0357 6.0880 6.1537 6.2389 6.2949 6.4292 6.6577 6.6941 6.8638 6.8828 7.2284 7.3719 7.5559 7.7057 7.8063 7.9947 8.0624 8.1519 8.2310 8.2854 8.3557 8.4384 8.5376 8.5969 8.6419 8.6750 8.7950 8.8488 8.9263 8.9915 9.0792 9.1663 9.1845 9.1987 9.3806 9.4646 9.5366 9.5560 9.6536 9.7003 9.7235 9.8458 9.9419 10.4497 -19.1514 -17.0808 -13.5147 -12.1758 -9.0305 -8.1449 -7.3678 -6.5505 -6.1813 -5.8695 -5.2907 -5.1614 -5.0299 -4.8587 -4.6047 -4.4739 -4.4420 -4.0979 -3.8385 -3.3359 -3.3102 -3.2372 -3.1751 -3.1562 -2.9786 -2.6628 -2.6468 -2.5980 -2.5851 -2.5002 -2.4724 -2.4457 -2.4188 -2.3969 -2.3659 -2.2838 -2.1266 -2.1155 -2.0850 -2.0265 -2.0069 -1.9746 -1.9468 -1.9353 -1.9323 -1.9239 -1.9129 -1.8956 -1.8842 -1.8545 -1.8271 -1.7820 -1.7438 -1.7359 -1.7268 -1.7203 -1.6793 -1.6722 -1.6548 -1.6482 -1.6354 -1.6266 -1.6084 -1.4473 -1.3928 -1.3756 -1.3525 -1.3419 -1.3327 -1.3284 -1.3212 -1.3165 -1.3082 -1.2912 -1.2693 -1.2606 -1.1377 -1.1139 -1.0986 -1.0749 -1.0721 -1.0349 -1.0236 -0.9802 -0.9557 -0.9272 -0.9031 -0.8971 -0.8912 -0.8742 -0.8522 -0.8438 -0.7590 -0.7262 -0.6956 -0.6771 -0.6739 -0.6497 -0.6398 -0.6257 -0.6155 -0.6065 -0.5957 -0.5912 -0.5751 -0.5633 -0.5026 -0.4655 -0.4330 -0.4145 -0.3928 -0.3862 -0.3738 -0.3636 -0.3536 -0.3353 -0.3262 -0.3224 -0.3064 -0.3059 -0.2974 -0.2791 -0.2702 -0.2507 -0.2460 -0.2395 -0.2225 -0.1955 -0.1891 -0.1789 -0.1668 -0.1575 -0.1483 -0.1446 -0.1366 -0.1322 -0.1232 -0.1138 -0.1023 -0.0974 -0.0765 -0.0411 -0.0352 -0.0334 -0.0184 0.0074 0.0100 0.0159 0.0267 0.0360 0.0391 0.0504 0.0720 0.0803 0.0907 0.0930 0.1213 0.1266 0.1559 0.1562 0.1622 0.1705 0.1789 0.1974 0.2202 0.2346 0.2646 0.3602 0.3781 0.4038 0.4219 0.4244 0.4408 0.4537 0.4625 0.4665 0.4752 0.4866 0.5001 0.5060 0.5160 0.5257 0.5345 0.5523 0.5587 0.6243 0.6532 0.6780 0.6921 0.7000 0.7100 0.7383 0.7652 0.7690 0.7791 0.7888 0.8037 0.8151 0.8432 0.8486 0.8543 0.8668 0.8773 0.8945 0.8986 0.9052 0.9180 0.9248 0.9323 0.9449 0.9667 0.9837 0.9941 1.0029 1.0079 1.0141 1.0237 1.0358 1.0458 1.0508 1.0638 1.0812 1.0990 1.1069 1.1205 1.1468 1.1907 1.2287 1.2404 1.2499 1.2591 1.2673 1.2727 1.2761 1.2848 1.2920 1.2969 1.3023 1.3121 1.3141 1.3295 1.3370 1.3455 1.3519 1.3624 1.3722 1.3820 1.3835 1.3875 1.3935 1.4037 1.4097 1.4177 1.4212 1.4312 1.4373 1.4515 1.4556 1.4602 1.4713 1.4910 1.5209 1.5278 1.5402 1.6778 1.6849 1.7347 1.8543 1.8706 1.9892 2.0412 2.0862 2.1022 2.3274 2.4150 2.6603 2.6762 2.7172 3.0721 3.1307 3.2592 3.3787 3.5260 3.6991 3.9383 3.9864 4.0172 4.1252 4.2282 4.3001 4.4675 4.5511 4.7822 5.0122 5.0891 5.1901 5.2724 5.3650 5.3924 5.5279 5.6933 5.7137 5.8065 5.9960 6.0270 6.0599 6.2001 6.2693 6.3288 6.4481 6.5344 6.6601 6.8420 6.8905 7.1816 7.3342 7.5880 7.6858 7.8231 7.9879 8.0220 8.1321 8.2352 8.2974 8.3816 8.4410 8.4849 8.5832 8.6172 8.7007 8.7609 8.8659 8.9544 9.0293 9.1020 9.1876 9.2073 9.2316 9.3334 9.3638 9.5371 9.6087 9.6467 9.6857 9.7141 9.8670 9.9923 10.4693 -19.1514 -17.0808 -13.5147 -12.1758 -9.0305 -8.1451 -7.3671 -6.5484 -5.8759 -5.5951 -5.5892 -5.5504 -5.1585 -5.0281 -4.6453 -4.3647 -4.2651 -4.1925 -3.8331 -3.4401 -3.4117 -3.3920 -3.1179 -2.7308 -2.7187 -2.7001 -2.6915 -2.6518 -2.5491 -2.2939 -2.2885 -2.2807 -2.2686 -2.2561 -2.2525 -2.2164 -2.2129 -2.1851 -2.1348 -2.1297 -2.1207 -2.1053 -2.0950 -2.0927 -2.0444 -2.0235 -2.0079 -1.8951 -1.8016 -1.7913 -1.7891 -1.7543 -1.7509 -1.7479 -1.7318 -1.7300 -1.7282 -1.7220 -1.7179 -1.7081 -1.7012 -1.6590 -1.6514 -1.5085 -1.4997 -1.4835 -1.3798 -1.3728 -1.3681 -1.3539 -1.3318 -1.3269 -1.2068 -1.2023 -1.1960 -1.1859 -1.1818 -1.1774 -1.1550 -1.1413 -1.1255 -0.9435 -0.9379 -0.9312 -0.8951 -0.8904 -0.8832 -0.8733 -0.8685 -0.8623 -0.7739 -0.7710 -0.7660 -0.6952 -0.6850 -0.6795 -0.6446 -0.6277 -0.6207 -0.5912 -0.5881 -0.5814 -0.5785 -0.5721 -0.5598 -0.5170 -0.5129 -0.5076 -0.4614 -0.4540 -0.4477 -0.4415 -0.4367 -0.4231 -0.3416 -0.3196 -0.3091 -0.2506 -0.2464 -0.2401 -0.2286 -0.2239 -0.2139 -0.2062 -0.2019 -0.1900 -0.1584 -0.1553 -0.1506 -0.1473 -0.1410 -0.1383 -0.1318 -0.1298 -0.1263 -0.1095 -0.0860 -0.0811 -0.0114 -0.0076 -0.0049 0.0015 0.0084 0.0138 0.0217 0.0256 0.0375 0.0478 0.0515 0.0571 0.0778 0.0883 0.1020 0.1928 0.2026 0.2096 0.2220 0.2238 