<?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">2022-04-06T10:09:58.000</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="9.33477317"
                        xFract="0.99973387"
                        y3="1.24564157"
                        yFract="0.16690189"
                        z3="4.0340272"
                        zFract="0.20170136"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18876556"
                        xFract="0.33423311"
                        y3="7.46233247"
                        yFract="0.9998682"
                        z3="4.0300592"
                        zFract="0.20150296"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.8798861"
                        xFract="0.16729814"
                        y3="2.49091124"
                        yFract="0.33375395"
                        z3="4.03061"
                        zFract="0.2015305"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03407361"
                        xFract="0.50040767"
                        y3="1.24986998"
                        yFract="0.16746845"
                        z3="4.0306056"
                        zFract="0.20153028"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18770633"
                        xFract="0.83361302"
                        y3="0.00643756"
                        yFract="0.00086256"
                        z3="4.0336674"
                        zFract="0.20168337"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17323025"
                        xFract="0.6642519"
                        y3="2.50935541"
                        yFract="0.33622526"
                        z3="4.0785658"
                        zFract="0.20392829"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87854671"
                        xFract="0.00077811"
                        y3="4.97417459"
                        yFract="0.66648317"
                        z3="4.0310494"
                        zFract="0.20155247"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04794773"
                        xFract="0.33539694"
                        y3="3.73695515"
                        yFract="0.50070975"
                        z3="4.0701464"
                        zFract="0.20350732"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03110685"
                        xFract="0.1670477"
                        y3="6.2206731"
                        yFract="0.83349988"
                        z3="4.028076"
                        zFract="0.2014038"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.17292432"
                        xFract="0.49993868"
                        y3="4.96146852"
                        yFract="0.6647807"
                        z3="4.0680154"
                        zFract="0.20340077"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.3368724"
                        xFract="0.83353539"
                        y3="3.73006114"
                        yFract="0.49978603"
                        z3="4.0263114"
                        zFract="0.20131557"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33840544"
                        xFract="0.66676292"
                        y3="6.22206777"
                        yFract="0.83368675"
                        z3="4.0274406"
                        zFract="0.20137203"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.0044371"
                        xFract="0.00012238"
                        y3="0.00585855"
                        yFract="0.00078498"
                        z3="6.040851"
                        zFract="0.30204255"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.16080191"
                        xFract="0.16723054"
                        y3="1.24642992"
                        yFract="0.16700752"
                        z3="6.0320616"
                        zFract="0.30160308"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30516393"
                        xFract="0.33337057"
                        y3="2.48066276"
                        yFract="0.33238077"
                        z3="6.01802"
                        zFract="0.300901"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.6220947"
                        xFract="0.50055253"
                        y3="7.46234254"
                        yFract="0.99986955"
                        z3="6.02626"
                        zFract="0.301313"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.4695449"
                        xFract="0.66842147"
                        y3="1.22829899"
                        yFract="0.16457818"
                        z3="6.0269132"
                        zFract="0.30134566"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64279704"
                        xFract="0.83647844"
                        y3="2.48395752"
                        yFract="0.33282223"
                        z3="6.0234592"
                        zFract="0.30117296"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.16578008"
                        xFract="0.00102256"
                        y3="3.73597776"
                        yFract="0.50057879"
                        z3="6.0270838"
                        zFract="0.30135419"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.3026195"
                        xFract="0.16445316"
                        y3="4.99762374"
                        yFract="0.66962509"
                        z3="6.0192702"
                        zFract="0.30096351"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.46041251"
                        xFract="0.33122535"
                        y3="6.24568372"
                        yFract="0.83685102"
                        z3="6.0148662"
                        zFract="0.30074331"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46732187"
                        xFract="0.50029045"
                        y3="3.73407849"
                        yFract="0.50032431"
                        z3="6.2720274"
                        zFract="0.31360137"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64690976"
                        xFract="0.66941811"
                        y3="4.98472907"
                        yFract="0.66789735"
                        z3="6.0013038"
                        zFract="0.30006519"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.78050898"
                        xFract="0.83390624"
