<?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">2022-04-06T13:21:28.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.617895155</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.617895155786215</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.15447383"
                        xFract="0.16666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.30894753"
                        xFract="0.33333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.30894758"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.46342141"
                        xFract="0.66666667"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="8.61789511"
                        xFract="0.83333333"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.15447379"
                        xFract="0.0000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.30894762"
                        xFract="0.16666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.46342132"
                        xFract="0.33333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.46342137"
                        xFract="0.5000"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="8.6178952"
                        xFract="0.66666667"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="10.7723689"
                        xFract="0.83333333"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.43631589"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.43631584"
                        xFract="0.0000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="3.59078963"
                        xFract="0.33333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.74526347"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="5.74526342"
                        xFract="0.5000"
                        y3="2.48777202"
                        yFract="0.33333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.89973721"
                        xFract="0.83333333"
                        y3="1.24388605"
                        yFract="0.16666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="3.59078968"
                        xFract="0.16666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.59078963"
                        xFract="0.0000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="5.74526342"
                        xFract="0.33333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="7.89973725"
                        xFract="0.66666667"
                        y3="3.73165807"
                        yFract="0.5000"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="7.89973721"
                        xFract="0.5000"
                        y3="6.21943009"
                        yFract="0.83333333"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="10.054211"
                        xFract="0.83333333"
                        y3="4.97554411"
                        yFract="0.66666667"
                        z3="2.0312574"
                        zFract="0.10156287"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="9.33305567"
                        xFract="0.99970026"
                        y3="1.24316845"
                        yFract="0.16657052"
                        z3="4.0313754"
                        zFract="0.20156877"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18817286"
                        xFract="0.33433852"
                        y3="7.45973247"
                        yFract="0.99951983"
                        z3="4.0310194"
                        zFract="0.20155097"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87583048"
                        xFract="0.16695831"
                        y3="2.48895921"
                        yFract="0.3334924"
                        z3="4.027121"
                        zFract="0.20135605"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03152232"
                        xFract="0.50025638"
                        y3="1.24770928"
                        yFract="0.16717894"
                        z3="4.0313548"
                        zFract="0.20156774"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18651775"
                        xFract="0.83364602"
                        y3="0.0038863"
                        yFract="0.00052072"
                        z3="4.0336608"
                        zFract="0.20168304"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17113442"
                        xFract="0.6642411"
                        y3="2.50588653"
                        yFract="0.33576047"
                        z3="4.0753556"
                        zFract="0.20376778"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87755483"
                        xFract="0.000759"
                        y3="4.97274186"
                        yFract="0.6662912"
                        z3="4.0309436"
                        zFract="0.20154718"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04673411"
                        xFract="0.33536132"
                        y3="3.7353848"
                        yFract="0.50049934"
                        z3="4.0689166"
                        zFract="0.20344583"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03102451"
                        xFract="0.16712966"
                        y3="6.21930709"
                        yFract="0.83331685"
                        z3="4.0300068"
                        zFract="0.20150034"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17139572"
                        xFract="0.49984087"
                        y3="4.96028089"
                        yFract="0.66462157"
                        z3="4.0677658"
                        zFract="0.20338829"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33375285"
                        xFract="0.83321528"
                        y3="3.72943609"
                        yFract="0.49970228"
                        z3="4.0249334"
                        zFract="0.20124667"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33785433"
                        xFract="0.66676935"
                        y3="6.22101723"
                        yFract="0.83354599"
                        z3="4.0278154"
                        zFract="0.20139077"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00197871"
                        xFract="0.00005575"
                        y3="0.00259507"
                        yFract="0.00034771"
                        z3="6.041616"
                        zFract="0.3020808"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15673099"
                        xFract="0.16710231"
                        y3="1.24129292"
                        yFract="0.16631922"
                        z3="6.0288306"
                        zFract="0.30144153"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.29990637"
                        xFract="0.33297237"
                        y3="2.47750018"
                        yFract="0.33195702"
                        z3="6.0130"