0.2345 0.2498 0.2696 0.2741 0.3111 0.3189 0.3264 0.3303 0.3316 0.3347 0.3368 0.3412 0.3478 0.3581 0.3595 0.3684 0.4062 0.4221 0.4292 0.4398 0.4491 0.4543 0.4896 0.5004 0.5146 0.5216 0.5251 0.5335 0.5407 0.5487 0.5766 0.6113 0.6249 0.6413 0.6527 0.6629 0.6678 0.7509 0.7603 0.8147 0.8548 0.8618 0.8678 0.8749 0.8836 0.8974 0.9103 0.9223 0.9250 0.9287 0.9337 0.9401 0.9569 0.9623 0.9674 0.9701 0.9752 0.9811 0.9853 1.0137 1.0453 1.0557 1.0669 1.0705 1.0745 1.0760 1.0833 1.0960 1.1021 1.1147 1.1667 1.1763 1.1810 1.2081 1.2229 1.2297 1.2340 1.2392 1.2456 1.2558 1.2615 1.2773 1.2925 1.2984 1.3042 1.3059 1.3108 1.3142 1.3219 1.3247 1.3505 1.4083 1.4221 1.4261 1.4287 1.4322 1.4335 1.4377 1.4450 1.4539 1.4574 1.4729 1.4802 1.4839 1.4970 1.5121 1.5137 1.5152 1.5166 1.5188 1.5986 1.7490 2.6324 2.7039 2.7426 2.8276 2.9596 3.0844 3.0894 3.0985 3.0993 3.1044 3.1066 3.3223 3.5282 3.6864 3.6969 3.7107 3.7261 3.7334 3.9176 4.2152 4.2744 4.4031 4.8633 4.9577 5.0092 5.0264 5.0407 5.0475 5.0612 5.0819 5.0999 5.2028 5.3921 5.6770 6.0691 6.4380 6.5438 6.7131 6.8764 6.9244 6.9528 6.9729 7.0479 7.1029 7.1643 7.3160 7.5759 7.6535 7.6945 7.8239 8.0243 8.1126 8.2442 8.4078 8.4534 8.5493 8.6486 8.7516 8.8036 8.8294 8.8763 8.8978 8.9612 8.9788 9.0636 9.1296 9.2955 9.3848 9.4640 9.5373 9.5971 9.7319 9.7771 9.9107 9.9408 9.9975 10.1149 10.1931</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 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 1.00000 0.99918 0.90132 0.69410 0.10866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00000 0.99939 0.82970 0.63286 0.04523 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00000 1.00000 0.99044 0.58850 0.29794 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 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="1740">-19.1272 -17.0459 -13.5059 -12.1636 -9.0062 -8.1196 -7.3300 -6.5649 -6.4617 -5.8467 -5.1820 -5.0983 -5.0049 -4.5574 -4.0754 -3.9498 -3.9392 -3.9386 -3.9213 -3.8996 -3.7582 -3.3209 -3.0764 -2.8321 -2.8226 -2.8215 -2.8142 -2.7198 -2.5754 -2.3997 -2.0979 -2.0904 -2.0817 -2.0436 -2.0418 -2.0382 -1.8106 -1.6151 -1.6099 -1.6065 -1.5960 -1.5529 -1.5157 -1.4451 -1.4300 -1.4164 -1.4156 -1.4016 -1.3908 -1.2968 -1.2954 -1.2807 -1.0550 -1.0355 -1.0055 -0.9954 -0.9772 -0.9698 -0.9514 -0.9480 -0.9332 -0.9266 -0.9135 -0.8968 -0.8897 -0.8737 -0.8638 -0.8634 -0.8270 -0.8213 -0.8165 -0.6514 -0.6250 -0.5849 -0.5799 -0.5734 -0.5662 -0.5525 -0.5270 -0.4451 -0.4235 -0.3985 -0.3898 -0.3886 -0.3850 -0.3818 -0.3792 -0.3765 -0.3695 -0.3651 -0.3615 -0.3343 -0.3266 -0.1469 -0.1417 -0.1282 -0.0263 -0.0081 -0.0056 0.0065 0.0099 0.0136 0.0268 0.0330 0.0415 0.0482 0.0581 0.0590 0.0628 0.0731 0.1075 0.1211 0.1556 0.1570 0.1586 0.1616 0.1660 0.1806 0.1977 0.2264 0.2347 0.2377 0.3005 0.3411 0.3488 0.3577 0.3646 0.3697 0.3709 0.3788 0.3917 0.4284 0.4400 0.4562 0.4647 0.4698 0.4828 0.4872 0.5430 0.5472 0.5611 0.5618 0.5718 0.5775 0.6050 0.6078 0.6132 0.6352 0.6782 0.6840 0.7578 0.7663 0.7742 0.7853 0.7871 0.7913 0.8126 0.8167 0.8310 0.8328 0.8355 0.8424 0.8542 0.8694 0.9745 1.0006 1.0290 1.0767 1.0918 1.0976 1.1274 1.1333 1.1379 1.1428 1.1476 1.1594 1.1838 1.1941 1.2081 1.2163 1.2332 1.2446 1.2600 1.2698 1.3801 1.3982 1.4056 1.4148 1.4248 1.4296 1.4399 1.4446 1.4524 1.4571 1.4652 1.4666 1.5907 1.6104 1.6168 1.6497 1.6564 1.6681 1.6755 1.6957 1.7121 1.7618 1.7713 1.7930 1.8130 1.8212 1.8385 1.8441 1.8529 1.8639 1.8760 1.8786 1.8799 1.8849 1.8909 1.8939 1.9008 1.9483 1.9743 1.9820 1.9899 1.9949 2.0160 2.0218 2.0276 2.0344 2.0428 2.0560 2.0648 2.0661 2.0855 2.0884 2.0936 2.0961 2.1005 2.1023 2.1081 2.1107 2.1188 2.1273 2.1376 2.1395 2.1421 2.1442 2.1476 2.1497 2.1662 2.1726 2.1805 2.1955 2.2033 2.2104 2.2371 2.2376 2.2384 2.2403 2.2451 2.2792 2.3505 2.3513 2.3520 2.4824 2.4905 2.4961 2.5456 2.5486 2.5494 2.5986 2.8507 2.9157 2.9216 2.9494 2.9558 2.9716 2.9852 3.1757 3.3827 3.8037 4.1795 4.1849 4.2745 4.7637 4.7753 4.7920 4.8104 4.8352 4.8421 4.8432 4.8544 4.8630 4.8908 5.1342 5.4286 5.8120 6.3930 6.6405 6.6467 6.7391 6.7717 6.8927 7.1266 7.1490 7.1625 7.1836 7.3453 7.3828 7.4238 7.4365 7.4394 7.6432 7.7250 7.9073 8.0890 8.1166 8.2153 8.2166 8.2675 8.3882 