                        y3="6.22497749"
                        yFract="0.83407662"
                        z3="6.0340962"
                        zFract="0.30170481"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.07455354"
                        xFract="0.31474347"
                        y3="2.35927372"
                        yFract="0.31611601"
                        z3="8.2306406"
                        zFract="0.41153203"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.10123648"
                        xFract="0.24724635"
                        y3="3.41299462"
                        yFract="0.4573027"
                        z3="9.674342"
                        zFract="0.4837171"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.30658877"
                        xFract="0.38935457"
                        y3="1.64747808"
                        yFract="0.22074344"
                        z3="9.8447536"
                        zFract="0.49223768"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.51495776"
                        xFract="0.63631132"
                        y3="1.78625277"
                        yFract="0.23933768"
                        z3="8.6201418"
                        zFract="0.43100709"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.48893684"
                        xFract="0.5689589"
                        y3="2.74652803"
                        yFract="0.36800371"
                        z3="10.1227326"
                        zFract="0.50613663"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.74630895"
                        xFract="0.35906024"
                        y3="4.59333889"
                        yFract="0.61545549"
                        z3="8.4761818"
                        zFract="0.42380909"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.54889529"
                        xFract="0.74451368"
                        y3="3.69403907"
                        yFract="0.49495948"
                        z3="8.6526142"
                        zFract="0.43263071"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.67109833"
                        xFract="0.58336028"
                        y3="4.57912769"
                        yFract="0.61355135"
                        z3="9.9532232"
                        zFract="0.49766116"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.97730249"
                        xFract="0.56634221"
                        y3="5.36351132"
                        yFract="0.71864989"
                        z3="8.35559"
                        zFract="0.4177795"/>
                  <atom elementType="C"
                        id="a58"
                        x3="4.55295651"
                        xFract="0.35967157"
                        y3="2.51726675"
                        yFract="0.33728529"
                        z3="9.2191818"
                        zFract="0.46095909"/>
                  <atom elementType="C"
                        id="a59"
                        x3="6.05857114"
                        xFract="0.52458875"
                        y3="2.66340967"
                        yFract="0.35686679"
                        z3="9.1083754"
                        zFract="0.45541877"/>
                  <atom elementType="C"
                        id="a60"
                        x3="7.74323899"
                        xFract="0.60290393"
                        y3="4.4123581"
                        yFract="0.59120611"
                        z3="8.8626024"
                        zFract="0.44313012"/>
                  <atom elementType="N"
                        id="a61"
                        x3="6.46653368"
                        xFract="0.49080035"
                        y3="3.87436854"
                        yFract="0.51912159"
                        z3="8.3328516"
                        zFract="0.41664258"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 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 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 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 a30" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" 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 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" 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 a45" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" 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 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C3H9NNi48">
                  <atomArray count="3 9 1 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2867.3220000000024</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">506.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE 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 9 3 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1680">-17.8997 -13.3996 -11.2057 -9.9842 -6.9740 -6.7933 -6.3702 -6.1700 -5.3787 -5.0568 -4.2996 -4.2701 -4.2666 -4.2519 -4.2469 -4.2341 -4.1911 -3.8342 -3.7439 -3.5584 -3.3086 -3.2180 -3.2121 -3.2066 -3.1994 -3.1729 -3.1034 -3.0741 -2.8644 -2.8618 -2.8541 -2.7554 -2.7443 -2.7419 -2.3976 -2.3583 -2.3574 -2.2914 -2.2031 -2.1941 -2.1940 -2.1809 -2.1761 -2.1740 -2.1646 -2.1594 -2.1387 -2.1268 -2.1245 -1.9980 -1.8904 -1.8872 -1.8564 -1.8561 -1.8220 -1.8122 -1.8080 -1.8041 -1.8025 -1.7760 -1.7719 -1.7665 -1.7091 -1.7067 -1.7047 -1.6790 -1.6774 -1.6109 -1.6105 -1.5656 -1.5600 -1.5570 -1.5549 -1.5501 -1.5465 -1.5453 -1.4757 -1.3844 -1.3652 -1.3633 -1.3629 -1.3562 -1.3551 -1.3535 -1.3139 -1.2374 -1.2176 -1.2143 -1.2118 -1.1807 -1.1730 -0.9702 -0.9483 -0.9432 -0.9423 -0.9375 -0.9310 -0.9249 -0.9243 -0.9207 -0.9046 -0.8805 -0.8786 -0.8661 -0.8642 -0.8339 -0.8234 -0.8185 -0.7908 -0.7749 -0.7739 -0.7727 -0.7710 -0.7704 -0.7670 -0.7508 -0.7376 -0.7282 -0.7241 -0.7116 -0.6968 -0.6402 -0.6385 -0.6278 -0.6272 -0.6127 -0.6093 -0.6052 -0.5950 -0.5946 -0.5925 -0.5531 -0.5327 -0.5290 -0.5001 -0.4951 -0.4178 -0.4171 -0.3609 -0.3557 -0.3539 -0.3221 -0.3197 -0.3106 -0.3092 -0.2892 -0.2845 -0.2834 -0.2733 -0.2732 -0.2397 -0.2355 -0.2314 -0.2233 -0.1955 -0.1920 -0.1235 -0.1175 -0.1073 -0.0776 -0.0749 -0.0711 0.0734 0.0742 0.0823 0.0856 0.0868 0.0889 0.0947 0.0980 0.1011 0.1032 0.1270 0.1322 0.1452 0.1527 0.1609 0.1646 0.1716 0.2768 0.2885 0.3125 0.4193 0.4234 0.4320 0.4334 0.4346 0.4370 0.4411 0.4466 0.4848 0.4854 0.4989 0.5003 0.5940 0.5950 0.6918 0.6969 