                        zFract="0.30065"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.61954643"
                        xFract="0.50052894"
                        y3="7.45828093"
                        yFract="0.99932534"
                        z3="6.0314844"
                        zFract="0.30157422"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46550259"
                        xFract="0.66825497"
                        y3="1.22378278"
                        yFract="0.16397306"
                        z3="6.0258236"
                        zFract="0.30129118"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64154042"
                        xFract="0.83676183"
                        y3="2.47755093"
                        yFract="0.33196382"
                        z3="6.017135"
                        zFract="0.30085675"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.16060934"
                        xFract="0.00066003"
                        y3="3.73243313"
                        yFract="0.50010385"
                        z3="6.0206384"
                        zFract="0.30103192"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30092626"
                        xFract="0.16441059"
                        y3="4.99532638"
                        yFract="0.66931727"
                        z3="6.0195192"
                        zFract="0.30097596"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.45925767"
                        xFract="0.33142502"
                        y3="6.24070307"
                        yFract="0.83618367"
                        z3="6.0198256"
                        zFract="0.30099128"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.47107608"
                        xFract="0.50109401"
                        y3="3.72858654"
                        yFract="0.49958845"
                        z3="6.2603816"
                        zFract="0.31301908"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.6433653"
                        xFract="0.66891605"
                        y3="4.98608396"
                        yFract="0.66807889"
                        z3="6.001426"
                        zFract="0.3000713"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77785074"
                        xFract="0.83381284"
                        y3="6.22176745"
                        yFract="0.83364651"
                        z3="6.036429"
                        zFract="0.30182145"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.98021741"
                        xFract="0.41934568"
                        y3="0.63452002"
                        yFract="0.08501851"
                        z3="9.1115012"
                        zFract="0.45557506"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.66754423"
                        xFract="0.20182831"
                        y3="1.60770517"
                        yFract="0.21541432"
                        z3="9.8131786"
                        zFract="0.49065893"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.15684505"
                        xFract="0.39362542"
                        y3="1.32436493"
                        yFract="0.17744993"
                        z3="10.7524798"
                        zFract="0.53762399"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.08518001"
                        xFract="0.22840635"
                        y3="3.66640174"
                        yFract="0.49125639"
                        z3="9.6889166"
                        zFract="0.48444583"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.96809604"
                        xFract="0.26591936"
                        y3="2.90366344"
                        yFract="0.38905808"
                        z3="8.0973492"
                        zFract="0.40486746"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.20936836"
                        xFract="0.60368514"
                        y3="1.74395539"
                        yFract="0.23367031"
                        z3="8.561003"
                        zFract="0.42805015"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.29619818"
                        xFract="0.55252965"
                        y3="2.65792824"
                        yFract="0.35613234"
                        z3="10.0907522"
                        zFract="0.50453761"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.91905771"
                        xFract="0.3755177"
                        y3="4.64689408"
                        yFract="0.62263128"
                        z3="8.4883218"
                        zFract="0.42441609"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.53421087"
                        xFract="0.76986691"
                        y3="3.29016657"
                        yFract="0.44084513"
                        z3="8.623391"
                        zFract="0.43116955"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.81050313"
                        xFract="0.6217871"
                        y3="4.24700087"
                        yFract="0.56905011"
                        z3="9.967447"
                        zFract="0.49837235"/>
                  <atom elementType="H"
                        id="a59"
                        x3="8.24072569"
                        xFract="0.61859289"
                        y3="5.039847"
                        yFract="0.67528253"
                        z3="8.404067"
                        zFract="0.42020335"/>
                  <atom elementType="C"
                        id="a60"
                        x3="3.7605451"
                        xFract="0.33509227"
                        y3="1.5116561"
                        yFract="0.20254483"
                        z3="9.7418052"
                        zFract="0.48709026"/>
                  <atom elementType="C"
                        id="a61"
                        x3="4.37821955"
                        xFract="0.32294324"
                        y3="2.76284373"
                        yFract="0.37018983"
                        z3="9.1259106"
                        zFract="0.45629553"/>
                  <atom elementType="C"
                        id="a62"
                        x3="5.89230859"
                        xFract="0.50448349"
                        y3="2.67553831"
                        yFract="0.35849189"
                        z3="9.0608758"
                        zFract="0.45304379"/>
                  <atom elementType="C"
                        id="a63"
                        x3="7.85374312"
                        xFract="0.63540417"
                        y3="4.11863772"
                        yFract="0.5518509"
                        z3="8.8701676"
                        zFract="0.44350838"/>
                  <atom elementType="N"
                        id="a64"
                        x3="6.50728395"
                        xFract="0.49916702"
                        y3="3.82006388"