8.5162 8.5573 8.5928 8.6824 8.7825 8.8351 8.9962 9.0859 9.2156 9.2356 9.2489 9.2802 9.2958 9.3204 9.4712 9.5075 9.5922 9.6991 9.8198 9.8464 9.8973 10.0683 10.0767 10.0871 10.1541 10.2905 -19.1272 -17.0463 -13.5055 -12.1613 -9.0131 -8.1208 -7.3303 -6.5231 -6.1898 -5.8460 -5.2954 -5.1376 -5.0047 -4.8550 -4.5534 -4.4686 -4.4382 -4.0547 -3.7914 -3.3150 -3.2175 -3.1101 -3.0661 -3.0239 -2.8311 -2.4442 -2.3353 -2.3269 -2.3168 -2.2534 -2.2264 -2.1725 -2.0473 -2.0349 -1.8963 -1.8774 -1.8585 -1.8481 -1.8140 -1.7198 -1.5689 -1.5436 -1.5374 -1.4979 -1.4812 -1.4675 -1.4221 -1.3801 -1.3490 -1.2989 -1.2876 -1.2793 -1.2683 -1.2504 -1.1986 -1.1949 -1.1931 -1.1421 -1.0984 -1.0928 -1.0329 -1.0258 -1.0039 -0.9926 -0.8449 -0.7922 -0.7795 -0.7739 -0.7618 -0.7384 -0.7364 -0.7316 -0.7273 -0.7195 -0.6231 -0.6180 -0.5611 -0.5407 -0.5265 -0.4946 -0.4578 -0.3934 -0.3844 -0.3351 -0.3239 -0.3166 -0.3053 -0.2911 -0.2832 -0.2390 -0.2294 -0.2179 -0.1791 -0.1728 -0.1656 -0.1262 -0.0349 -0.0262 0.0096 0.0184 0.0317 0.0416 0.0511 0.0630 0.0881 0.1105 0.1259 0.1442 0.1999 0.2098 0.2481 0.2678 0.2763 0.2826 0.2882 0.3005 0.3124 0.3213 0.3271 0.3369 0.3413 0.3763 0.3844 0.3937 0.4064 0.4136 0.4430 0.4694 0.4805 0.4909 0.4993 0.5128 0.5192 0.5258 0.5366 0.5431 0.5547 0.5627 0.5719 0.5773 0.5822 0.5860 0.5901 0.5956 0.6045 0.6268 0.6510 0.6669 0.6763 0.6846 0.6959 0.7077 0.7222 0.7338 0.7542 0.7689 0.7756 0.7806 0.7875 0.7979 0.8108 0.8206 0.8393 0.8536 0.8727 0.9003 0.9094 1.0053 1.0527 1.0824 1.0908 1.1017 1.1140 1.1247 1.1333 1.1466 1.1539 1.1725 1.1843 1.1932 1.2071 1.2120 1.2273 1.2825 1.3096 1.3274 1.3416 1.3518 1.3585 1.4042 1.4270 1.4469 1.4578 1.4705 1.4762 1.4828 1.4993 1.5061 1.5166 1.5237 1.5342 1.5552 1.5667 1.5836 1.5901 1.5969 1.6201 1.6277 1.6384 1.6563 1.6631 1.6793 1.6985 1.7081 1.7236 1.7319 1.7420 1.7546 1.7579 1.7699 1.7883 1.7974 1.8047 1.8211 1.8353 1.9133 1.9607 1.9738 1.9932 2.0026 2.0075 2.0160 2.0359 2.0428 2.0574 2.0763 2.0807 2.0945 2.1065 2.1138 2.1222 2.1263 2.1403 2.1536 2.1644 2.1796 2.2013 2.2069 2.2176 2.2241 2.2348 2.2426 2.2505 2.2549 2.2590 2.2656 2.2781 2.2879 2.3125 2.3428 2.3523 2.3779 2.3895 2.3943 2.4123 2.4151 2.4247 2.5238 2.5305 2.6081 2.6624 2.6740 2.7258 2.8974 3.0005 3.1273 3.1345 3.2844 3.4170 3.4880 3.5888 3.7062 3.8988 3.9683 4.2140 4.2986 4.3833 4.4985 4.6358 4.6995 4.8062 5.0526 5.3596 5.3927 5.5095 5.5768 5.7342 5.7708 5.9186 6.0152 6.0952 6.1585 6.3062 6.3894 6.5345 6.5922 6.7408 6.8391 6.9827 7.1038 7.3165 7.4408 7.6334 7.7340 7.8317 8.0361 8.1517 8.3560 8.4413 8.5373 8.6250 8.6810 8.7618 8.7793 8.8766 8.9243 8.9498 9.0144 9.0987 9.1988 9.3191 9.3995 9.4291 9.4892 9.5966 9.7149 9.7646 9.8868 9.9419 9.9929 10.2209 10.2954 10.4187 10.6336 10.6466 10.7776 10.8951 11.1196 -19.1273 -17.0459 -13.5059 -12.1634 -9.0063 -8.1202 -7.3284 -6.5270 -6.1898 -5.8448 -5.2942 -5.1383 -5.0152 -4.8520 -4.5533 -4.4689 -4.4433 -4.0435 -3.7996 -3.3156 -3.2213 -3.1093 -3.0627 -3.0279 -2.8261 -2.4427 -2.3274 -2.3241 -2.3162 -2.2504 -2.2282 -2.1720 -2.0475 -2.0376 -1.9207 -1.8908 -1.8744 -1.8375 -1.8064 -1.7052 -1.5691 -1.5420 -1.5360 -1.5046 -1.4815 -1.4683 -1.4205 -1.3782 -1.3534 -1.2983 -1.2840 -1.2771 -1.2691 -1.2453 -1.2062 -1.1950 -1.1912 -1.1376 -1.0967 -1.0930 -1.0334 -1.0248 -1.0033 -0.9906 -0.8454 -0.7948 -0.7789 -0.7723 -0.7617 -0.7384 -0.7356 -0.7316 -0.7282 -0.7207 -0.6220 -0.6184 -0.5601 -0.5378 -0.5278 -0.4953 -0.4581 -0.3993 -0.3880 -0.3331 -0.3283 -0.3124 -0.3032 -0.2892 -0.2836 -0.2440 -0.2277 -0.2205 -0.1768 -0.1715 -0.1623 -0.1238 -0.0382 -0.0256 0.0107 0.0229 0.0306 0.0417 0.0550 0.0635 0.0830 0.1057 0.1235 0.1443 0.2034 0.2143 0.2416 0.2630 0.2745 0.2864 0.2940 0.3027 0.3080 0.3192 0.3277 0.3409 0.3459 0.3754 0.3854 0.3952 0.4053 0.4132 0.4392 0.4725 0.4810 0.4845 0.4999 0.5093 0.5184 0.5233 0.5354 0.5383 0.5494 0.5640 0.5717 0.5768 0.5834 0.5864 0.5955 0.6015 0.6042 0.6301 0.6517 0.6689 0.6778 0.6884 0.6948 0.7066 0.7191 0.7319 0.7530 0.7682 0.7731 0.7796 0.7955 0.8007 0.8036 0.8273 0.8330 0.8566 0.8750 0.8962 0.9085 1.0026 1.0508 1.0786 1.0881 1.1079 1.1204 1.1257 1.1340 1.1445 1.1540 1.1765 1.1818 1.1940 1.2047 1.2130 1.2272 1.2825 1.3128 1.3307 1.3410 