0.7091 0.7171 0.7233 0.7314 0.7478 0.7527 0.7587 0.7601 0.7644 0.7668 0.7730 0.7759 0.7804 0.7819 0.7841 0.7909 0.8221 0.8320 0.8526 0.8538 0.8565 0.8663 0.8824 0.9194 0.9518 0.9549 0.9600 0.9633 0.9659 0.9735 0.9747 0.9817 0.9921 0.9929 0.9951 1.0006 1.0018 1.0038 1.0091 1.0110 1.0130 1.0320 1.0352 1.0369 1.0409 1.0413 1.0524 1.0557 1.0573 1.0594 1.0609 1.0654 1.0660 1.1145 1.1164 1.1232 1.1240 1.1275 1.1308 1.1402 1.1428 1.1846 1.1869 1.1891 1.3439 1.3482 1.3535 1.3788 1.3790 1.3791 1.3969 2.0566 2.0915 2.1079 2.1156 2.1385 2.1542 2.3664 2.4062 2.4150 2.5430 3.6054 3.6190 3.6275 4.1316 4.1956 4.2171 4.2507 4.2547 4.2649 4.2801 4.2914 4.3766 4.3864 4.3968 4.6132 4.6652 5.8521 6.0206 6.1361 6.1665 6.2589 6.3178 6.3495 6.5683 6.6021 6.6807 6.7863 6.8064 6.8381 6.8527 6.8554 7.0088 7.0654 7.1579 7.3166 7.5324 7.5548 7.5894 7.6807 7.6812 7.7505 7.7588 7.8581 7.9236 7.9890 8.0716 8.1538 8.2772 8.3160 8.3943 8.4376 8.5862 8.6741 8.6816 8.7828 8.9075 9.0504 -17.8997 -13.4000 -11.2044 -9.9854 -6.9561 -6.5269 -6.3379 -6.1681 -5.5760 -5.1242 -5.0415 -4.7647 -4.7516 -4.2914 -4.2348 -3.7649 -3.6993 -3.6017 -3.5869 -3.4751 -3.4702 -3.4101 -3.1971 -2.9635 -2.9583 -2.9038 -2.8833 -2.8019 -2.7887 -2.7712 -2.7238 -2.7125 -2.6687 -2.5911 -2.4538 -2.4097 -2.4011 -2.3432 -2.3179 -2.2825 -2.2494 -2.2410 -2.2375 -2.2259 -2.2225 -2.2064 -2.1937 -2.1590 -2.1273 -2.0825 -2.0496 -2.0340 -2.0254 -2.0076 -1.9858 -1.9748 -1.9500 -1.9455 -1.9409 -1.9313 -1.9081 -1.7483 -1.6941 -1.6739 -1.6543 -1.6471 -1.6319 -1.6289 -1.6250 -1.6217 -1.6115 -1.5895 -1.5664 -1.5594 -1.4376 -1.4200 -1.3931 -1.3800 -1.3781 -1.3387 -1.3338 -1.2837 -1.2531 -1.2338 -1.2068 -1.2009 -1.1946 -1.1776 -1.1554 -1.1471 -1.0623 -1.0273 -0.9943 -0.9792 -0.9746 -0.9508 -0.9402 -0.9276 -0.9219 -0.9197 -0.8969 -0.8943 -0.8756 -0.8661 -0.7958 -0.7653 -0.7385 -0.7069 -0.6944 -0.6818 -0.6691 -0.6589 -0.6461 -0.6372 -0.6252 -0.6158 -0.6123 -0.6102 -0.5913 -0.5840 -0.5739 -0.5489 -0.5469 -0.5408 -0.5177 -0.4989 -0.4953 -0.4743 -0.4710 -0.4645 -0.4569 -0.4489 -0.4410 -0.4331 -0.4223 -0.4166 -0.4102 -0.4068 -0.3817 -0.3461 -0.3335 -0.3269 -0.3057 -0.3000 -0.2890 -0.2810 -0.2756 -0.2626 -0.2602 -0.2564 -0.2320 -0.2170 -0.2167 -0.2098 -0.1850 -0.1748 -0.1434 -0.1385 -0.1350 -0.1323 -0.1255 -0.1097 -0.0829 -0.0547 -0.0369 0.0580 0.0754 0.1078 0.1122 0.1281 0.1404 0.1518 0.1581 0.1635 0.1737 0.1785 0.1945 0.2028 0.2149 0.2183 0.2398 0.2493 0.2605 0.3280 0.3399 0.3788 0.3833 0.3951 0.4051 0.4389 0.4599 0.4686 0.4769 0.4888 0.5022 0.5183 0.5482 0.5540 0.5604 0.5673 0.5845 0.5969 0.6024 0.6047 0.6121 0.6187 0.6278 0.6380 0.6528 0.6730 0.6870 0.6998 0.7059 0.7149 0.7320 0.7376 0.7403 0.7506 0.7646 0.7714 0.7811 0.8014 0.8171 0.8364 0.8666 0.9188 0.9344 0.9389 0.9533 0.9598 0.9710 0.9717 0.9814 0.9873 0.9910 0.9947 0.9996 1.0135 1.0159 1.0345 1.0350 1.0414 1.0558 1.0666 1.0701 1.0767 1.0805 1.0880 1.0991 1.1060 1.1108 1.1169 1.1204 1.1318 1.1380 1.1484 1.1524 1.1636 1.1777 1.2066 1.2220 1.2348 1.3765 1.3803 1.4020 1.5551 1.5593 1.7178 1.7537 1.7860 1.7918 2.0257 2.0370 2.3667 2.3788 2.4197 2.7967 2.8246 2.9093 3.1342 3.3208 3.6706 3.6935 3.7062 3.7311 3.9241 3.9307 4.1733 4.4995 4.7210 4.7670 4.8655 4.8925 5.0684 5.1370 5.2201 5.3865 5.4907 5.6017 5.7273 5.7590 5.8461 5.9707 6.0263 6.1653 6.2079 6.4964 6.5299 6.5735 6.8335 7.1314 7.2464 7.4727 7.5951 7.8010 7.8301 7.9340 7.9647 8.0295 8.1422 8.2198 8.2362 8.3308 8.3521 8.4320 8.5017 8.5582 8.7275 8.8067 8.8573 8.8965 8.9329 9.0125 9.0821 9.2232 9.3348 -17.8997 -13.4003 -11.2040 -9.9841 -6.9610 -6.5222 -6.3367 -6.1723 -5.5792 -5.1368 -5.0260 -4.7688 -4.7499 -4.2871 -4.2392 -3.7761 -3.6983 -3.6073 -3.5728 -3.4773 -3.4678 -3.4077 -3.1869 -2.9640 -2.9584 -2.9042 -2.8815 -2.8019 -2.7862 -2.7722 -2.7228 -2.7166 -2.6668 -2.5905 -2.4618 -2.4190 -2.3925 -2.3418 -2.3212 -2.2831 -2.2480 -2.2411 -2.2370 -2.2271 -2.2198 -2.2063 -2.1936 -2.1602 -2.1262 -2.0834 -2.0531 -2.0349 -2.0261 -2.0063 -1.9827 -1.9727 -1.9492 -1.9456 -1.9396 -1.9354 -1.9050 -1.7480 -1.6966 -1.6732 -1.6543 -1.6480 -1.6320 -1.6289 -1.6242 -1.6200 -1.6091 -1.5892 -1.5669 -1.5599 -1.4360 -1.4212 -1.3946 -1.3804 -1.3770 -1.3373 -1.3311 -1.2858 -1.2485 -1.2363 -1.2064 -1.2001 -1.1950 -1.1798 -1.1541 -1.1451 -1.0632 -1.0278 -0.9948 -0.9762 -0.9744 -0.9515 -0.9415 -0.9288 -0.9203 -0.9180 -0.8960 -0.8930 -0.8760 -0.8697 -0.7913 -0.7636 -0.7389 -0.7043 -0.6959 -0.6824 -0.6703 -0.6607 -0.6474 -0.6379 -0.6271 -0.6200 -0.6162 -0.6092 -0.5925 -0.5850 -0.5745 -0.5489 -0.5472 -0.5394 -0.5194 -0.4998 -0.4944 -0.4745 -0.4699 -0.4640 -0.4581 -0.4479 -0.4409 -0.4334 -0.4236 -0.4184 -0.4090 -0.4064 -0.3811 -0.3444 -0.3332 -0.3280 -0.3061 -0.2968 -0.2880 -0.2808 -0.2736 -0.2625 -0.2586 -0.2562 -0.2326 -0.2192 -0.2163 -0.2124 -0.1849 -0.1747 -0.1419 -0.1407 -0.1361 -0.1312 -0.1269 -0.1086 -0.0836 -0.0571 -0.0368 0.0556 0.0769 0.1079 0.1127 0.1284 0.1399 0.1528 0.1607 0.1633 0.1736 0.1782 0.1950 0.2052 0.2162 0.2190 0.2371 0.2499 0.2576 0.3257 0.3402 0.3784 0.3843 0.3929 0.4067 0.4386 0.4632 0.4672 0.4779 0.4908 0.5020 0.5187 0.5489 0.5537 0.5610 0.5696 0.5884 0.5970 0.6024 0.6051 0.6112 0.6190 0.6286 0.6377 0.6547 0.6721 0.6859 0.6986 0.7044 0.7143 0.7325 0.7358 0.7422 0.7490 0.7627 0.7725 0.7807 0.8025 0.8155 0.8393 0.8672 0.9185 0.9324 0.9384 0.9527 0.9605 0.9700 0.9727 0.9799 0.9862 0.9926 0.9957 0.9983 1.0130 1.0179 1.0335 1.0360 1.0409 1.0539 1.0672 1.0703 1.0771 1.0824 1.0891 1.1006 1.1052 1.1111 1.1176 1.1195 1.1328 1.1373 1.1466 1.1502 1.1632 1.1791 1.2066 1.2232 1.2357 1.3762 1.3812 1.4047 1.5551 1.5587 1.7163 1.7510 1.7866 1.7939 2.0248 2.0370 2.3638 2.3765 2.4181 2.7944 2.8292 2.9114 3.1447 3.3154 3.6769 3.6865 3.6948 3.7238 3.9213 3.9313 4.1787 4.5286 4.7211 4.7758 4.8648 4.8949 5.0836 5.1191 5.2298 5.3944 5.4891 5.5611 5.6970 5.7264 5.8181 5.9771 6.0249 6.1601 6.2413 6.5315 6.5683 6.5856 6.9384 7.0956 7.2773 7.4181 7.5351 7.7582 7.8597 7.9073 7.9411 7.9949 8.0585 8.1883 8.2446 8.2977 8.3426 8.3933 8.4968 8.5805 8.7315 8.7867 8.8580 8.8925 8.9501 9.0738 9.1601 9.2192 9.3189 -17.8997 -13.4007 -11.2027 -9.9850 -6.9572 -6.5245 -6.3385 -6.1700 -5.5839 -5.1612 -4.9901 -4.7725 -4.7567 -4.2967 -4.2311 -3.7533 -3.6952 -3.6197 -3.5859 -3.4761 -3.4681 -3.3998 -3.2018 -2.9614 -2.9578 -2.9008 -2.8817 -2.7965 -2.7895 -2.7679 -2.7220 -2.7139 -2.6716 -2.5919 -2.4657 -2.4123 -2.4109 -2.3350 -2.3042 -2.2860 -2.2515 -2.2419 -2.2361 -2.2252 -2.2215 -2.2064 -2.1967 -2.1598 -2.1267 -2.0830 -2.0516 -2.0353 -2.0289 -2.0034 -1.9836 -1.9758 -1.9487 -1.9454 -1.9402 -1.9326 -1.9078 -1.7474 -1.6946 -1.6711 -1.6557 -1.6488 -1.6341 -1.6277 -1.6241 -1.6210 -1.6113 -1.5921 -1.5647 -1.5569 -1.4380 -1.4219 -1.3939 -1.3801 -1.3771 -1.3366 -1.3320 -1.2862 -1.2527 -1.2307 -1.2072 -1.2007 -1.1930 -1.1780 -1.1557 -1.1467 -1.0634 -1.0274 -0.9933 -0.9782 -0.9736 -0.9515 -0.9387 -0.9293 -0.9206 -0.9197 -0.8961 -0.8955 -0.8760 -0.8658 -0.7893 -0.7672 -0.7390 -0.7056 -0.6937 -0.6819 -0.6698 -0.6609 -0.6491 -0.6381 -0.6241 -0.6205 -0.6137 -0.6097 -0.5903 -0.5852 -0.5736 -0.5485 -0.5468 -0.5372 -0.5167 -0.4994 -0.4944 -0.4747 -0.4731 -0.4652 -0.4596 -0.4481 -0.4402 -0.4328 -0.4218 -0.4149 -0.4088 -0.4061 -0.3836 -0.3446 -0.3328 -0.3274 -0.3070 -0.2984 -0.2909 -0.2832 -0.2777 -0.2658 -0.2586 -0.2532 -0.2301 -0.2186 -0.2170 -0.2118 -0.1862 -0.1742 -0.1464 -0.1368 -0.1354 -0.1311 -0.1246 -0.1085 -0.0854 -0.0625 -0.0366 0.0577 0.0759 0.1109 0.1116 0.1256 0.1407 0.1525 0.1571 0.1624 0.1721 0.1822 0.1965 0.2064 0.2160 0.2169 0.2368 0.2500 0.2617 0.3312 0.3442 0.3787 0.3816 0.3946 0.4055 0.4318 0.4614 0.4693 0.4762 0.4907 0.5063 0.5156 0.5491 0.5519 0.5628 0.5684 0.5860 0.5923 0.6008 0.6058 0.6086 0.6181 0.6294 0.6398 0.6589 0.6721 0.6891 0.7001 0.7051 0.7146 0.7310 0.7367 0.7382 0.7489 0.7632 0.7726 0.7859 0.8022 0.8139 0.8385 0.8680 0.9206 0.9319 0.9352 0.9546 0.9611 0.9704 0.9724 0.9801 0.9887 0.9927 0.9937 0.9990 1.0117 1.0177 1.0342 1.0352 1.0386 1.0543 1.0676 1.0699 1.0757 1.0829 1.0878 1.1014 1.1049 1.1091 1.1182 1.1212 1.1341 1.1370 1.1469 1.1532 1.1633 1.1782 1.2087 1.2242 1.2327 1.3765 1.3811 1.4034 1.5531 1.5615 1.6901 1.7627 1.7865 1.7954 2.0259 2.0493 2.3660 2.3771 2.4181 2.7936 2.8401 2.9430 3.0802 3.3199 3.6270 3.6881 3.6992 3.7490 3.9276 3.9705 4.1758 4.5039 4.7192 4.7631 4.8676 4.8942 5.0755 5.1065 5.2454 5.3909 5.4911 5.6145 5.7169 5.7453 5.9127 5.9566 6.0134 6.1452 6.2002 6.3850 6.5749 6.6525 6.8056 7.2298 7.3238 7.4612 7.6331 7.7260 7.7641 7.9125 7.9603 8.0601 8.1280 8.1575 8.2021 8.2990 8.3979 8.4326 8.4974 8.5779 8.6698 8.7581 8.8118 8.8878 8.9035 9.0778 9.2139 9.2477 9.3527 -17.8997 -13.4007 -11.2027 -9.9851 -6.9553 -6.3998 -6.1728 -5.8903 -5.8838 -5.8248 -5.0795 -4.5648 -4.5436 -4.4923 -4.2504 -3.7600 -3.7184 -3.7135 -3.6894 -3.6228 -3.2314 -3.0198 -3.0028 -2.9931 -2.9771 -2.9534 -2.9477 -2.5939 -2.5858 -2.5846 -2.5825 -2.5631 -2.5606 -2.5176 -2.5110 -2.4928 -2.4448 -2.4310 -2.4299 -2.4192 -2.4027 -2.4011 -2.3743 -2.3275 -2.3238 -2.2004 -2.1055 -2.1035 -2.0884 -2.0488 -2.0481 -2.0478 -2.0346 -2.0334 -2.0321 -2.0299 -2.0254 -2.0224 -2.0081 -2.0065 -1.8903 -1.8087 -1.7904 -1.7891 -1.6711 -1.6700 -1.6656 -1.6519 -1.6360 -1.6330 -1.5009 -1.4983 -1.4953 -1.4907 -1.4794 -1.4759 -1.4471 -1.4373 -1.4351 -1.2477 -1.2410 -1.2375 -1.1957 -1.1943 -1.1854 -1.1762 -1.1727 -1.1719 -1.0795 -1.0781 -1.0735 -0.9957 -0.9847 -0.9824 -0.9448 -0.9293 -0.9258 -0.8949 -0.8925 -0.8916 -0.8805 -0.8794 -0.8597 -0.8180 -0.8155 -0.8110 -0.7612 -0.7597 -0.7567 -0.7436 -0.7418 -0.7292 -0.6272 -0.6091 -0.6039 -0.5480 -0.5447 -0.5424 -0.5295 -0.5258 -0.5203 -0.5088 -0.5058 -0.4937 -0.4625 -0.4564 -0.4537 -0.4479 -0.4463 -0.4412 -0.4382 -0.4328 -0.4296 -0.4233 -0.3889 -0.3877 -0.3137 -0.3104 -0.3071 -0.2998 -0.2928 -0.2891 -0.2751 -0.2713 -0.2684 -0.2575 -0.2555 -0.2464 -0.2200 -0.2167 -0.2038 -0.0910 -0.0872 -0.0833 -0.0777 -0.0661 -0.0625 -0.0604 -0.0304 -0.0270 0.0232 0.0285 0.0306 0.0317 0.0343 0.0360 0.0433 0.0459 0.0473 0.0508 0.0568 0.0589 0.1063 0.1210 0.1237 0.1421 0.1520 0.1555 0.1907 0.2028 0.2218 0.2244 0.2265 0.2288 0.2471 0.2488 0.2669 0.3240 0.3362 0.3374 0.3452 0.3585 0.3640 0.4507 0.4617 0.5002 0.5582 0.5590 0.5622 0.5835 0.5865 0.5973 0.6038 0.6050 0.6199 0.6277 0.6285 0.6367 0.6549 0.6580 0.6614 0.6629 0.6648 0.6676 0.6765 0.6783 0.7316 0.7551 0.7570 0.7648 0.7687 0.7709 0.7816 0.7849 0.7871 0.8142 0.8714 0.8731 0.8785 0.9080 0.9103 0.9219 0.9378 0.9412 0.9418 0.9627 0.9647 0.9813 0.9870 0.9904 0.9930 0.9963 0.9987 1.0156 1.0167 1.0203 1.0294 1.1103 1.1154 1.1256 1.1274 1.1285 1.1292 1.1352 1.1439 1.1487 1.1567 1.1588 1.1692 1.1723 1.1766 1.2003 1.2047 1.2072 1.2090 1.2112 1.2132 1.3981 2.3776 2.3945 2.4335 2.5808 2.6312 2.7886 2.7928 2.7937 2.8029 2.8038 2.8060 2.9361 3.3907 3.3949 3.4112 3.4217 3.4255 3.4303 3.9763 4.0384 4.1825 4.7199 4.7262 4.7433 4.7545 4.7570 4.7699 4.8003 4.8163 5.1258 5.2716 5.4759 5.5917 6.4217 6.5184 6.6294 6.6432 6.6779 6.6831 6.7493 6.7815 6.8182 7.0080 7.0808 7.1556 7.5304 7.6541 7.7806 7.9162 8.0227 8.1468 8.3144 8.3743 8.4651 8.5222 8.5371 8.5631 8.5831 8.6391 8.6729 8.7356 8.8685 8.9867 9.0688 9.1065 9.2171 9.2945 9.3911</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1680">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99979 0.96691 0.62350 0.51640 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99984 0.97519 0.61237 0.47578 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.92092 0.61487 0.44827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1680">-17.8658 -13.3905 -11.1903 -9.9693 -6.9477 -6.8082 -6.3510 -6.1478 -5.3904 -5.0346 -4.2806 -4.2552 -4.2519 -4.2356 -4.2304 -4.2165 -4.1719 -3.7743 -3.7157 -3.5004 -3.2541 -3.1315 -3.1251 -3.1205 -3.1083 -3.0850 -3.0149 -2.7188 -2.4009 -2.3911 -2.3893 -2.3602 -2.3466 -2.3441 -2.1370 -1.9132 -1.9114 -1.9088 -1.9014 -1.8901 -1.8119 -1.7421 -1.7330 -1.7173 -1.7162 -1.7150 -1.6316 -1.5900 -1.5881 -1.5808 -1.3596 -1.3395 -1.2996 -1.2959 -1.2645 -1.2639 -1.2526 -1.2511 -1.2295 -1.2281 -1.2261 -1.1912 -1.1875 -1.1839 -1.1712 -1.1711 -1.1206 -1.1189 -1.1157 -0.9523 -0.9224 -0.8787 -0.8775 -0.8741 -0.8708 -0.8618 -0.8199 -0.7509 -0.7215 -0.6903 -0.6873 -0.6869 -0.6813 -0.6789 -0.6786 -0.6756 -0.6717 -0.6706 -0.6496 -0.6336 -0.6235 -0.4409 -0.4382 -0.4332 -0.3206 -0.2991 -0.2946 -0.2922 -0.2854 -0.2828 -0.2531 -0.2514 -0.2444 -0.2404 -0.2391 -0.2377 -0.2353 -0.2294 -0.1866 -0.1741 -0.1424 -0.1422 -0.1413 -0.1395 -0.1209 -0.1005 -0.0968 -0.0659 -0.0654 -0.0603 0.0019 0.0498 0.0520 0.0645 0.0656 0.0714 0.0772 0.0783 0.0899 0.1393 0.1499 0.1591 0.1615 0.1785 0.1867 0.1885 0.2502 0.2506 0.2693 0.2769 0.2795 0.2951 0.2960 0.3092 0.3106 0.3401 0.3936 0.3947 0.4719 0.4754 0.4842 0.4865 0.4892 0.4982 0.5166 0.5206 0.5307 0.5330 0.5400 0.5612 0.5618 0.5717 0.6891 0.6927 0.7176 0.7975 0.8014 0.8072 0.8354 0.8404 0.8409 0.8516 0.8550 0.8590 0.8941 0.8975 0.9165 0.9228 0.9292 0.9373 0.9507 1.0069 1.1071 1.1102 1.1178 1.1211 1.1299 1.1386 1.1459 1.1521 1.1562 1.1574 1.1701 1.1713 1.3222 1.3252 