                        yFract="0.51184538"
                        z3="8.3264078"
                        zFract="0.41632039"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" 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 a10" order="S"/>
                  <bond atomRefs2="a3 a5" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" 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 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a56 a64" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="C4H11NNi48">
                  <atomArray count="4 11 1 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2879.332700000002</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">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">512.0000</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 11 4 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1740">-17.8657 -13.9898 -11.8406 -10.5942 -9.2878 -7.0018 -6.7122 -6.4674 -6.0442 -5.3588 -5.2586 -4.4785 -4.1867 -4.1728 -4.1607 -4.1505 -4.1405 -4.1197 -4.0472 -3.9892 -3.6589 -3.3183 -3.1206 -3.1104 -3.1073 -3.0982 -3.0791 -3.0447 -2.9937 -2.8240 -2.7767 -2.7549 -2.7501 -2.6668 -2.6497 -2.6333 -2.6219 -2.3099 -2.2428 -2.2411 -2.1915 -2.1221 -2.1160 -2.1128 -2.0720 -2.0699 -2.0657 -2.0560 -2.0420 -1.9878 -1.9796 -1.9778 -1.9261 -1.7915 -1.7886 -1.7388 -1.7374 -1.7101 -1.7026 -1.7002 -1.6971 -1.6930 -1.6690 -1.6607 -1.6563 -1.6053 -1.6021 -1.5886 -1.5846 -1.5794 -1.4636 -1.4575 -1.4572 -1.4557 -1.4486 -1.4483 -1.4441 -1.4390 -1.4310 -1.3477 -1.2507 -1.2445 -1.2379 -1.2345 -1.2326 -1.2316 -1.2278 -1.2143 -1.1242 -1.1146 -1.1126 -1.1099 -1.0705 -1.0645 -0.9075 -0.8487 -0.8458 -0.8402 -0.8376 -0.8351 -0.8338 -0.8299 -0.8268 -0.7798 -0.7790 -0.7715 -0.7547 -0.7486 -0.7372 -0.7294 -0.7282 -0.6833 -0.6740 -0.6530 -0.6164 -0.6148 -0.6124 -0.6109 -0.6095 -0.6086 -0.6057 -0.6027 -0.6023 -0.5729 -0.5340 -0.5311 -0.5069 -0.5059 -0.4882 -0.4857 -0.4830 -0.4696 -0.4653 -0.4647 -0.4577 -0.4544 -0.4405 -0.4232 -0.4188 -0.3058 -0.3038 -0.2642 -0.2617 -0.2434 -0.2279 -0.2276 -0.2109 -0.2078 -0.1783 -0.1399 -0.1389 -0.1310 -0.1263 -0.1199 -0.1193 -0.0904 -0.0897 -0.0807 -0.0778 -0.0059 0.0009 0.0022 0.0213 0.0307 0.0580 0.1854 0.1910 0.1965 0.1995 0.2009 0.2096 0.2131 0.2151 0.2189 0.2355 0.2390 0.2438 0.2731 0.2756 0.2833 0.2866 0.2926 0.3878 0.4078 0.4191 0.5260 0.5305 0.5319 0.5331 0.5429 0.5468 0.5508 0.5538 0.5666 0.5704 0.6515 0.6526 0.7098 0.7107 0.7930 0.7986 0.8293 0.8327 0.8402 0.8410 0.8503 0.8574 0.8623 0.8674 0.8757 0.8789 0.8825 0.8859 0.8912 0.8967 0.8982 0.9031 0.9084 0.9304 0.9617 0.9630 0.9743 0.9860 1.0011 1.0190 1.0531 1.0559 1.0577 1.0610 1.0845 1.0869 1.0917 1.0930 1.1099 1.1114 1.1139 1.1148 1.1173 1.1236 1.1247 1.1298 1.1376 1.1454 1.1494 1.1616 1.1658 1.1785 1.1818 1.2036 1.2057 1.2106 1.2208 1.2259 1.2280 1.2353 1.2372 1.2429 1.2507 1.2520 1.2531 1.2939 1.2942 1.3060 1.3091 1.3110 1.3792 1.3821 1.3924 1.4925 1.5672 1.5716 1.5749 2.1548 2.1977 2.2161 2.2185 2.2377 2.2726 2.4723 2.5100 2.5181 2.6435 3.7106 3.7237 3.7312 4.2202 4.2881 4.2966 4.3344 4.3499 4.3523 4.3692 4.3956 4.5033 4.5077 4.5141 4.6680 4.7618 5.8785 5.9097 6.2108 6.2362 6.2703 6.3370 6.4273 6.6784 6.7157 6.7328 6.8707 6.8843 6.9103 6.9705 6.9848 6.9893 7.0694 7.1581 7.3789 7.5287 7.5961 7.6174 7.7250 7.7992 7.8312 7.8337 7.8790 7.9688 8.0311 8.1183 8.1537 8.2124 8.3041 8.3418 8.5332 8.6151 8.6629 8.7651 8.7849 8.8105 8.9936 9.0776 9.1251 9.2059 9.2359 9.3528 9.5407 9.6441 9.7052 9.7240 -17.8657 -13.9907 -11.8368 -10.5982 -9.2871 -6.9873 -6.5459 -6.3331 -6.0395 -5.4850 -5.3428 -4.9844 -4.6655 -4.6539 -4.4954 -4.1636 -4.0533 -4.0093 -3.5426 -3.4927 -3.4115 -3.3672 -3.3621 -3.2161 -2.8727 -2.8554 -2.8493 -2.8047 -2.7824 -2.7418 -2.6928 -2.6689 -2.6324 -2.6158 -2.5932 -2.5496 -2.4822 -2.3612 -2.3066 -2.2902 -2.2339 -2.2115 -2.1690 -2.1423 -2.1345 -2.1286 -2.1178 -2.1106 -2.0931 -2.0793 -2.0488 -2.0304 -1.9725 -1.9526 -1.9360 -1.9141 -1.8997 -1.8729 -1.8520 -1.8337 -1.8289 -1.8194 -1.8143 -1.8030 -1.6424 -1.5829 -1.5677 -1.5438 -1.5303 -1.5209 -1.5152 -1.5102 -1.5046 -1.4968 -1.4765 -1.4546 -1.4483 -1.3254 -1.3084 -1.2749 -1.2611 -1.2597 -1.2270 -1.2217 -1.1763 -1.1472 -1.1244 -1.0878 -1.0784 -1.0725 -1.0569 -1.0289 -1.0247 -0.9502 -0.9192 -0.8816 -0.8670 -0.8622 -0.8322 -0.8308 -0.8191 -0.8062 -0.7994 -0.7851 -0.7720 -0.7648 -0.7459 -0.6978 -0.6547 -0.6293 -0.6259 -0.6010 -0.5888 -0.5580 -0.5513 -0.5411 -0.5326 -0.5244 -0.5119 -0.5006 -0.4943 -0.4748 -0.4658 -0.4471 -0.4362 -0.4303 -0.4135 -0.3918 -0.3828 -0.3756 -0.3738 -0.3649 -0.3577 -0.3503 -0.3443 -0.3311 -0.3239 -0.3216 -0.3046 -0.2993 -0.2958 -0.2860 -0.2467 -0.2101 -0.1990 -0.1962 -0.1888 -0.1741 -0.1650 -0.1613 -0.1598 -0.1534 -0.1420 -0.1277 -0.1042 -0.0892 -0.0718 -0.0573 -0.0508 -0.0208 -0.0134 -0.0099 -0.0036 0.0023 0.0137 0.0179 0.0419 0.1293 0.1510 0.1919 0.2140 0.2187 0.2392 0.2502 0.2681 0.2736 0.2797 0.2949 0.3038 0.3141 0.3173 0.3232 0.3371 0.3498 0.3666 0.3747 0.4366 0.4719 0.4762 0.5004 0.5121 0.5210 0.5442 0.5529 0.5608 0.5712 0.5866 0.6126 0.6267 0.6578 0.6700 0.6807 0.6896 0.7030 0.7094 0.7106 0.7199 0.7294 0.7355 0.7506 0.7625 0.7852 0.7923 0.8013 0.8168 0.8268 0.8319 0.8457 0.8507 0.8569 0.8632 0.8890 0.8946 0.9024 0.9121 0.9261 0.9491 0.9837 1.0366 1.0382 1.0547 1.0606 1.0684 1.0803 1.0845 1.0978 1.1030 1.1118 1.1190 1.1224 1.1258 1.1322 1.1494 1.1514 1.1755 1.1819 1.1883 1.1932 1.2002 1.2045 1.2164 1.2213 1.2335 1.2385 1.2440 1.2479 1.2544 1.2582 1.2668 1.2916 1.2959 1.3010 1.3414 1.3632 1.3645 1.4788 1.4844 1.5156 1.6832 1.6858 1.8252 1.8566 1.8962 1.9043 2.1326 2.1462 2.4785 2.4900 2.5340 2.9012 2.9292 3.0132 3.2209 3.4240 3.7647 3.7930 3.8006 3.8353 4.0279 4.0379 4.2799 4.5925 4.8239 4.8702 4.9219 4.9967 5.1906 5.2175 5.3201 5.4904 5.5300 5.6693 5.7627 5.8505 5.9291 6.0620 6.0873 6.2073 6.2363 6.4302 6.5475 6.6796 6.9379 7.1568 7.2770 7.3959 7.5677 7.7665 7.8837 7.9072 8.0169 8.0454 8.1006 8.1927 8.2810 8.3420 8.4347 8.4484 8.4698 8.6242 8.7067 8.7679 8.8411 8.8787 8.9637 9.0081 9.0559 9.1560 9.2821 9.2963 9.3361 9.4153 9.4655 9.5264 9.6433 9.7670 10.0148 10.0831 -17.8657 -13.9913 -11.8340 -10.5978 -9.2948 -6.9933 -6.5265 -6.3322 -6.0399 -5.4841 -5.3422 -4.9875 -4.6696 -4.6501 -4.4947 -4.1816 -4.0720 -3.9778 -3.5425 -3.4949 -3.4132 -3.3685 -3.3610 -3.2283 -2.8643 -2.8565 -2.8333 -2.7994 -2.7882 -2.7563 -2.6939 -2.6753 -2.6245 -2.6140 -2.5985 -2.5431 -2.4829 -2.3620 -2.3077 -2.2806 -2.2379 -2.2130 -2.1683 -2.1407 -2.1343 -2.1287 -2.1172 -2.1105 -2.0926 -2.0811 -2.0500 -2.0289 -1.9708 -1.9530 -1.9358 -1.9181 -1.8991 -1.8715 -1.8530 -1.8343 -1.8293 -1.8199 -1.8140 -1.8035 -1.6421 -1.5836 -1.5650 -1.5447 -1.5326 -1.5217 -1.5131 -1.5079 -1.5035 -1.4983 -1.4783 -1.4546 -1.4478 -1.3241 -1.3109 -1.2757 -1.2622 -1.2587 -1.2269 -1.2211 -1.1770 -1.1470 -1.1228 -1.0879 -1.0792 -1.0710 -1.0570 -1.0289 -1.0239 -0.9500 -0.9180 -0.8820 -0.8680 -0.8615 -0.8321 -0.8298 -0.8186 -0.8065 -0.7995 -0.7846 -0.7727 -0.7619 -0.7482 -0.6968 -0.6542 -0.6308 -0.6224 -0.6011 -0.5874 -0.5571 -0.5522 -0.5418 -0.5334 -0.5275 -0.5151 -0.5039 -0.4945 -0.4727 -0.4674 -0.4461 -0.4351 -0.4286 -0.4128 -0.3935 -0.3823 -0.3774 -0.3729 -0.3641 -0.3578 -0.3500 -0.3409 -0.3306 -0.3266 -0.3207 -0.3063 -0.3021 -0.2921 -0.2837 -0.2529 -0.2110 -0.1979 -0.1915 -0.1908 -0.1734 -0.1644 -0.1627 -0.1592 -0.1460 -0.1432 -0.1278 -0.1070 -0.0883 -0.0741 -0.0572 -0.0499 -0.0235 -0.0148 -0.0104 -0.0031 0.0028 0.0114 0.0193 0.0401 0.1292 0.1453 0.1920 0.2159 0.2179 0.2378 0.2511 0.2678 0.2750 0.2797 0.2974 0.3035 0.3150 0.3210 0.3259 0.3344 0.3481 0.3669 0.3705 0.4392 0.4695 0.4789 0.5026 0.5118 0.5216 0.5452 0.5548 0.5589 0.5688 0.5898 0.6119 0.6261 0.6573 0.6719 0.6824 0.6872 0.7014 0.7072 0.7124 0.7252 0.7287 0.7346 0.7497 0.7596 0.7850 0.7919 0.8029 0.8168 0.8277 0.8298 0.8462 0.8522 0.8574 0.8613 0.8901 0.8937 0.9018 0.9146 0.9236 0.9494 0.9844 1.0357 1.0385 1.0513 1.0620 1.0691 1.0798 1.0877 1.0985 1.1036 1.1084 1.1184 1.1234 1.1266 1.1335 1.1495 1.1514 1.1731 1.1803 1.1895 1.1955 1.1990 1.2049 1.2167 1.2246 1.2337 1.2374 1.2446 1.2469 1.2528 1.2585 1.2671 1.2916 1.2974 1.3002 1.3410 1.3635 1.3651 1.4794 1.4850 1.5134 1.6828 1.6867 1.8253 1.8588 1.8979 1.9049 2.1248 2.1452 2.4778 2.4889 2.5331 2.8986 2.9342 3.0007 3.2494 3.4218 3.7765 3.7860 3.7959 3.8196 4.0159 4.0391 4.2831 4.6054 4.8256 4.8751 4.8984 4.9957 5.1931 5.2183 5.3126 5.4839 5.5040 5.6514 5.7298 5.8355 5.8956 6.0748 6.1022 6.2231 6.3006 6.5087 6.5826 6.6850 6.8566 7.1533 7.2297 7.5137 7.6159 7.7009 7.8332 7.9616 8.0087 8.0976 8.1290 8.2104 8.2640 8.3110 8.4070 8.4746 8.5209 8.5910 8.6641 8.7928 8.8293 8.9526 9.0072 9.0447 9.0757 9.1170 9.1971 9.3027 9.3627 9.4277 9.4774 9.5141 9.5701 9.6837 9.7529 9.9318 -17.8656 -13.9923 -11.8302 -10.6018 -9.2937 -6.9875 -6.5285 -6.3367 -6.0347 -5.5029 -5.3384 -4.9722 -4.6693 -4.6586 -4.5101 -4.1897 -4.0577 -3.9541 -3.5304 -3.5053 -3.4321 -3.3671 -3.3655 -3.2247 -2.8737 -2.8540 -2.8267 -2.8070 -2.7715 -2.7365 -2.6851 -2.6692 -2.6462 -2.6096 -2.5988 -2.5627 -2.4840 -2.3743 -2.3027 -2.2969 -2.2208 -2.1979 -2.1755 -2.1412 -2.1342 -2.1299 -2.1178 -2.1094 -2.0938 -2.0834 -2.0495 -2.0309 -1.9715 -1.9517 -1.9343 -1.9168 -1.9007 -1.8709 -1.8539 -1.8332 -1.8286 -1.8201 -1.8158 -1.8035 -1.6417 -1.5821 -1.5641 -1.5463 -1.5336 -1.5207 -1.5154 -1.5077 -1.5046 -1.4963 -1.4800 -1.4547 -1.4436 -1.3251 -1.3109 -1.2752 -1.2610 -1.2596 -1.2264 -1.2215 -1.1755 -1.1487 -1.1200 -1.0885 -1.0793 -1.0701 -1.0565 -1.0303 -1.0244 -0.9497 -0.9197 -0.8803 -0.8675 -0.8631 -0.8320 -0.8303 -0.8185 -0.8055 -0.8011 -0.7868 -0.7718 -0.7636 -0.7459 -0.6943 -0.6579 -0.6304 -0.6268 -0.5989 -0.5857 -0.5555 -0.5529 -0.5410 -0.5374 -0.5248 -0.5131 -0.5002 -0.4918 -0.4735 -0.4673 -0.4470 -0.4369 -0.4291 -0.4119 -0.3905 -0.3824 -0.3764 -0.3747 -0.3653 -0.3593 -0.3520 -0.3393 -0.3307 -0.3245 -0.3200 -0.3065 -0.3008 -0.2928 -0.2837 -0.2489 -0.2110 -0.2025 -0.1992 -0.1940 -0.1762 -0.1641 -0.1597 -0.1574 -0.1496 -0.1398 -0.1315 -0.1071 -0.0890 -0.0746 -0.0573 -0.0469 -0.0236 -0.0141 -0.0075 -0.0038 0.0015 0.0126 0.0179 0.0404 0.1294 0.1506 0.1924 0.2147 0.2170 0.2365 0.2530 0.2692 0.2750 0.2799 0.2923 0.3059 0.3142 0.3197 0.3240 0.3359 0.3493 0.3652 0.3754 0.4439 0.4711 0.4765 0.5023 0.5112 0.5210 0.5428 0.5501 0.5641 0.5680 0.5921 0.6178 0.6199 0.6582 0.6716 0.6808 0.6878 0.7001 0.7056 0.7155 0.7202 0.7254 0.7348 0.7487 0.7687 0.7850 0.7917 0.8037 0.8171 0.8269 0.8317 0.8451 0.8518 0.8565 0.8587 0.8910 0.8969 0.9018 0.9100 0.9283 0.9480 0.9851 1.0385 1.0395 1.0523 1.0610 1.0718 1.0777 1.0879 1.0932 1.1030 1.1102 1.1202 1.1221 1.1253 1.1322 1.1501 1.1514 1.1729 1.1814 1.1885 1.1957 1.2010 1.2037 1.2153 1.2239 1.2321 1.2356 1.2445 1.2472 1.2550 1.2589 1.2677 1.2917 1.2967 1.3005 1.3419 1.3636 1.3651 1.4786 1.4859 1.5146 1.6808 1.6889 1.7993 1.8668 1.8959 1.9055 2.1344 2.1573 2.4782 2.4893 2.5334 2.8959 2.9452 3.0416 3.1750 3.4261 3.7227 3.7887 3.8001 3.8501 4.0366 4.0694 4.2791 4.5779 4.8265 4.8488 4.9296 4.9993 5.1895 5.1989 5.3317 5.4850 5.5435 5.5889 5.8186 5.8427 5.9772 6.0474 6.1065 6.1853 6.2771 6.4531 6.6781 6.7070 6.8335 7.1903 7.3187 7.4806 7.5263 7.7395 7.8227 7.9116 7.9937 8.0311 8.1169 8.1900 8.2007 8.3172 8.3725 8.4559 8.5575 8.6252 8.6977 8.7145 8.7528 8.8432 8.9957 9.0364 9.1290 9.1824 9.2784 9.3373 9.3678 9.4249 9.4536 9.5153 9.6260 9.7659 9.8221 9.9598 -17.8656 -13.9923 -11.8302 -10.6019 -9.2939 -6.9853 -6.5004 -6.0406 -5.7892 -5.7801 -5.7292 -5.3427 -4.5561 -4.4574 -4.4399 -4.3667 -4.0584 -3.9664 -3.6099 -3.6065 -3.6009 -3.3288 -2.9506 -2.9153 -2.9016 -2.8906 -2.8819 -2.8613 -2.7637 -2.6833 -2.4869 -2.4826 -2.4777 -2.4712 -2.4515 -2.4470 -2.4022 -2.3982 -2.3730 -2.3491 -2.3280 -2.3255 -2.3111 -2.2944 -2.2909 -2.2670 -2.2180 -2.2077 -2.1065 -1.9929 -1.9915 -1.9779 -1.9443 -1.9410 -1.9390 -1.9244 -1.9209 -1.9162 -1.9145 -1.9080 -1.9020 -1.8972 -1.8915 -1.7872 -1.6987 -1.6803 -1.6769 -1.5700 -1.5670 -1.5604 -1.5536 -1.5264 -1.5231 -1.3827 -1.3763 -1.3746 -1.3698 -1.3619 -1.3582 -1.3297 -1.3240 -1.3174 -1.1342 -1.1304 -1.1258 -1.0794 -1.0763 -1.0655 -1.0628 -1.0596 -1.0541 -0.9632 -0.9622 -0.9549 -0.8741 -0.8682 -0.8651 -0.8321 -0.8182 -0.8099 -0.7757 -0.7748 -0.7718 -0.7644 -0.7618 -0.7460 -0.7059 -0.7039 -0.7023 -0.6514 -0.6510 -0.6470 -0.6291 -0.6278 -0.6156 -0.5417 -0.5312 -0.5214 -0.4357 -0.4303 -0.4242 -0.4001 -0.3978 -0.3946 -0.3844 -0.3838 -0.3701 -0.3617 -0.3564 -0.3548 -0.3435 -0.3410 -0.3363 -0.3316 -0.3250 -0.3212 -0.3182 -0.2789 -0.2745 -0.1842 -0.1810 -0.1788 -0.1721 -0.1663 -0.1645 -0.1557 -0.1535 -0.1509 -0.1448 -0.1416 -0.1394 -0.1114 -0.1049 -0.0970 -0.0197 -0.0143 -0.0106 0.0005 0.0151 0.0210 0.0300 0.0536 0.0571 0.1251 0.1301 0.1395 0.1663 0.1710 0.1732 0.1780 0.1816 0.1855 0.1870 0.1887 0.1905 0.2105 0.2246 0.2434 0.2583 0.2612 0.2698 0.3379 0.3447 0.3485 0.3517 0.3557 0.3572 0.3663 0.3680 0.3944 0.4433 0.4480 0.4568 0.4580 0.4681 0.4716 0.5686 0.5789 0.6132 0.6669 0.6714 0.6809 0.6865 0.6904 0.7101 0.7144 0.7201 0.7267 0.7402 0.7434 0.7520 0.7658 0.7695 0.7729 0.7750 0.7773 0.7835 0.7930 0.7977 0.8622 0.8658 0.8670 0.8748 0.9001 0.9019 0.9133 0.9147 0.9167 0.9319 0.9450 0.9499 0.9644 1.0195 1.0257 1.0358 1.0534 1.0578 1.0745 1.0795 1.0807 1.0871 1.0995 1.1064 1.1092 1.1163 1.1202 1.1438 1.1470 1.1521 1.1644 1.2317 1.2345 1.2379 1.2393 1.2408 1.2432 1.2487 1.2696 1.2889 1.2917 1.2982 1.3015 1.3061 1.3166 1.3354 1.3385 1.3401 1.3420 1.3440 1.3466 1.4845 2.4806 2.5053 2.5325 2.6674 2.7303 2.8989 2.9018 2.9033 2.9117 2.9127 2.9155 3.0445 3.5014 3.5042 3.5180 3.5311 3.5319 3.5439 4.0615 4.1301 4.2781 4.8165 4.8268 4.8373 4.8438 4.8548 4.8652 4.8922 4.9274 5.1996 5.3210 5.4748 5.6236 6.4265 6.5285 6.7090 6.7301 6.7512 6.7671 6.8052 6.8446 6.8834 7.0240 7.1320 7.1972 7.5940 7.6421 7.7498 7.8498 7.9474 8.0786 8.2952 8.3366 8.4243 8.5434 8.5808 8.6085 8.6684 8.6974 8.7686 8.7884 8.8411 8.9262 9.0126 9.0545 9.2374 9.2740 9.3216 9.3714 9.4852 9.5594 9.6279 9.7352 9.8391 9.8770 9.9207 9.9765</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 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99242 0.71305 0.57220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99995 0.98997 0.68514 0.56184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 