1.3533 1.3634 1.3931 1.4382 1.4451 1.4608 1.4664 1.4756 1.4847 1.4977 1.5088 1.5140 1.5200 1.5354 1.5527 1.5672 1.5794 1.5881 1.5977 1.6221 1.6317 1.6388 1.6571 1.6616 1.6781 1.6937 1.7097 1.7246 1.7334 1.7401 1.7543 1.7621 1.7731 1.7891 1.7995 1.8021 1.8209 1.8334 1.9129 1.9586 1.9716 1.9962 2.0006 2.0104 2.0167 2.0339 2.0461 2.0582 2.0750 2.0806 2.0948 2.1046 2.1144 2.1218 2.1287 2.1399 2.1567 2.1661 2.1706 2.1987 2.2096 2.2156 2.2238 2.2359 2.2427 2.2502 2.2530 2.2583 2.2666 2.2767 2.2882 2.3161 2.3423 2.3509 2.3806 2.3878 2.3980 2.4117 2.4154 2.4252 2.5290 2.5317 2.6083 2.6669 2.6759 2.7396 2.8924 3.0015 3.1324 3.1370 3.2634 3.4503 3.4909 3.5998 3.7387 3.8636 3.9585 4.2127 4.2671 4.3728 4.4717 4.6482 4.7097 4.8003 5.0960 5.3564 5.3971 5.5071 5.5743 5.7451 5.7749 5.9166 6.0080 6.0492 6.1666 6.2875 6.3345 6.5233 6.6509 6.7237 6.8850 7.0464 7.1297 7.2430 7.4136 7.6109 7.8134 7.9178 7.9707 8.0654 8.3076 8.4193 8.4899 8.6170 8.6797 8.7757 8.8085 8.8633 8.9121 8.9661 9.0195 9.0761 9.2204 9.2463 9.3889 9.4284 9.5270 9.6551 9.7175 9.8070 9.8599 9.9077 10.0861 10.2077 10.2920 10.4204 10.5551 10.6288 10.7685 10.8605 11.1241 -19.1272 -17.0463 -13.5056 -12.1610 -9.0133 -8.1212 -7.3304 -6.5233 -6.1904 -5.8456 -5.2929 -5.1363 -5.0038 -4.8506 -4.5819 -4.4584 -4.4235 -4.0658 -3.7864 -3.2657 -3.2330 -3.1276 -3.0646 -3.0450 -2.8392 -2.4400 -2.3288 -2.3241 -2.3013 -2.2634 -2.2195 -2.1709 -2.0496 -2.0270 -1.9279 -1.8908 -1.8739 -1.8514 -1.7942 -1.7044 -1.5701 -1.5412 -1.5201 -1.5056 -1.4886 -1.4685 -1.4234 -1.3749 -1.3566 -1.2965 -1.2819 -1.2780 -1.2691 -1.2513 -1.2093 -1.1952 -1.1884 -1.1389 -1.0990 -1.0900 -1.0346 -1.0156 -1.0052 -0.9961 -0.8480 -0.8039 -0.7838 -0.7708 -0.7568 -0.7395 -0.7350 -0.7302 -0.7221 -0.7153 -0.6330 -0.6126 -0.5614 -0.5425 -0.5198 -0.4893 -0.4599 -0.4007 -0.3733 -0.3485 -0.3307 -0.3100 -0.2971 -0.2890 -0.2808 -0.2404 -0.2258 -0.2186 -0.1809 -0.1674 -0.1633 -0.1277 -0.0400 -0.0232 0.0001 0.0259 0.0397 0.0447 0.0503 0.0607 0.0812 0.1088 0.1247 0.1459 0.1863 0.2080 0.2480 0.2636 0.2746 0.2846 0.2920 0.3037 0.3150 0.3173 0.3232 0.3406 0.3450 0.3678 0.3886 0.3952 0.4022 0.4209 0.4464 0.4744 0.4788 0.4883 0.5028 0.5082 0.5218 0.5274 0.5341 0.5393 0.5522 0.5623 0.5695 0.5767 0.5805 0.5844 0.5871 0.5946 0.6082 0.6244 0.6448 0.6735 0.6752 0.6878 0.6985 0.7098 0.7236 0.7413 0.7550 0.7630 0.7678 0.7786 0.7900 0.7975 0.8093 0.8319 0.8393 0.8477 0.8696 0.8996 0.9093 1.0087 1.0519 1.0727 1.0939 1.1117 1.1200 1.1259 1.1365 1.1441 1.1604 1.1715 1.1775 1.1954 1.2036 1.2085 1.2232 1.2759 1.3010 1.3316 1.3429 1.3517 1.3696 1.4081 1.4142 1.4455 1.4612 1.4683 1.4795 1.4912 1.4964 1.5078 1.5205 1.5229 1.5366 1.5538 1.5735 1.5809 1.5845 1.6043 1.6095 1.6329 1.6470 1.6528 1.6691 1.6829 1.6878 1.7002 1.7126 1.7333 1.7413 1.7509 1.7693 1.7740 1.7911 1.7960 1.8092 1.8217 1.8523 1.8875 1.9540 1.9889 1.9944 1.9970 2.0069 2.0184 2.0330 2.0408 2.0635 2.0735 2.0771 2.0970 2.0983 2.1099 2.1181 2.1348 2.1392 2.1512 2.1658 2.1846 2.1909 2.2004 2.2108 2.2260 2.2364 2.2457 2.2482 2.2566 2.2614 2.2647 2.2703 2.2940 2.3137 2.3429 2.3541 2.3845 2.3928 2.3978 2.4095 2.4134 2.4477 2.5271 2.5382 2.6025 2.6331 2.6804 2.6892 2.9128 3.0011 3.1289 3.1393 3.2814 3.4634 3.5069 3.6455 3.7373 3.8020 3.9968 4.1969 4.2460 4.3103 4.4724 4.6939 4.7199 4.8371 5.1015 5.3663 5.3928 5.5116 5.5929 5.6339 5.8153 5.8920 6.0248 6.0630 6.1942 6.3038 6.3696 6.5547 6.5852 6.7438 6.8708 6.9997 7.1271 7.3033 7.4394 7.5020 7.7415 7.8525 8.0661 8.1510 8.2475 8.4097 8.5568 8.6496 8.6852 8.7291 8.7818 8.8685 8.9112 8.9267 9.0467 9.1234 9.2218 9.2611 9.3802 9.4294 9.4922 9.5829 9.7297 9.8171 9.8790 9.9341 9.9626 10.1572 10.2403 10.4113 10.5395 10.6873 10.7990 10.8930 11.0876 -19.1272 -17.0464 -13.5056 -12.1611 -9.0133 -8.1213 -7.3297 -6.5207 -5.8523 -5.6028 -5.5957 -5.5535 -5.1322 -5.0018 -4.6207 -4.3450 -4.2532 -4.1763 -3.7660 -3.3348 -3.3071 -3.2867 -2.9943 -2.5998 -2.5784 -2.5002 -2.4701 -2.4334 -2.3475 -1.9461 -1.9348 -1.9289 -1.9175 -1.9037 -1.8999 -1.8188 -1.7796 -1.7653 -1.7359 -1.7244 -1.7172 -1.7057 -1.6929 -1.6915 -1.6862 -1.6424 -1.6162 -1.5748 -1.3197 -1.3140 -1.3045 -1.2884 -1.2714 -1.2600 -1.1712 -1.1593 -1.1554 -1.0905 -1.0855 -1.0770 -1.0671 -1.0625 -1.0418 -0.9164 -0.9045 -0.8953 -0.8469 -0.8398 -0.8350 -0.8196 -0.7997 -0.7949 -0.5800 -0.5762 -0.5732 -0.5656 -0.5612 -0.5591 -0.5492 -0.5377 -0.5305 -0.3714 -0.3674 -0.3621 -0.3571 -0.3516 -0.3438 -0.2818 -0.2738 -0.2669 -0.1669 -0.1629 -0.1577 -0.0623 -0.0598 -0.0574 -0.0282 -0.0151 -0.0096 0.0593 0.0651 0.0724 0.0781 0.0838 0.1002 0.1322 0.1422 0.1490 0.1831 0.1860 0.1919 0.1957 0.2029 0.2192 0.3357 0.3616 0.3691 0.3756 0.3956 0.4282 0.4516 0.4634 0.4685 0.4695 0.4774 0.4795 0.4858 0.4903 0.4939 0.4998 0.5085 0.5127 0.5929 0.5958 0.6061 0.6217 0.6259 0.6330 0.6370 0.6405 0.6458 0.6490 0.6582 0.6787 0.6879 0.6983 0.7014 0.7218 0.7300 0.7329 0.7355 0.7385 0.7524 0.8002 0.8083 0.8114 0.8297 0.8422 0.8552 0.8743 0.8948 0.9061 0.9369 0.9399 0.9445 0.9484 0.9540 0.9633 0.9684 0.9852 0.9891 1.0004 1.0059 1.0442 1.0766 1.0847 1.0913 1.1027 1.1087 1.1208 1.1313 1.1367 1.1403 1.1446 1.1539 1.1663 1.1780 1.1806 1.1926 1.1992 1.2091 1.2760 1.3701 1.3798 1.3841 1.4326 1.4443 1.4970 1.5369 1.5492 1.5730 1.5850 1.5913 1.5946 1.6050 1.6167 1.6201 1.6354 1.6407 1.6485 1.7203 1.7274 1.7349 1.7422 1.7461 1.7542 1.7687 1.7819 1.7891 1.8051 1.8106 1.8259 1.8312 1.8345 1.8400 1.8447 1.8508 1.8584 1.8874 1.9138 1.9306 1.9478 1.9638 1.9681 1.9909 1.9952 2.0128 2.0245 2.0336 2.0385 2.0745 2.0786 2.0863 2.0916 2.0926 2.1007 2.1096 2.1137 2.1200 2.1233 2.2069 2.2301 2.2383 2.2501 2.2526 2.2617 2.2657 2.2712 2.2721 2.3018 2.3125 2.3153 2.3373 2.3786 2.3882 2.3912 2.3954 2.4010 2.4359 2.4825 3.0587 3.1523 3.1957 3.2706 3.3932 3.5760 3.6346 3.6419 3.6480 3.6541 3.6563 3.6989 3.8668 4.1146 4.1272 4.1435 4.1540 4.1608 4.2568 4.5365 4.5687 4.7404 5.2653 5.2867 5.3029 5.3115 5.3332 5.3520 5.3839 5.6375 5.7713 6.1704 6.4904 7.0242 7.0796 7.1214 7.1652 7.1787 7.2248 7.2919 7.3503 7.4298 7.5177 7.5684 7.6352 7.8096 7.8691 8.0441 8.2173 8.3555 8.5467 8.7907 8.8383 8.9904 9.1282 9.1592 9.2163 9.2473 9.2608 9.3228 9.3901 9.4831 9.5435 9.6560 9.7932 9.8357 9.8648 9.9668 10.0563 10.1312 10.1798 10.2613 10.3633 10.4436 10.5067 10.5988 10.7068 10.8335</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1740">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99979 0.99944 0.99859 0.99618 0.98843 0.95006 0.89135 0.87932 0.60180 0.54749 0.45097 0.40437 0.32698 0.29573 0.20971 0.17579 0.09440 0.04314 0.01387 0.01104 0.00797 0.00603 0.00378 0.00280 0.00019 0.00006 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 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 0.99998 0.99996 0.99979 0.99527 0.98832 0.94321 0.75577 0.68508 0.43286 0.23113 0.14069 0.07057 0.04772 0.00996 0.00157 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 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 0.99999 0.99993 0.99977 0.99643 0.98275 0.93865 0.77393 0.68761 0.42748 0.25978 0.13466 0.07309 0.03759 0.01049 0.00097 0.00020 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99996 0.99968 0.99685 0.99093 0.90222 0.79522 0.74358 0.38749 0.36499 0.18565 0.09988 0.01938 0.01152 0.00226 0.00021 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 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 0.99988 0.99913 0.99658 0.99325 0.78132 0.71959 0.58717 0.48836 0.46942 0.32281 0.18953 0.14205 0.08517 0.06339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="183"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">-0.013470 0.002426 0.228488 0.010433 0.004155 0.220335 0.019895 -0.010969 0.199110 0.010509 0.003351 0.190701 -0.009901 0.008938 0.221561 -0.015249 0.022039 0.216106 -0.017339 0.015461 0.200897 0.000061 -0.013374 0.208898 0.017860 -0.012807 0.225236 0.009271 -0.007706 0.187506 0.010044 -0.013497 0.177476 -0.008820 0.006630 0.183777 -0.013974 0.030958 -0.215073 -0.048806 0.022534 -0.151639 0.068043 0.002200 -0.208619 0.033967 0.036949 -0.114233 0.053752 -0.065756 -0.118500 -0.057079 0.026425 -0.051995 -0.008073 0.024236 -0.212494 -0.057725 0.046860 -0.192297 0.020796 -0.012281 -0.218612 0.017125 -0.071865 -0.153508 0.015428 -0.017918 -0.201176 -0.011504 -0.028773 -0.186960 -0.016575 0.009704 -0.005541 0.013983 0.001332 -0.010479 -0.004970 -0.001923 0.004640 