1.3452 1.3657 1.3686 1.3738 1.3768 1.3884 1.4076 1.4726 1.4785 1.5022 1.5231 1.5268 1.5442 1.5620 1.5644 1.5796 1.5820 1.5833 1.5851 1.5927 1.5972 1.5988 1.6028 1.6225 1.6697 1.6968 1.6988 1.6995 1.7206 1.7230 1.7372 1.7402 1.7566 1.7584 1.7607 1.7715 1.7727 1.7929 1.7934 1.7971 1.8036 1.8062 1.8090 1.8098 1.8132 1.8395 1.8414 1.8429 1.8474 1.8494 1.8494 1.8581 1.8767 1.8785 1.8832 1.8915 1.8986 1.9059 1.9108 1.9384 1.9414 1.9438 1.9447 1.9474 2.0533 2.0556 2.0561 2.1967 2.2037 2.2125 2.2459 2.2472 2.2488 2.2727 2.6088 2.6165 2.6186 2.6506 2.6744 2.6802 2.7030 2.7152 3.0275 3.8724 3.8840 3.8926 4.4335 4.4901 4.5180 4.5254 4.5310 4.5338 4.5390 4.5484 4.5495 4.5797 4.6034 4.9804 5.9991 6.2914 6.3948 6.4241 6.4748 6.5731 6.6499 6.7172 6.8441 6.8779 7.0537 7.0745 7.1206 7.1220 7.2396 7.5646 7.6977 7.7875 7.8362 7.8995 7.9089 7.9126 8.0869 8.2094 8.2508 8.2939 8.3808 8.5676 8.6428 8.7778 8.8251 8.8782 8.9525 8.9549 9.0245 9.1144 9.2114 9.2531 9.3001 9.3959 9.6071 9.6828 -17.8658 -13.3909 -11.1891 -9.9703 -6.9210 -6.5409 -6.3272 -6.1461 -5.5949 -5.1256 -5.0304 -4.7638 -4.7497 -4.2831 -4.2139 -3.7339 -3.6689 -3.5472 -3.5346 -3.3798 -3.3705 -3.3259 -3.1498 -2.7577 -2.6616 -2.6341 -2.6277 -2.5704 -2.5509 -2.4871 -2.3576 -2.3427 -2.2308 -2.1913 -2.1784 -2.1723 -2.1216 -1.9890 -1.8716 -1.8417 -1.8386 -1.8066 -1.7737 -1.7511 -1.7255 -1.6818 -1.6534 -1.5936 -1.5928 -1.5755 -1.5668 -1.5376 -1.5037 -1.5007 -1.4896 -1.4344 -1.3934 -1.3899 -1.3329 -1.3281 -1.3024 -1.2936 -1.1479 -1.0985 -1.0849 -1.0728 -1.0587 -1.0362 -1.0316 -1.0296 -1.0204 -1.0133 -0.9214 -0.9135 -0.8601 -0.8383 -0.8201 -0.7918 -0.7531 -0.6942 -0.6833 -0.6388 -0.6268 -0.6095 -0.5988 -0.5919 -0.5820 -0.5387 -0.5307 -0.5151 -0.4760 -0.4705 -0.4647 -0.4238 -0.3344 -0.3188 -0.2875 -0.2746 -0.2687 -0.2520 -0.2450 -0.2312 -0.2116 -0.1899 -0.1736 -0.1515 -0.0899 -0.0844 -0.0499 -0.0241 -0.0169 -0.0071 -0.0032 0.0119 0.0170 0.0294 0.0341 0.0415 0.0503 0.0755 0.0943 0.0973 0.1072 0.1196 0.1569 0.1723 0.1872 0.1966 0.2040 0.2230 0.2285 0.2335 0.2373 0.2448 0.2624 0.2698 0.2712 0.2815 0.2849 0.2875 0.2980 0.3040 0.3120 0.3334 0.3478 0.3768 0.3877 0.3906 0.4004 0.4129 0.4249 0.4426 0.4609 0.4753 0.4772 0.4834 0.4929 0.5041 0.5106 0.5313 0.5401 0.5572 0.5779 0.6020 0.6123 0.7201 0.7598 0.7913 0.7967 0.8169 0.8286 0.8334 0.8413 0.8491 0.8692 0.8832 0.8860 0.9042 0.9160 0.9207 0.9261 0.9847 1.0128 1.0276 1.0513 1.0561 1.0647 1.1154 1.1422 1.1578 1.1718 1.1807 1.1865 1.1922 1.1987 1.2161 1.2259 1.2313 1.2434 1.2508 1.2792 1.2880 1.2969 1.3080 1.3210 1.3341 1.3425 1.3532 1.3751 1.3827 1.4018 1.4163 1.4310 1.4361 1.4492 1.4633 1.4716 1.4759 1.4816 1.4993 1.5099 1.5162 1.5316 1.5893 1.6631 1.6868 1.6991 1.7036 1.7105 1.7234 1.7316 1.7471 1.7663 1.7806 1.7817 1.7934 1.8090 1.8144 1.8229 1.8299 1.8434 1.8485 1.8668 1.8775 1.8973 1.9127 1.9193 1.9343 1.9383 1.9483 1.9514 1.9583 1.9625 1.9667 1.9723 1.9920 2.0093 2.0455 2.0554 2.0768 2.0984 2.1031 2.1140 2.1193 2.1298 2.2311 2.2342 2.3254 2.3459 2.3769 2.3837 2.5590 2.7067 2.8344 2.8416 2.9871 3.2048 3.2247 3.2546 3.4852 3.6387 3.8989 3.9203 4.0445 4.0870 4.2559 4.3950 4.4937 4.7527 5.0569 5.0812 5.2046 5.2647 5.3896 5.4759 5.7064 5.7393 5.8505 5.9265 6.0125 6.1616 6.2467 6.3173 6.4500 6.8006 6.8829 7.0370 7.2444 7.3966 7.6234 7.7446 7.8481 7.8985 8.1073 8.1984 8.2964 8.3881 8.5009 8.5716 8.6287 8.6742 8.7066 8.7810 8.8560 8.9397 8.9755 9.0519 9.1224 9.1762 9.3674 9.4529 9.5109 9.5617 9.6154 9.8367 10.0753 -17.8658 -13.3912 -11.1887 -9.9691 -6.9259 -6.5369 -6.3249 -6.1499 -5.5978 -5.1378 -5.0156 -4.7680 -4.7484 -4.2791 -4.2167 -3.7459 -3.6672 -3.5542 -3.5224 -3.3798 -3.3702 -3.3212 -3.1417 -2.7575 -2.6550 -2.6345 -2.6274 -2.5725 -2.5540 -2.4860 -2.3570 -2.3464 -2.2379 -2.1930 -2.1787 -2.1649 -2.1234 -1.9923 -1.8716 -1.8415 -1.8368 -1.8083 -1.7725 -1.7494 -1.7249 -1.6819 -1.6527 -1.5926 -1.5916 -1.5757 -1.5662 -1.5428 -1.5042 -1.5000 -1.4901 -1.4363 -1.3933 -1.3887 -1.3287 -1.3262 -1.3036 -1.2937 -1.1474 -1.1013 -1.0846 -1.0727 -1.0589 -1.0348 -1.0314 -1.0279 -1.0220 -1.0128 -0.9221 -0.9125 -0.8619 -0.8377 -0.8202 -0.7903 -0.7551 -0.6922 -0.6806 -0.6381 -0.6261 -0.6110 -0.5976 -0.5902 -0.5813 -0.5403 -0.5305 -0.5155 -0.4765 -0.4677 -0.4635 -0.4244 -0.3354 -0.3202 -0.2893 -0.2725 -0.2682 -0.2526 -0.2443 -0.2334 -0.2135 -0.1871 -0.1721 -0.1489 -0.0907 -0.0858 -0.0488 -0.0238 -0.0161 -0.0053 -0.0037 0.0130 0.0169 0.0267 0.0318 0.0408 0.0490 0.0712 0.0911 0.0970 0.1076 0.1187 0.1581 0.1710 0.1867 0.1941 0.2043 0.2252 0.2297 0.2344 0.2371 0.2445 0.2600 0.2705 0.2721 0.2810 0.2852 0.2882 0.2965 0.3038 0.3122 0.3334 0.3475 0.3801 0.3849 0.3887 0.4008 0.4143 0.4247 0.4416 0.4615 0.4751 0.4786 0.4828 0.4931 0.5040 0.5110 0.5304 0.5424 0.5550 0.5765 0.6027 0.6121 0.7150 0.7563 0.7906 0.7997 0.8197 0.8316 0.8338 0.8429 0.8513 0.8699 0.8827 0.8867 0.9041 0.9152 0.9227 0.9237 0.9861 1.0122 1.0266 1.0474 1.0562 1.0655 1.1177 1.1420 1.1573 1.1722 1.1821 1.1870 1.1931 1.2005 1.2166 1.2259 1.2297 1.2459 1.2513 1.2809 1.2885 1.2976 1.3097 1.3204 1.3355 1.3445 1.3523 1.3754 1.3806 1.3994 1.4162 1.4297 1.4375 1.4495 1.4648 1.4713 1.4748 1.4809 1.4986 1.5099 1.5164 1.5311 1.5904 1.6622 1.6866 1.6990 1.7021 1.7124 1.7223 1.7307 1.7466 1.7666 1.7800 1.7821 1.7931 1.8087 1.8133 1.8219 1.8325 1.8401 1.8475 1.8679 1.8760 1.8982 1.9128 1.9171 1.9349 1.9385 1.9497 1.9521 1.9594 1.9638 1.9683 1.9733 1.9920 2.0091 2.0421 2.0540 2.0786 2.1003 2.1036 2.1149 2.1204 2.1305 2.2308 2.2341 2.3227 2.3478 2.3776 2.3855 2.5544 2.7064 2.8329 2.8396 2.9853 3.2042 3.2261 3.2584 3.4939 3.6355 3.8908 3.9245 4.0343 4.0818 4.2547 4.3943 4.4982 4.7758 5.0642 5.0790 5.2007 5.2826 5.3724 5.4849 5.7123 5.7495 5.8067 5.8957 5.9974 6.2281 6.2643 6.2888 6.4535 6.8131 6.8711 7.0211 7.2470 7.4727 7.5662 7.6652 7.8284 7.8976 8.1401 8.1998 8.2995 8.4081 8.5332 8.5633 8.6123 8.6484 8.7090 8.7333 8.8070 8.8916 8.9609 9.0711 9.1049 9.1313 9.2296 9.4224 9.4877 9.5916 9.6444 9.7337 9.9665 -17.8658 -13.3916 -11.1875 -9.9699 -6.9219 -6.5393 -6.3265 -6.1478 -5.6023 -5.1616 -4.9801 -4.7722 -4.7558 -4.2857 -4.2115 -3.7234 -3.6656 -3.5685 -3.5311 -3.3774 -3.3693 -3.3107 -3.1603 -2.7539 -2.6435 -2.6341 -2.6298 -2.5668 -2.5569 -2.4879 -2.3558 -2.3453 -2.2514 -2.1928 -2.1846 -2.1778 -2.1119 -1.9709 -1.8721 -1.8452 -1.8329 -1.8130 -1.7737 -1.7552 -1.7262 -1.6824 -1.6545 -1.5944 -1.5903 -1.5758 -1.5631 -1.5394 -1.5056 -1.5005 -1.4890 -1.4343 -1.3947 -1.3890 -1.3313 -1.3269 -1.3022 -1.2923 -1.1469 -1.0990 -1.0847 -1.0733 -1.0595 -1.0346 -1.0318 -1.0290 -1.0222 -1.0148 -0.9209 -0.9115 -0.8621 -0.8365 -0.8216 -0.7904 -0.7543 -0.6928 -0.6800 -0.6392 -0.6286 -0.6077 -0.5971 -0.5920 -0.5825 -0.5400 -0.5288 -0.5160 -0.4754 -0.4689 -0.4642 -0.4245 -0.3336 -0.3203 -0.2871 -0.2730 -0.2689 -0.2535 -0.2462 -0.2321 -0.2110 -0.1835 -0.1675 -0.1588 -0.0890 -0.0872 -0.0480 -0.0233 -0.0151 -0.0065 -0.0024 0.0080 0.0167 0.0279 0.0303 0.0440 0.0497 0.0747 0.0905 0.0988 0.1100 0.1161 0.1540 0.1722 0.1880 0.1946 0.2010 0.2253 0.2291 0.2325 0.2396 0.2448 0.2618 0.2704 0.2749 0.2800 0.2833 0.2865 0.2965 0.3017 0.3153 0.3351 0.3495 0.3747 0.3834 0.3902 0.3968 0.4169 0.4238 0.4388 0.4614 0.4719 0.4794 0.4846 0.4955 0.5037 0.5116 0.5308 0.5430 0.5552 0.5768 0.6030 0.6123 0.7198 0.7599 0.7890 0.7984 0.8182 0.8302 0.8351 0.8427 0.8487 0.8698 0.8831 0.8878 0.9023 0.9159 0.9189 0.9297 0.9788 1.0095 1.0326 1.0483 1.0586 1.0656 1.1161 1.1420 1.1613 1.1680 1.1816 1.1884 1.1940 1.1945 1.2161 1.2252 1.2302 1.2471 1.2551 1.2818 1.2861 1.2966 1.3083 1.3137 1.3422 1.3465 1.3534 1.3744 1.3812 1.3988 1.4147 1.4298 1.4396 1.4474 1.4661 1.4708 1.4798 1.4809 1.4972 1.5106 1.5157 1.5318 1.5870 1.6607 1.6904 1.6986 1.7034 1.7104 1.7235 1.7316 1.7451 1.7660 1.7787 1.7831 1.7932 1.8096 1.8120 1.8225 1.8300 1.8419 1.8485 1.8676 1.8767 1.8978 1.9146 1.9164 1.9347 1.9391 1.9496 1.9536 1.9591 1.9615 1.9686 1.9723 1.9911 2.0116 2.0419 2.0567 2.0784 2.0991 2.1034 2.1141 2.1192 2.1316 2.2314 2.2342 2.3049 2.3440 2.3815 2.3836 2.5698 2.7064 2.8341 2.8411 2.9860 3.2131 3.2206 3.2940 3.4414 3.6400 3.8886 3.9191 3.9856 4.1108 4.3009 4.3946 4.4961 4.7628 5.0563 5.0800 5.2034 5.2717 5.3520 5.4993 5.7100 5.7236 5.8958 5.9166 6.0373 6.1884 6.2559 6.3186 6.4279 6.7863 6.8457 6.9506 7.2159 7.5126 7.6106 7.6648 7.8517 7.9171 8.1544 8.2593 8.3045 8.3954 8.4657 8.5504 8.5861 8.6768 8.7164 8.7621 8.8271 8.9409 9.0291 9.1218 9.1605 9.1779 9.2588 9.4410 9.5268 9.5800 9.6487 9.6963 9.8350 -17.8658 -13.3916 -11.1876 -9.9701 -6.9195 -6.3788 -6.1508 -5.9117 -5.9059 -5.8447 -5.0606 -4.5677 -4.5447 -4.4913 -4.2252 -3.7213 -3.6350 -3.6216 -3.6084 -3.5898 -3.1873 -2.8939 -2.8729 -2.8357 -2.7809 -2.7656 -2.7515 -2.2560 -2.2371 -2.2357 -2.2339 -2.2111 -2.2088 -2.1458 -2.0795 -2.0736 -2.0358 -2.0218 -2.0209 -2.0124 -1.9977 -1.9958 -1.9915 -1.9448 -1.9425 -1.8200 -1.6151 -1.6140 -1.6059 -1.5868 -1.5848 -1.5458 -1.4697 -1.4667 -1.4474 -1.3924 -1.3829 -1.3814 -1.3696 -1.3673 -1.3345 -1.2121 -1.1966 -1.1946 -1.1404 -1.1388 -1.1348 -1.1112 -1.1037 -1.0992 -0.8727 -0.8697 -0.8670 -0.8653 -0.8535 -0.8517 -0.8395 -0.8377 -0.8290 -0.6702 -0.6699 -0.6600 -0.6550 -0.6496 -0.6490 -0.5784 -0.5693 -0.5656 -0.4664 -0.4641 -0.4624 -0.3588 -0.3581 -0.3569 -0.3238 -0.3120 -0.3068 -0.2335 -0.2317 -0.2279 -0.2193 -0.2189 -0.1989 -0.1607 -0.1569 -0.1466 -0.1128 -0.1110 -0.1093 -0.0981 -0.0956 -0.0830 0.0479 0.0713 0.0793 0.1044 0.1097 0.1274 0.1620 0.1638 0.1682 0.1805 0.1820 0.1869 0.1904 0.1931 0.1953 0.2124 0.2168 0.2200 0.2986 0.3054 0.3072 0.3290 0.3339 0.3366 0.3424 0.3466 0.3508 0.3528 0.3549 0.3721 0.3923 0.4045 0.4069 0.4310 0.4328 0.4372 0.4393 0.4448 0.4491 0.5222 0.5247 0.5277 0.5284 0.5580 0.5609 0.5797 0.6026 0.6073 0.6427 0.6456 0.6540 0.6559 0.6621 0.6637 0.6794 0.6952 0.6984 0.7010 0.7168 0.7454 0.7814 0.7830 0.7941 0.8130 0.8210 0.8314 0.8356 0.8371 0.8468 0.8585 0.8604 0.8780 0.8812 0.8875 0.8930 0.9135 0.9210 0.9531 1.0814 1.0884 1.0912 1.1436 1.1564 1.2089 1.2562 1.2603 1.2905 1.2923 1.2938 1.3000 1.3024 1.3061 1.3211 1.3440 1.3456 1.3535 1.4278 1.4303 1.4445 1.4490 1.4500 1.4541 1.4735 1.4752 1.4876 1.5156 1.5164 1.5314 1.5366 1.5396 1.5415 1.5440 1.5485 1.5642 1.5887 1.5918 1.6570 1.6615 1.6634 1.6729 1.6993 1.7030 1.7185 1.7361 1.7392 1.7425 1.7860 1.7879 1.7924 1.7966 1.8075 1.8151 1.8174 1.8191 1.8229 1.8250 1.8332 1.9356 1.9399 1.9498 1.9660 1.9680 1.9699 1.9727 1.9760 1.9781 2.0101 2.0133 2.0209 2.0705 2.0901 2.0933 2.0982 2.1052 2.1070 2.1966 2.8152 2.8353 2.8844 3.0056 3.0433 3.3138 3.3428 3.3432 3.3525 3.3545 3.3588 3.3729 3.8200 3.8235 3.8433 3.8493 3.8522 3.8558 4.2374 4.2908 4.4347 4.9790 4.9881 5.0050 5.0153 5.0195 5.0370 5.0603 5.0735 5.4096 6.2722 6.7043 6.7450 6.8346 6.8497 6.8646 6.9192 6.9935 7.0037 7.1971 7.3233 7.3754 7.5222 7.5552 7.5757 7.9309 8.1002 8.2360 8.4302 8.6404 8.7161 8.7954 8.8455 8.9074 8.9338 8.9759 8.9954 9.2393 9.3207 9.4312 9.4790 9.5211 9.6084 9.6676 9.7612 9.7756 9.8591 9.9295</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1680">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99966 0.99949 0.99552 0.99331 0.95540 0.94696 0.93406 0.84017 0.82606 0.49548 0.48530 0.41731 0.30250 0.26107 0.22003 0.20972 0.16679 0.01363 0.01082 0.00888 0.00491 0.00376 0.00372 0.00102 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99999 0.99995 0.99945 0.99800 0.98410 0.89298 0.71585 0.69759 0.48520 0.21996 0.15321 0.07703 0.03965 0.00839 0.00421 0.00024 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999 0.99992 0.99955 0.99825 0.98509 0.89013 0.72474 0.69059 0.49117 0.22404 0.16533 0.08421 0.03032 0.01263 0.00488 0.00020 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99995 0.99945 0.99801 0.98758 0.89539 0.74452 0.67418 0.48949 0.21218 0.18067 0.07939 0.03917 0.01008 0.00427 0.00020 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99999 0.99999 0.99976 0.99617 0.99413 0.99100 0.62331 0.58859 0.50442 0.42715 0.24136 0.14458 0.12153 0.10599 0.07717 0.06369 0.02807 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="183"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">-0.008064 -0.000253 0.186177 0.001141 -0.002212 0.179709 0.000011 0.007521 0.189084 0.001372 -0.003932 0.196169 0.007151 0.002926 0.187151 -0.013369 -0.008137 0.199628 0.003840 0.001225 0.201822 -0.002915 -0.006206 0.186102 0.004136 -0.007476 0.197424 -0.003288 0.002653 0.216421 -0.001483 0.005679 0.190551 0.001841 0.001772 0.180951 -0.003185 0.007602 -0.198279 -0.001217 0.002081 -0.196916 0.015200 0.008123 -0.207835 0.015756 0.015279 -0.199149 0.049145 0.052524 -0.098932 -0.029947 0.058549 -0.180062 0.055573 0.007661 -0.208061 -0.000544 0.006614 -0.191584 0.027322 -0.054836 -0.107909 -0.062735 -0.014318 -0.099528 -0.020362 -0.047230 -0.212342 0.004773 -0.003006 -0.210470 0.002829 -0.000740 -0.009592 -0.014288 -0.003378 0.000063 -0.000758 0.010531 -0.001484 0.002210 0.008094 -0.000484 -0.000387 -0.008940 -0.005670 -0.005202 0.011661 -0.010045 0.004317 0.006144 0.000862 0.004017 0.001806 -0.000371 -0.002536 -0.006494 0.010403 -0.009525 -0.009070 -0.002773 -0.004672 0.003854 -0.003607 0.006409 -0.011052 -0.007635 0.004821 -0.014271 -0.006944 -0.007383 -0.001087 -0.013386 -0.002343 0.022713 0.008168 -0.007717 -0.006398 -0.014622 0.003725 0.001423 -0.016921 -0.000490 0.001889 -0.001835 0.009055 0.005764 -0.017455 0.006000 -0.003856 0.027516 -0.012677 -0.008695 0.025888 -0.013237 0.007620 -0.064926 0.000878 0.004452 -0.000385 0.009633 -0.010618 -0.006830 0.014312 0.002306 0.003527 -0.007150 0.001702 -0.016094 -0.001403 -0.005456 -0.026566 -0.003710 -0.009676 -0.020342 0.011874 -0.004420 0.019967 0.008385 -0.000128 -0.036961 -0.003928 0.015860 -0.023015 0.000146 -0.003822 0.013947 -0.003822 -0.015730 -0.010312 -0.011204 -0.014548 -0.013027 -0.004880 0.024736 -0.034223 -0.031938 -0.017368 -0.003049 0.020486 -0.007410 0.058089 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 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">-320.75855324</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-320.69258243</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-320.72556783</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.7927</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6922652E-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="9.33511973"
                        xFract="0.99977511"
                        y3="1.24562629"
                        yFract="0.16689984"
                        z3="4.03277175"
                        zFract="0.20163859"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="7.18809558"
                        xFract="0.33415509"
                        y3="7.46233666"
                        yFract="0.99986876"
                        z3="4.03011465"
                        zFract="0.20150573"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.87879296"
                        xFract="0.16716472"
                        y3="2.49100941"
                        yFract="0.3337671"
                        z3="4.03010644"
                        zFract="0.20150532"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="5.03387143"
                        xFract="0.50043066"
                        y3="1.24917661"
                        yFract="0.16737555"
                        z3="4.0308533"
                        zFract="0.20154266"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="7.18725484"
                        xFract="0.83358617"
                        y3="0.00605626"
                        yFract="0.00081147"
                        z3="4.03301404"
                        zFract="0.2016507"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="7.17309178"
                        xFract="0.66424002"
                        y3="2.50929292"
                        yFract="0.33621689"
                        z3="4.0778877"
                        zFract="0.20389438"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="2.87830533"
                        xFract="0.00072439"
                        y3="4.97455835"
                        yFract="0.66653459"
                        z3="4.03111858"
                        zFract="0.20155593"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="5.04779498"
                        xFract="0.33540006"
                        y3="3.73664396"
                        yFract="0.50066805"
                        z3="4.06965777"
                        zFract="0.20348289"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="5.03094422"
                        xFract="0.1670016"
                        y3="6.22107959"
                        yFract="0.83355435"
                        z3="4.02898519"
                        zFract="0.20144926"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="7.1725199"
                        xFract="0.49989052"
                        y3="4.96148686"
                        yFract="0.66478316"
                        z3="4.06772166"
                        zFract="0.20338608"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="9.33713792"
                        xFract="0.83356364"
                        y3="3.73009932"
                        yFract="0.49979115"
                        z3="4.02637612"
                        zFract="0.20131881"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="9.33864321"
                        xFract="0.66680752"
                        y3="6.22181387"
                        yFract="0.83365273"
                        z3="4.02668015"
                        zFract="0.20133401"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="0.00442573"
                        xFract="0.00013116"
                        y3="0.00570776"
                        yFract="0.00076477"
                        z3="6.04106743"
                        zFract="0.30205337"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.16004384"
                        xFract="0.16711717"
                        y3="1.24680914"
                        yFract="0.16705833"
                        z3="6.03249069"
                        zFract="0.30162453"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.30434127"
                        xFract="0.33323105"
                        y3="2.48132044"
                        yFract="0.33246889"
                        z3="6.0165496"
                        zFract="0.30082748"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="8.62145576"
                        xFract="0.50049035"
                        y3="7.46216397"
                        yFract="0.99984562"
                        z3="6.02679424"
                        zFract="0.30133971"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="6.46961635"
                        xFract="0.66845554"
                        y3="1.22791423"
                        yFract="0.16452663"
                        z3="6.02557955"
                        zFract="0.30127898"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="8.64274875"
                        xFract="0.83648642"
                        y3="2.4837548"
                        yFract="0.33279507"
                        z3="6.02342425"
                        zFract="0.30117121"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="2.16556827"
                        xFract="0.00099733"
                        y3="3.73598742"
                        yFract="0.50058008"
                        z3="6.02680426"