1.00000 0.97429 0.71840 0.54891 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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</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">-17.8318 -13.9810 -11.8301 -10.5755 -9.2746 -6.9706 -6.7250 -6.4504 -6.0184 -5.3436 -5.2534 -4.4612 -4.1657 -4.1530 -4.1437 -4.1310 -4.1195 -4.0976 -4.0247 -3.9633 -3.5690 -3.2768 -3.0384 -3.0207 -3.0178 -3.0084 -2.9871 -2.9586 -2.8080 -2.6594 -2.5813 -2.2987 -2.2875 -2.2839 -2.2542 -2.2327 -2.2299 -2.0597 -1.8030 -1.8015 -1.7980 -1.7863 -1.7716 -1.7133 -1.6502 -1.6355 -1.5966 -1.5957 -1.5943 -1.5384 -1.4749 -1.4721 -1.4709 -1.2508 -1.2294 -1.2058 -1.2034 -1.1808 -1.1798 -1.1382 -1.1355 -1.1255 -1.1241 -1.1205 -1.0897 -1.0821 -1.0794 -1.0242 -1.0241 -1.0066 -1.0052 -1.0024 -0.8529 -0.8239 -0.7762 -0.7729 -0.7699 -0.7658 -0.7573 -0.7035 -0.6230 -0.6090 -0.5857 -0.5728 -0.5705 -0.5698 -0.5662 -0.5630 -0.5613 -0.5582 -0.5551 -0.5424 -0.5229 -0.5133 -0.3287 -0.3264 -0.3239 -0.2280 -0.1957 -0.1923 -0.1848 -0.1803 -0.1721 -0.1663 -0.1568 -0.1521 -0.1440 -0.1363 -0.1330 -0.1130 -0.1110 -0.1020 -0.0681 -0.0006 0.0029 0.0049 0.0072 0.0104 0.0112 0.0128 0.0437 0.0460 0.0506 0.1147 0.1502 0.1516 0.1747 0.1759 0.1828 0.1922 0.1949 0.2033 0.2103 0.2145 0.2698 0.2736 0.2810 0.2923 0.2945 0.3544 0.3597 0.3849 0.3913 0.3925 0.4115 0.4117 0.4527 0.4657 0.4659 0.4811 0.4837 0.5640 0.5703 0.5834 0.5897 0.6206 0.6243 0.6246 0.6307 0.6592 0.6600 0.6639 0.6688 0.6711 0.6937 0.7989 0.8030 0.8292 0.9053 0.9092 0.9169 0.9497 0.9516 0.9636 0.9663 0.9689 0.9720 1.0063 1.0130 1.0307 1.0349 1.0430 1.0475 1.0627 1.1052 1.1972 1.2020 1.2210 1.2232 1.2370 1.2440 1.2469 1.2503 1.2607 1.2629 1.3066 1.3075 1.4390 1.4399 1.4615 1.4763 1.4836 1.4984 1.5051 1.5122 1.5224 1.5840 1.5870 1.6151 1.6312 1.6405 1.6568 1.6594 1.6638 1.6839 1.6902 1.6937 1.6969 1.7078 1.7111 1.7129 1.7158 1.7454 1.7658 1.7841 1.7894 1.8064 1.8239 1.8260 1.8363 1.8429 1.8602 1.8642 1.8738 1.8856 1.8890 1.9153 1.9206 1.9280 1.9294 1.9316 1.9401 1.9425 1.9433 1.9508 1.9532 1.9583 1.9668 1.9723 1.9753 1.9907 1.9921 1.9951 1.9968 2.0093 2.0154 2.0272 2.0282 2.0457 2.0465 2.0490 2.0663 2.0673 2.1674 2.1697 2.1711 2.2735 2.2788 2.2893 2.3681 2.3997 2.4023 2.4060 2.7186 2.7283 2.7318 2.7618 2.7867 2.7907 2.8067 2.8359 3.1245 3.9789 3.9905 3.9985 4.5403 4.5991 4.6156 4.6226 4.6289 4.6404 4.6688 4.6710 4.6729 4.6791 4.7160 5.0792 5.9764 6.2013 6.4590 6.5174 6.5258 6.6450 6.7337 6.9536 6.9917 7.0736 7.1458 7.1619 7.2545 7.2545 7.3080 7.5438 7.6995 7.7673 7.8989 7.9074 7.9581 8.0576 8.0610 8.1580 8.2474 8.3151 8.3815 8.5091 8.5567 8.6401 8.7849 8.9150 8.9513 9.0614 9.0848 9.0997 9.2221 9.2959 9.3362 9.4189 9.4980 9.5944 9.6537 9.6764 9.7616 9.8644 9.9034 9.9119 9.9406 10.1349 10.2482 -17.8318 -13.9819 -11.8264 -10.5794 -9.2739 -6.9536 -6.5317 -6.3444 -6.0141 -5.4959 -5.3213 -4.9883 -4.6602 -4.6487 -4.4780 -4.1533 -4.0309 -3.9828 -3.4936 -3.4342 -3.3308 -3.2666 -3.2591 -3.1632 -2.8193 -2.7067 -2.6455 -2.5398 -2.5217 -2.5151 -2.4621 -2.4278 -2.3704 -2.2529 -2.2311 -2.1418 -2.0927 -2.0657 -2.0524 -2.0103 -1.8969 -1.7623 -1.7297 -1.7266 -1.6939 -1.6679 -1.6509 -1.6193 -1.5715 -1.5435 -1.4891 -1.4876 -1.4696 -1.4657 -1.4409 -1.3984 -1.3805 -1.3691 -1.3175 -1.2807 -1.2797 -1.2278 -1.2211 -1.2003 -1.1828 -1.0419 -0.9912 -0.9725 -0.9617 -0.9482 -0.9257 -0.9202 -0.9173 -0.9101 -0.8995 -0.8145 -0.8031 -0.7489 -0.7334 -0.7120 -0.6790 -0.6409 -0.5835 -0.5774 -0.5360 -0.5190 -0.5043 -0.4818 -0.4714 -0.4636 -0.4270 -0.4080 -0.4025 -0.3676 -0.3564 -0.3524 -0.3162 -0.2211 -0.2074 -0.1825 -0.1631 -0.1550 -0.1435 -0.1363 -0.1214 -0.1107 -0.0820 -0.0654 -0.0394 0.0003 0.0186 0.0567 0.0815 0.0881 0.0929 0.1021 0.1113 0.1196 0.1354 0.1435 0.1524 0.1675 0.1849 0.2042 0.2267 0.2358 0.2388 0.2501 0.2759 0.2866 0.2952 0.3085 0.3139 0.3316 0.3384 0.3452 0.3524 0.3658 0.3774 0.3879 0.3958 0.4010 0.4070 0.4167 0.4214 0.4387 0.4427 0.4725 0.4939 0.5030 0.5041 0.5095 0.5218 0.5459 0.5714 0.5739 0.5865 0.5920 0.5962 0.6038 0.6085 0.6157 0.6284 0.6507 0.6612 0.6792 0.7402 0.7474 0.8207 0.8835 0.8936 0.9030 0.9269 0.9376 0.9444 0.9551 0.9603 0.9802 0.9942 0.9975 1.0160 1.0231 1.0354 1.0404 1.0899 1.1237 1.1458 1.1570 1.1810 1.1865 1.2132 1.2382 1.2574 1.2756 1.2906 1.2948 1.3062 1.3148 1.3296 1.3332 1.3484 1.3549 1.3700 1.3925 1.3980 1.4106 1.4182 1.4359 1.4517 1.4658 1.4693 1.4909 1.4999 1.5073 1.5186 1.5403 1.5499 1.5604 1.5771 1.5892 1.5933 1.5981 1.6231 1.6341 1.6386 1.6480 1.7047 1.7762 1.7992 1.8092 1.8174 1.8228 1.8317 1.8446 1.8616 1.8763 1.8891 1.8937 1.9054 1.9240 1.9279 1.9381 1.9408 1.9583 1.9694 1.9851 1.9937 2.0188 2.0261 2.0393 2.0465 2.0515 2.0565 2.0625 2.0703 2.0728 2.0820 2.0849 2.1063 2.1117 2.1655 2.1714 2.1909 2.2093 2.2134 2.2200 2.2263 2.2353 2.3591 2.3615 2.4339 2.4567 2.4928 2.4984 2.6646 2.8131 2.9480 2.9547 3.1039 3.3215 3.3381 3.3714 3.5843 3.7467 4.0062 4.0293 4.1514 4.2010 4.3682 4.5035 4.6023 4.8640 5.1652 5.1901 5.3122 5.3908 5.4836 5.5772 5.8105 5.8399 5.9496 6.0292 6.1015 6.1571 6.3502 6.3701 6.5213 6.8021 6.9164 7.1035 7.1883 7.4912 7.5971 7.7009 7.9622 8.1055 8.1838 8.2707 8.3419 8.4062 8.5821 8.6452 8.7061 8.7373 8.7851 8.8455 8.9315 8.9982 9.1108 9.1550 9.1864 9.2347 9.2891 9.3535 9.4645 9.5272 9.6083 9.6632 9.7153 9.7917 10.0026 10.0204 10.2905 10.3886 10.5054 10.5934 10.6369 10.7255 -17.8317 -13.9825 -11.8237 -10.5791 -9.2813 -6.9600 -6.5132 -6.3425 -6.0146 -5.4954 -5.3196 -4.9915 -4.6645 -4.6445 -4.4780 -4.1705 -4.0502 -3.9505 -3.4925 -3.4378 -3.3353 -3.2660 -3.2599 -3.1724 -2.7918 -2.7237 -2.6475 -2.5420 -2.5245 -2.5092 -2.4619 -2.4333 -2.3665 -2.2514 -2.2344 -2.1314 -2.0937 -2.0636 -2.0494 -2.0138 -1.9012 -1.7614 -1.7286 -1.7253 -1.6980 -1.6670 -1.6498 -1.6186 -1.5720 -1.5419 -1.4904 -1.4867 -1.4672 -1.4657 -1.4441 -1.3968 -1.3845 -1.3687 -1.3185 -1.2814 -1.2785 -1.2260 -1.2209 -1.2016 -1.1827 -1.0401 -0.9899 -0.9712 -0.9644 -0.9514 -0.9253 -0.9211 -0.9160 -0.9106 -0.8999 -0.8141 -0.8025 -0.7502 -0.7315 -0.7131 -0.6782 -0.6417 -0.5837 -0.5770 -0.5382 -0.5168 -0.5043 -0.4822 -0.4704 -0.4627 -0.4275 -0.4088 -0.4012 -0.3679 -0.3556 -0.3518 -0.3144 -0.2226 -0.2071 -0.1809 -0.1626 -0.1554 -0.1429 -0.1373 -0.1220 -0.1123 -0.0813 -0.0644 -0.0393 0.0052 0.0195 0.0567 0.0795 0.0854 0.0926 0.1011 0.1106 0.1195 0.1310 0.1458 0.1529 0.1676 0.1839 0.2020 0.2276 0.2366 0.2376 0.2495 0.2738 0.2850 0.2961 0.3074 0.3159 0.3317 0.3385 0.3443 0.3532 0.3640 0.3789 0.3862 0.3996 0.4044 0.4093 0.4165 0.4208 0.4390 0.4406 0.4745 0.4940 0.5022 0.5054 0.5090 0.5223 0.5429 0.5715 0.5733 0.5890 0.5919 0.5939 0.6045 0.6065 0.6162 0.6293 0.6522 0.6573 0.6797 0.7404 0.7469 0.8099 0.8814 0.8951 0.9039 0.9293 0.9394 0.9464 0.9544 0.9627 0.9815 0.9944 0.9981 1.0137 1.0233 1.0335 1.0410 1.0977 1.1233 1.1446 1.1552 1.1819 1.1855 1.2169 1.2375 1.2620 1.2748 1.2878 1.2952 1.3069 1.3193 1.3260 1.3335 1.3482 1.3545 1.3688 1.3924 1.3980 1.4123 1.4186 1.4364 1.4514 1.4658 1.4713 1.4883 1.4990 1.5062 1.5163 1.5391 1.5495 1.5635 1.5784 1.5859 1.5940 1.6018 1.6206 1.6332 1.6379 1.6482 1.7075 1.7739 1.8002 1.8081 1.8155 