0.014084 -0.011678 -0.004609 -0.010551 0.010221 -0.001644 0.000652 -0.009694 -0.001351 -0.014692 0.004972 -0.010543 0.008727 -0.015170 -0.003872 -0.007882 0.014402 -0.007982 0.011749 -0.012328 0.000851 -0.008181 -0.006063 -0.002129 0.000590 0.006831 0.001947 -0.008630 0.003231 -0.006323 0.013875 0.008767 0.002997 -0.005614 -0.004011 0.012521 0.010193 -0.009059 -0.007104 -0.008977 -0.003665 -0.038408 0.001079 0.020259 -0.072942 -0.006286 0.000622 -0.002617 -0.005310 -0.006909 -0.017758 0.003636 -0.002749 -0.031722 0.005339 -0.000184 -0.004268 0.012792 -0.007341 0.016622 -0.017038 -0.002330 -0.006884 0.027276 -0.032507 -0.088121 0.004540 0.011350 -0.055259 -0.001295 -0.012571 -0.032094 -0.019479 -0.004691 -0.032144 -0.008345 -0.005617 0.001264 -0.018380 0.005889 -0.036454 -0.016486 -0.009733 -0.036941 0.016699 0.003753 0.022284 0.060557 0.000063 -0.052376 0.001961 0.039010 0.029037 0.038909 0.018329 -0.060519 -0.056061 -0.029449 -0.001250 -0.037131 0.030723 0.104181 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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">-325.49653297</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-325.43374313</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-325.46513805</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.0909</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4273287E-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="9.32599737"
                        xFract="0.99829288"
                        y3="1.25195053"
                        yFract="0.16774722"
                        z3="4.04238308"
                        zFract="0.20211915"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18052605"
                        xFract="0.33324048"
                        y3="7.46287783"
                        yFract="0.99994127"
                        z3="4.02177124"
                        zFract="0.20108856"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.86938213"
                        xFract="0.16625547"
                        y3="2.48828144"
                        yFract="0.33340159"
                        z3="4.02210574"
                        zFract="0.20110529"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.04756349"
                        xFract="0.50206267"
                        y3="1.24853155"
                        yFract="0.16728911"
                        z3="4.06993797"
                        zFract="0.2034969"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.16672837"
                        xFract="0.83003089"
                        y3="0.02357175"
                        yFract="0.00315835"
                        z3="4.06998121"
                        zFract="0.20349906"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17926884"
                        xFract="0.6671071"
                        y3="2.47719597"
                        yFract="0.33191626"
                        z3="4.08082031"
                        zFract="0.20404102"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="11.48974685"
                        xFract="0.99931933"
                        y3="4.98435309"
                        yFract="0.66784697"
                        z3="4.03069005"
                        zFract="0.2015345"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.02536675"
                        xFract="0.33305737"
                        y3="3.73276569"
                        yFract="0.50014841"
                        z3="4.02403722"
                        zFract="0.20120186"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.02668543"
                        xFract="0.16645993"
                        y3="6.22178843"
                        yFract="0.83364932"
                        z3="4.02525423"
                        zFract="0.20126271"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.18375115"
                        xFract="0.50040056"
                        y3="4.9733269"
                        yFract="0.66636959"
                        z3="4.03271493"
                        zFract="0.20163575"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.32628805"