                        zFract="0.30134021"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="4.3020732"
                        xFract="0.16439044"
                        y3="4.9976137"
                        yFract="0.66962374"
                        z3="6.02099112"
                        zFract="0.30104956"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="6.45986351"
                        xFract="0.33111931"
                        y3="6.24631558"
                        yFract="0.83693568"
                        z3="6.01594941"
                        zFract="0.30079747"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="6.46673128"
                        xFract="0.500236"
                        y3="3.73386827"
                        yFract="0.50029614"
                        z3="6.26555957"
                        zFract="0.31327798"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="8.64760413"
                        xFract="0.66943123"
                        y3="4.98573592"
                        yFract="0.66803226"
                        z3="5.99988891"
                        zFract="0.29999445"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="10.78039093"
                        xFract="0.83392819"
                        y3="6.22444542"
                        yFract="0.83400533"
                        z3="6.03511653"
                        zFract="0.30175583"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.07597009"
                        xFract="0.31490033"
                        y3="2.35938592"
                        yFract="0.31613104"
                        z3="8.23029227"
                        zFract="0.41151461"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.09924438"
                        xFract="0.2469888"
                        y3="3.41338856"
                        yFract="0.45735548"
                        z3="9.67277282"
                        zFract="0.48363864"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.30593812"
                        xFract="0.38944902"
                        y3="1.64494131"
                        yFract="0.22040354"
                        z3="9.84162086"
                        zFract="0.49208104"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.51404943"
                        xFract="0.63623043"
                        y3="1.78588689"
                        yFract="0.23928866"
                        z3="8.61894354"
                        zFract="0.43094718"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.48989733"
                        xFract="0.56920913"
                        y3="2.74445656"
                        yFract="0.36772616"
                        z3="10.12399342"
                        zFract="0.50619967"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.74687389"
                        xFract="0.35907371"
                        y3="4.59411629"
                        yFract="0.61555965"
                        z3="8.47174818"
                        zFract="0.42358741"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.54853609"
                        xFract="0.74436556"
                        y3="3.69562788"
                        yFract="0.49517236"
                        z3="8.65074924"
                        zFract="0.43253746"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.67186437"
                        xFract="0.58347086"
                        y3="4.57880392"
                        yFract="0.61350797"
                        z3="9.95557954"
                        zFract="0.49777898"/>
                  <atom elementType="H"
                        id="a57"
                        x3="7.97559029"
                        xFract="0.56630543"
                        y3="5.36109465"
                        yFract="0.71832608"
                        z3="8.35576953"
                        zFract="0.41778848"/>
                  <atom elementType="C"
                        id="a58"
                        x3="4.55307678"
                        xFract="0.35970353"
                        y3="2.51699799"
                        yFract="0.33724928"
                        z3="9.21926389"
                        zFract="0.46096319"/>
                  <atom elementType="C"
                        id="a59"
                        x3="6.05868208"
                        xFract="0.52462053"
                        y3="2.66312746"
                        yFract="0.35682898"
                        z3="9.10888162"
                        zFract="0.45544408"/>
                  <atom elementType="C"
                        id="a60"
                        x3="7.74193217"
                        xFract="0.60281951"
                        y3="4.41135467"
                        yFract="0.59107166"
                        z3="8.86425874"
                        zFract="0.44321294"/>
                  <atom elementType="N"
                        id="a61"
                        x3="6.46684725"
                        xFract="0.49089665"
                        y3="3.87347418"
                        yFract="0.51900176"
                        z3="8.33489493"
                        zFract="0.41674475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 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 a16" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a21" order="S"/>
                  <bond atomRefs2="a10 a17" 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 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" 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 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 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 a45" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" 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 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" 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 a45" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a47" 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 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a58" order="S"/>
                  <bond atomRefs2="a51 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C3H9NNi48">
                  <atomArray count="3 9 1 48" elementType="C H N Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2867.3220000000024</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