1.8248 1.8333 1.8447 1.8603 1.8763 1.8898 1.8925 1.9060 1.9220 1.9280 1.9390 1.9421 1.9557 1.9671 1.9858 1.9939 2.0174 2.0279 2.0385 2.0477 2.0548 2.0592 2.0608 2.0673 2.0755 2.0844 2.0857 2.1033 2.1123 2.1640 2.1700 2.1926 2.2079 2.2133 2.2201 2.2288 2.2331 2.3596 2.3613 2.4334 2.4616 2.4930 2.5004 2.6547 2.8129 2.9479 2.9536 3.1024 3.3144 3.3401 3.3691 3.6090 3.7456 4.0044 4.0340 4.1504 4.1838 4.3573 4.5031 4.6054 4.8826 5.1699 5.1886 5.3104 5.3974 5.4779 5.5859 5.7881 5.8223 5.9179 6.0021 6.0735 6.1587 6.3569 6.3807 6.5428 6.7204 6.9354 7.0709 7.3957 7.5134 7.6062 7.7634 7.9206 8.1272 8.2204 8.3077 8.3532 8.4657 8.5626 8.5988 8.6297 8.7387 8.7821 8.8594 8.8998 8.9613 9.0333 9.1199 9.2016 9.2280 9.2914 9.4540 9.4651 9.5575 9.6530 9.7200 9.8052 9.8194 9.9754 10.0238 10.2408 10.3658 10.4858 10.6146 10.6864 10.8573 -17.8317 -13.9834 -11.8200 -10.5828 -9.2803 -6.9540 -6.5150 -6.3471 -6.0098 -5.5104 -5.3211 -4.9751 -4.6643 -4.6531 -4.4927 -4.1780 -4.0365 -3.9276 -3.4777 -3.4482 -3.3635 -3.2652 -3.2627 -3.1597 -2.7925 -2.7217 -2.6352 -2.5300 -2.5243 -2.5193 -2.4524 -2.4414 -2.3720 -2.2503 -2.2354 -2.1554 -2.0938 -2.0700 -2.0606 -1.9976 -1.8786 -1.7628 -1.7333 -1.7195 -1.7019 -1.6674 -1.6564 -1.6202 -1.5725 -1.5435 -1.4887 -1.4860 -1.4692 -1.4646 -1.4411 -1.3976 -1.3806 -1.3690 -1.3182 -1.2829 -1.2778 -1.2275 -1.2201 -1.2003 -1.1827 -1.0407 -0.9902 -0.9722 -0.9653 -0.9484 -0.9254 -0.9208 -0.9158 -0.9107 -0.9017 -0.8127 -0.8010 -0.7509 -0.7313 -0.7138 -0.6789 -0.6408 -0.5822 -0.5746 -0.5383 -0.5179 -0.5020 -0.4823 -0.4718 -0.4646 -0.4258 -0.4072 -0.4023 -0.3674 -0.3566 -0.3530 -0.3174 -0.2197 -0.2083 -0.1796 -0.1622 -0.1557 -0.1463 -0.1372 -0.1223 -0.1109 -0.0768 -0.0608 -0.0463 0.0013 0.0180 0.0556 0.0842 0.0884 0.0923 0.1010 0.1094 0.1170 0.1355 0.1463 0.1517 0.1679 0.1847 0.2018 0.2278 0.2375 0.2399 0.2469 0.2738 0.2864 0.2930 0.3058 0.3190 0.3300 0.3378 0.3446 0.3539 0.3674 0.3788 0.3881 0.3900 0.4022 0.4068 0.4191 0.4222 0.4391 0.4448 0.4691 0.4927 0.4999 0.5047 0.5077 0.5227 0.5446 0.5717 0.5737 0.5873 0.5916 0.5962 0.6066 0.6089 0.6158 0.6286 0.6534 0.6571 0.6819 0.7401 0.7476 0.8208 0.8836 0.8907 0.9041 0.9267 0.9368 0.9502 0.9525 0.9593 0.9824 0.9931 0.9985 1.0139 1.0278 1.0323 1.0388 1.0885 1.1209 1.1525 1.1576 1.1802 1.1882 1.2163 1.2358 1.2629 1.2706 1.2909 1.2967 1.3061 1.3128 1.3275 1.3355 1.3488 1.3543 1.3695 1.3911 1.3991 1.4114 1.4220 1.4269 1.4588 1.4675 1.4683 1.4900 1.4977 1.5058 1.5165 1.5418 1.5510 1.5596 1.5811 1.5852 1.5945 1.5986 1.6207 1.6357 1.6385 1.6500 1.7011 1.7751 1.8026 1.8109 1.8163 1.8249 1.8318 1.8429 1.8579 1.8782 1.8898 1.8905 1.9043 1.9231 1.9293 1.9390 1.9423 1.9577 1.9700 1.9864 1.9948 2.0168 2.0268 2.0373 2.0474 2.0511 2.0570 2.0648 2.0699 2.0746 2.0827 2.0843 2.1072 2.1123 2.1642 2.1716 2.1923 2.2073 2.2114 2.2208 2.2281 2.2343 2.3591 2.3615 2.4162 2.4580 2.4959 2.4967 2.6753 2.8131 2.9483 2.9546 3.1038 3.3259 3.3325 3.4045 3.5515 3.7502 3.9983 4.0319 4.0935 4.2205 4.4110 4.5035 4.6018 4.8626 5.1591 5.1912 5.3123 5.3897 5.4553 5.6016 5.7982 5.8193 5.9920 6.0266 6.0930 6.2173 6.3062 6.3714 6.4999 6.6395 6.9255 7.1745 7.4225 7.5374 7.6415 7.7893 7.9238 8.0837 8.1862 8.2844 8.3522 8.4117 8.5183 8.5641 8.6221 8.7163 8.8313 8.8736 8.9223 9.0182 9.0364 9.1125 9.2153 9.2338 9.3158 9.3733 9.4590 9.5485 9.6145 9.6626 9.7325 9.7839 9.8704 10.0157 10.2223 10.3427 10.3936 10.5890 10.6779 10.7927 -17.8317 -13.9835 -11.8200 -10.5829 -9.2805 -6.9515 -6.4774 -6.0166 -5.8058 -5.7965 -5.7442 -5.3188 -4.5425 -4.4527 -4.4375 -4.3579 -4.0368 -3.9385 -3.5156 -3.5105 -3.5062 -3.2975 -2.8658 -2.8225 -2.7716 -2.7219 -2.6740 -2.6649 -2.6509 -2.5690 -2.1625 -2.1330 -2.1311 -2.1280 -2.1031 -2.1002 -2.0489 -1.9689 -1.9648 -1.9273 -1.9156 -1.9138 -1.9024 -1.8888 -1.8858 -1.8802 -1.8338 -1.8251 -1.7259 -1.5024 -1.5011 -1.4912 -1.4771 -1.4709 -1.4378 -1.3622 -1.3607 -1.3447 -1.2876 -1.2787 -1.2744 -1.2619 -1.2597 -1.2256 -1.1019 -1.0871 -1.0831 -1.0325 -1.0301 -1.0214 -1.0032 -0.9942 -0.9910 -0.7621 -0.7600 -0.7562 -0.7549 -0.7434 -0.7397 -0.7364 -0.7304 -0.7131 -0.5538 -0.5514 -0.5424 -0.5383 -0.5372 -0.5318 -0.4683 -0.4619 -0.4575 -0.3516 -0.3496 -0.3449 -0.2568 -0.2525 -0.2515 -0.2119 -0.1994 -0.1926 -0.1256 -0.1228 -0.1171 -0.1082 -0.1057 -0.0915 -0.0504 -0.0491 -0.0409 -0.0083 -0.0054 -0.0009 0.0118 0.0133 0.0266 0.1495 0.1757 0.1877 0.1943 0.1978 0.2343 0.2675 0.2735 0.2789 0.2862 0.2877 0.2935 0.3015 0.3039 0.3109 0.3240 0.3284 0.3321 0.4049 0.4098 0.4127 0.4492 0.4538 0.4549 0.4596 0.4645 0.4679 0.4689 0.4711 0.4832 0.4960 0.5032 0.5070 0.5367 0.5385 0.5412 0.5498 0.5566 0.5622 0.6105 0.6136 0.6231 0.6267 0.6562 0.6614 0.6917 0.7072 0.7123 0.7626 0.7693 0.7762 0.7827 0.7849 0.7883 0.7907 0.8057 0.8100 0.8127 0.8221 0.8734 0.9077 0.9114 0.9219 0.9419 0.9449 0.9495 0.9534 0.9549 0.9645 0.9670 0.9708 0.9942 0.9984 0.9994 1.0117 1.0239 1.0263 1.0632 1.1957 1.1973 1.1995 1.2563 1.2703 1.3190 1.3551 1.3568 1.3977 1.4007 1.4064 1.4130 1.4165 1.4196 1.4277 1.4583 1.4598 1.4683 1.5493 1.5501 1.5587 1.5603 1.5627 1.5645 1.5814 1.5883 1.6009 1.6259 1.6285 1.6470 1.6504 1.6527 1.6585 1.6605 1.6625 1.6819 1.7062 1.7115 1.7586 1.7621 1.7658 1.7803 1.8040 1.8074 1.8322 1.8404 1.8479 1.8602 1.9095 1.9174 1.9217 1.9232 1.9269 1.9298 1.9362 1.9370 1.9395 1.9428 1.9518 2.0546 2.0568 2.0614 2.0764 2.0779 2.0802 2.0861 2.0891 2.0904 2.1239 2.1283 2.1393 2.1897 2.2113 2.2122 2.2143 2.2198 2.2218 2.2707 2.9262 2.9529 2.9908 3.1118 3.1540 3.4288 3.4499 3.4512 3.4609 3.4624 3.4685 3.4848 3.9316 3.9364 3.9545 3.9620 3.9631 3.9747 4.3493 4.3999 4.5515 5.0854 5.0988 5.1080 5.1160 5.1268 5.1445 5.1646 5.1960 5.5060 6.2524 6.4654 6.7501 6.9136 6.9238 6.9441 6.9717 6.9911 7.0782 7.2461 7.3966 7.5283 7.7573 7.8992 7.9405 8.1081 8.2182 8.3057 8.3701 8.5450 8.5960 8.8233 8.8457 8.9373 8.9922 9.0254 9.0675 9.1493 9.2387 9.3580 9.4198 9.5103 9.6048 9.6501 9.7031 9.7724 9.8480 9.8859 9.9296 10.0469 10.1286 10.1692 10.2047 10.2325 10.2916 10.3852 10.5974</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 0.99996 0.99995 0.99965 0.99894 0.98816 0.98092 0.94749 0.85616 0.81688 0.36769 0.27933 0.17437 0.15807 0.13478 0.06590 0.05296 0.04865 0.02221 0.01683 0.00904 0.00285 0.00125 0.00077 0.00005 0.00004 0.00002 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99997 0.99984 0.99864 0.98585 0.93354 0.81497 0.75214 0.55145 0.22732 0.17648 0.07922 0.06197 0.00909 0.00194 0.00014 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99999 0.99996 0.99979 0.99860 0.98798 0.93326 0.80616 0.76956 0.53975 0.25657 0.17434 0.07300 0.05496 0.01256 0.00271 0.00013 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99999 0.99996 0.99984 0.99895 0.99112 0.92132 0.80606 0.79743 0.57128 0.24117 0.15994 0.07311 0.05366 0.00979 0.00177 0.00011 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99983 0.99930 0.99776 0.98811 0.47480 0.33114 0.26159 0.23857 0.18896 0.15340 0.09294 0.08729 0.07004 0.05142 0.01981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="192"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">0.012519 0.007016 0.233102 -0.003324 