                        xFract="0.83272576"
                        y3="3.72381358"
                        yFract="0.49894893"
                        z3="4.05422983"
                        zFract="0.20271149"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.34165484"
                        xFract="0.66719235"
                        y3="6.2212859"
                        yFract="0.83358199"
                        z3="4.02779445"
                        zFract="0.20138972"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="4.3198806"
                        xFract="0.00367336"
                        y3="7.42742176"
                        yFract="0.99519056"
                        z3="5.99637878"
                        zFract="0.29981894"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.18327085"
                        xFract="0.17068727"
                        y3="1.23374988"
                        yFract="0.16530854"
                        z3="5.99985695"
                        zFract="0.29999285"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.28792736"
                        xFract="0.32928624"
                        y3="2.51177342"
                        yFract="0.33654925"
                        z3="6.00898706"
                        zFract="0.30044935"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.59891458"
                        xFract="0.49916398"
                        y3="7.44291983"
                        yFract="0.99726713"
                        z3="6.01081626"
                        zFract="0.30054081"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.4494716"
                        xFract="0.66613613"
                        y3="1.22764345"
                        yFract="0.16449035"
                        z3="6.24993465"
                        zFract="0.31249673"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.63655941"
                        xFract="0.83338843"
                        y3="2.51927714"
                        yFract="0.33755466"
                        z3="6.10547181"
                        zFract="0.30527359"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.17429504"
                        xFract="0.00147942"
                        y3="3.7439068"
                        yFract="0.50164119"
                        z3="6.02111957"
                        zFract="0.30105598"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30479029"
                        xFract="0.16580534"
                        y3="4.98120018"
                        yFract="0.66742452"
                        z3="6.03833967"
                        zFract="0.30191698"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46009486"
                        xFract="0.33251163"
                        y3="6.22593371"
                        yFract="0.83420474"
                        z3="6.04289025"
                        zFract="0.30214451"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.43856155"
                        xFract="0.49458771"
                        y3="3.76938693"
                        yFract="0.50505524"
                        z3="6.00524121"
                        zFract="0.30026206"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.61207304"
                        xFract="0.66459044"
                        y3="4.99645092"
                        yFract="0.66946795"
                        z3="6.02805016"
                        zFract="0.30140251"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.76465508"
                        xFract="0.83365059"
                        y3="6.20133376"
                        yFract="0.83090863"
                        z3="6.03492472"
                        zFract="0.30174624"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.03877172"
                        xFract="0.96229793"
                        y3="1.29174449"
                        yFract="0.17307916"
                        z3="7.96484539"
                        zFract="0.39824227"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.32776461"