0.008103 0.208540 -0.006108 0.012043 0.210825 -0.014005 -0.001300 0.226755 0.010516 0.021943 0.196490 -0.004935 0.016378 0.203150 -0.018022 -0.012432 0.194388 0.003673 -0.019063 0.216873 0.013553 -0.007185 0.200382 0.013742 0.010011 0.200112 -0.015508 -0.019546 0.192532 -0.005971 -0.018640 0.245524 0.007822 0.006471 -0.141479 -0.002949 0.003583 -0.168667 -0.009662 -0.002672 -0.165416 0.004564 0.006697 -0.135531 0.041895 0.054028 -0.075426 -0.016212 0.054065 -0.150097 0.033869 0.002257 -0.177548 0.003534 0.002768 -0.142092 0.037752 -0.045921 -0.078295 -0.046524 -0.001759 -0.073950 -0.028528 -0.051535 -0.164827 -0.002968 -0.019351 -0.169340 0.004427 -0.000761 0.008014 -0.018929 0.005907 -0.006051 -0.014840 -0.011435 0.005504 0.007181 -0.018908 0.027375 0.002911 -0.001864 0.021680 0.013981 -0.007458 0.040921 -0.010137 0.015541 0.006311 0.005137 0.000324 0.033366 -0.005334 0.024344 0.018489 0.010155 0.002266 0.025913 0.002894 -0.002491 0.016844 0.004734 -0.008564 -0.002141 -0.011587 0.022412 0.004055 -0.020585 0.000515 -0.021260 -0.008096 0.006246 -0.050689 0.008196 -0.006557 -0.012085 0.029768 -0.001088 0.017160 0.002306 -0.019686 0.004725 -0.006287 0.002912 0.027341 -0.006787 -0.001625 0.011930 0.005483 0.001703 -0.021795 0.002051 -0.003803 -0.121502 0.003989 -0.010630 -0.008430 0.009576 0.008140 -0.045671 -0.007360 -0.008281 -0.067695 -0.001098 -0.004499 -0.081035 0.006298 -0.006582 -0.042723 0.001165 0.002049 -0.054788 0.005524 -0.001038 -0.040978 0.003352 -0.009181 -0.085982 0.006371 -0.002705 -0.023617 0.005778 0.003741 -0.083104 -0.000903 0.006966 -0.068776 -0.007345 -0.000410 -0.030624 0.001545 -0.010653 -0.069559 -0.003274 0.011400 -0.074259 -0.019414 0.009462 -0.073209 0.018851 0.020556 -0.057521 -0.044523 -0.004422 -0.045761 0.016108 -0.007801 0.033622 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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">-337.45104665</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-337.38525496</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-337.41815081</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.9082</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5127348E-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="9.33312724"
                        xFract="0.99971245"
                        y3="1.24311046"
                        yFract="0.16656275"
                        z3="4.03140645"
                        zFract="0.20157032"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18787387"
                        xFract="0.33429956"
                        y3="7.4597961"
                        yFract="0.99952836"
                        z3="4.03088027"
                        zFract="0.20154401"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87565428"
                        xFract="0.16694554"
                        y3="2.48884458"
                        yFract="0.33347704"
                        z3="4.02718003"
                        zFract="0.201359"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03167463"
                        xFract="0.50029308"
                        y3="1.24742534"
                        yFract="0.1671409"
                        z3="4.0316887"
                        zFract="0.20158443"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18655052"
                        xFract="0.83365246"
                        y3="0.00384689"
                        yFract="0.00051544"
                        z3="4.03392509"
                        zFract="0.20169625"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17126817"
                        xFract="0.66426256"
                        y3="2.50579793"
                        yFract="0.3357486"
                        z3="4.07581661"
                        zFract="0.20379083"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87739096"
                        xFract="0.00072526"
                        y3="4.97296157"
                        yFract="0.66632064"
                        z3="4.03100693"
                        zFract="0.20155035"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04684477"
                        xFract="0.33537336"
                        y3="3.73539673"
                        yFract="0.50050094"
                        z3="4.06931966"
                        zFract="0.20346598"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03095438"
                        xFract="0.16709941"
                        y3="6.21963717"
                        yFract="0.83336108"
                        z3="4.03025207"
                        zFract="0.2015126"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17148415"
                        xFract="0.49984888"
                        y3="4.96031452"
                        yFract="0.66462608"
                        z3="4.06803305"
                        zFract="0.20340165"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33385169"
                        xFract="0.83322728"
                        y3="3.72942818"
                        yFract="0.49970122"
                        z3="4.02513679"
                        zFract="0.20125684"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33794324"
                        xFract="0.66678974"
                        y3="6.22086695"
                        yFract="0.83352585"
                        z3="4.02767808"
                        zFract="0.2013839"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00187118"
                        xFract="0.00002551"
                        y3="0.00286013"
                        yFract="0.00038322"
                        z3="6.04173472"
                        zFract="0.30208674"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.15642218"
                        xFract="0.16706603"
                        y3="1.24129961"
                        yFract="0.16632012"
                        z3="6.02866026"
                        zFract="0.30143301"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.29974108"
                        xFract="0.33295237"
                        y3="2.47751236"
                        yFract="0.33195865"
                        z3="6.01201455"
                        zFract="0.30060073"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.61967894"
                        xFract="0.50054755"
                        y3="7.45823262"
                        yFract="0.99931887"
                        z3="6.0314214"
                        zFract="0.30157107"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46591809"
                        xFract="0.66830779"
                        y3="1.2237141"
                        yFract="0.16396386"
                        z3="6.02604878"
                        zFract="0.30130244"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64164338"
                        xFract="0.83679472"
                        y3="2.47723826"
                        yFract="0.33192193"
                        z3="6.01722324"