                        xFract="0.8929377"
                        y3="2.82760953"
                        yFract="0.37886771"
                        z3="8.63494865"
                        zFract="0.43174743"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.23499371"
                        xFract="0.50675369"
                        y3="3.23519996"
                        yFract="0.43348023"
                        z3="10.29916342"
                        zFract="0.51495817"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.92547125"
                        xFract="0.66678982"
                        y3="3.77439237"
                        yFract="0.50572591"
                        z3="10.11926316"
                        zFract="0.50596316"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.56887148"
                        xFract="0.72770464"
                        y3="2.24749036"
                        yFract="0.3011383"
                        z3="10.96134272"
                        zFract="0.54806714"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.71348199"
                        xFract="0.51983089"
                        y3="0.4046658"
                        yFract="0.05422064"
                        z3="8.51714329"
                        zFract="0.42585716"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.4708843"
                        xFract="0.37447501"
                        y3="2.15414795"
                        yFract="0.28863148"
                        z3="8.69290374"
                        zFract="0.43464519"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.31756221"
                        xFract="0.53473483"
                        y3="1.22849768"
                        yFract="0.1646048"
                        z3="9.99586897"
                        zFract="0.49979345"/>
                  <atom elementType="C"
                        id="a57"
                        x3="7.38449576"
                        xFract="0.71111647"
                        y3="2.17574776"
                        yFract="0.29152561"
                        z3="8.81112583"
                        zFract="0.44055629"/>
                  <atom elementType="C"
                        id="a58"
                        x3="7.2625925"
                        xFract="0.64872543"
                        y3="2.89589334"
                        yFract="0.38801697"
                        z3="10.12274122"
                        zFract="0.50613706"/>
                  <atom elementType="C"
                        id="a59"
                        x3="5.17120712"
                        xFract="0.51121535"
                        y3="1.32606992"
                        yFract="0.17767838"
                        z3="8.90634221"
                        zFract="0.44531711"/>
                  <atom elementType="N"
                        id="a60"
                        x3="6.43124392"
                        xFract="0.64256128"
                        y3="1.54796526"
                        yFract="0.20740985"
                        z3="8.19142873"
                        zFract="0.40957144"/>
                  <atom elementType="N"
                        id="a61"
                        x3="8.6377863"
                        xFract="0.85290441"
                        y3="2.23009421"
                        yFract="0.29880742"
                        z3="8.17840701"
                        zFract="0.40892035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a18" 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 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" 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 a32" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a41" 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="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a61" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C3H8N2Ni48">
                  <atomArray count="3 8 2 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2881.3287000000023</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