                        zFract="0.30086116"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.1605422"
                        xFract="0.00064328"
                        y3="3.7325669"
                        yFract="0.50012177"
                        z3="6.02104015"
                        zFract="0.30105201"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.30083975"
                        xFract="0.16440199"
                        y3="4.99530488"
                        yFract="0.66931439"
                        z3="6.01971521"
                        zFract="0.30098576"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.45934623"
                        xFract="0.33143213"
                        y3="6.24075035"
                        yFract="0.83619"
                        z3="6.01960817"
                        zFract="0.30098041"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.47106145"
                        xFract="0.5010907"
                        y3="3.72861065"
                        yFract="0.49959168"
                        z3="6.25838011"
                        zFract="0.31291901"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.6434747"
                        xFract="0.66893676"
                        y3="4.98596428"
                        yFract="0.66806285"
                        z3="6.00128547"
                        zFract="0.30006427"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.77799516"
                        xFract="0.83382333"
                        y3="6.22186096"
                        yFract="0.83365904"
                        z3="6.03584359"
                        zFract="0.30179218"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.98002081"
                        xFract="0.41932719"
                        y3="0.63445549"
                        yFract="0.08500986"
                        z3="9.11053069"
                        zFract="0.45552653"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.66752475"
                        xFract="0.2018365"
                        y3="1.60754925"
                        yFract="0.21539343"
                        z3="9.81171391"
                        zFract="0.4905857"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.15702288"
                        xFract="0.39365695"
                        y3="1.32420235"
                        yFract="0.17742815"
                        z3="10.75184644"
                        zFract="0.53759232"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.0851413"
                        xFract="0.22838893"
                        y3="3.66659475"
                        yFract="0.49128225"
                        z3="9.6880626"
                        zFract="0.48440313"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.96812069"
                        xFract="0.26591841"
                        y3="2.90372029"
                        yFract="0.3890657"
                        z3="8.09673088"
                        zFract="0.40483654"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.20945036"
                        xFract="0.60369922"
                        y3="1.74388727"
                        yFract="0.23366118"
                        z3="8.55965894"
                        zFract="0.42798295"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.29635112"
                        xFract="0.55255694"
                        y3="2.65778585"
                        yFract="0.35611326"
                        z3="10.09060503"
                        zFract="0.50453025"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.91913528"
                        xFract="0.37551556"
                        y3="4.64706034"
                        yFract="0.62265356"
                        z3="8.48687707"
                        zFract="0.42434385"/>
                  <atom elementType="H"
                        id="a57"
                        x3="8.53395678"
                        xFract="0.76981766"
                        y3="3.29046156"
                        yFract="0.44088466"
                        z3="8.62241764"
                        zFract="0.43112088"/>
                  <atom elementType="H"
                        id="a58"
                        x3="7.81033324"
                        xFract="0.62176371"
                        y3="4.24705575"
                        yFract="0.56905746"
                        z3="9.96726366"
                        zFract="0.49836318"/>
                  <atom elementType="H"
                        id="a59"
                        x3="8.2406223"
                        xFract="0.61860594"
                        y3="5.03947306"
                        yFract="0.67523243"
                        z3="8.40308827"
                        zFract="0.42015441"/>
                  <atom elementType="C"
                        id="a60"
                        x3="3.76050967"
                        xFract="0.33508161"
                        y3="1.51175384"
                        yFract="0.20255793"
                        z3="9.74051545"
                        zFract="0.48702577"/>
                  <atom elementType="C"
                        id="a61"
                        x3="4.37808826"
                        xFract="0.32291879"
                        y3="2.76298129"
                        yFract="0.37020826"
                        z3="9.12493648"
                        zFract="0.45624682"/>
                  <atom elementType="C"
                        id="a62"
                        x3="5.89256589"
                        xFract="0.50450769"
                        y3="2.67562282"
                        yFract="0.35850321"
                        z3="9.05996053"
                        zFract="0.45299803"/>
                  <atom elementType="C"
                        id="a63"
                        x3="7.85325277"
                        xFract="0.6353571"
                        y3="4.11849106"
                        yFract="0.55183125"
                        z3="8.86928862"
                        zFract="0.44346443"/>
                  <atom elementType="N"
                        id="a64"
                        x3="6.50734726"
                        xFract="0.49918047"
                        y3="3.8199728"
                        yFract="0.51183318"
                        z3="8.32713795"
                        zFract="0.4163569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" 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 a10" order="S"/>
                  <bond atomRefs2="a3 a5" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" 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 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a56 a64" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="C4H11NNi48">
                  <atomArray count="4 11 1 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2879.332700000002</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
