<?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">2022-09-17T22:16:12.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="1.24388602"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="3.731658"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.243886"
                        xFract="0.1250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.731658"
                        xFract="0.3750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.707202"
                        xFract="0.8750"
                        y3="6.21942997"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="2.48777197"
                        yFract="0.33333333"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.487772"
                        xFract="0.2500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.975544"
                        xFract="0.5000"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.463316"
                        xFract="0.7500"
                        y3="4.97554402"
                        yFract="0.66666667"
                        z3="1.7591204"
                        zFract="0.08795602"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.24671519"
                        xFract="0.12528431"
                        y3="1.23966119"
                        yFract="0.16610059"
                        z3="3.5272484"
                        zFract="0.17636242"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.72933412"
                        xFract="0.37476647"
                        y3="1.24051104"
                        yFract="0.16621446"
                        z3="3.5250882"
                        zFract="0.17625441"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.21956364"
                        xFract="0.62501343"
                        y3="1.24387856"
                        yFract="0.16666567"
                        z3="3.5218936"
                        zFract="0.17609468"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.70788872"
                        xFract="0.87506901"
                        y3="1.24488902"
                        yFract="0.16680106"
                        z3="3.5229836"
                        zFract="0.17614918"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.24575511"
                        xFract="0.12518783"
                        y3="3.73177383"
                        yFract="0.50001552"
                        z3="3.5232522"
                        zFract="0.17616261"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.72871009"
                        xFract="0.37470376"
                        y3="3.73060388"
                        yFract="0.49985876"
                        z3="3.5230114"
                        zFract="0.17615057"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.22345163"
                        xFract="0.62540414"
                        y3="3.73018056"
                        yFract="0.49980204"
                        z3="3.5225468"
                        zFract="0.17612734"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.70475125"
                        xFract="0.87475372"
                        y3="3.73217319"
                        yFract="0.50006903"
                        z3="3.5236882"
                        zFract="0.17618441"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.24633626"
                        xFract="0.12524623"
                        y3="6.22065627"
                        yFract="0.83349764"
                        z3="3.5269246"
                        zFract="0.17634623"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.72929959"
                        xFract="0.374763"
                        y3="6.21858543"
                        yFract="0.83322017"
                        z3="3.5262042"
                        zFract="0.17631021"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.22057716"
                        xFract="0.62511528"
                        y3="6.21772774"
                        yFract="0.83310525"
                        z3="3.5221154"
                        zFract="0.17610577"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.70869198"
                        xFract="0.87514973"
                        y3="6.21881306"
                        yFract="0.83325067"
                        z3="3.523444"
                        zFract="0.1761722"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="9.94919252"
                        xFract="0.99980952"
                        y3="0.00056803"
                        yFract="0.00007611"
                        z3="5.216295"
                        zFract="0.26081475"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48906305"
                        xFract="0.25012974"
                        y3="7.46085087"
                        yFract="0.9996697"
                        z3="5.2365522"
                        zFract="0.26182761"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.97937994"
                        xFract="0.50038548"
                        y3="7.4625381"
                        yFract="0.99989577"
                        z3="5.2098666"
                        zFract="0.26049333"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.46555848"
                        xFract="0.75022535"
                        y3="0.0003204"
                        yFract="0.00004293"
                        z3="5.2120452"
                        zFract="0.26060226"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="9.95070747"
                        xFract="0.99996176"
                        y3="2.48772309"
                        yFract="0.33332678"
                        z3="5.2127514"
                        zFract="0.26063757"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="2.48696536"
                        xFract="0.24991894"
                        y3="2.48603116"
                        yFract="0.33310008"
                        z3="5.2134754"
                        zFract="0.26067377"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.97583656"
                        xFract="0.5000294"
                        y3="2.48485001"
                        yFract="0.33294182"
                        z3="5.2128884"
                        zFract="0.26064442"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46328217"
                        xFract="0.7499966"
                        y3="2.48768794"
                        yFract="0.33332207"
                        z3="5.2144244"
                        zFract="0.26072122"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="9.9506613"
                        xFract="0.99995712"
                        y3="4.97490293"
                        yFract="0.66658077"
                        z3="5.21399"
                        zFract="0.2606995"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.48693064"
                        xFract="0.24991545"
                        y3="4.96979212"
                        yFract="0.66589598"
                        z3="5.2172126"
                        zFract="0.26086063"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="4.97898349"
                        xFract="0.50034564"
                        y3="4.97141203"
                        yFract="0.66611303"
                        z3="5.2079512"
                        zFract="0.26039756"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="7.46367324"
                        xFract="0.7500359"
                        y3="4.97500047"
                        yFract="0.66659384"
                        z3="5.2173544"
                        zFract="0.26086772"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.93471918"
                        xFract="0.6968805"
                        y3="7.41886225"
                        yFract="0.9940437"
                        z3="8.7867482"
                        zFract="0.43933741"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.29955759"
                        xFract="0.53256062"
                        y3="0.47143468"
                        yFract="0.06316692"
                        z3="9.3732226"
                        zFract="0.46866113"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.60272237"
                        xFract="0.56302611"
                        y3="0.2706988"
                        yFract="0.03627058"
                        z3="7.6152056"
                        zFract="0.38076028"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.32665284"
                        xFract="0.23380889"
                        y3="4.16193742"
                        yFract="0.55765258"
                        z3="7.5671142"
                        zFract="0.37835571"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.12053287"
                        xFract="0.21309558"
                        y3="4.27676793"
                        yFract="0.57303857"
                        z3="9.3365428"
                        zFract="0.46682714"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.38038847"
                        xFract="0.33970039"
                        y3="1.89787879"
                        yFract="0.25429431"
                        z3="7.7921106"
                        zFract="0.38960553"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.77365953"
                        xFract="0.17823775"
                        y3="1.906133"
                        yFract="0.25540028"
                        z3="8.5509148"
                        zFract="0.42754574"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.23532549"
                        xFract="0.32512279"
                        y3="1.98135509"
                        yFract="0.26547919"
                        z3="9.569984"
                        zFract="0.4784992"/>
                  <atom elementType="C"
                        id="a57"
                        x3="4.232326"
                        xFract="0.42531289"
                        y3="5.65602044"
                        yFract="0.75784282"
                        z3="8.5306202"
                        zFract="0.42653101"/>
                  <atom elementType="C"
                        id="a58"
                        x3="5.8536498"
                        xFract="0.58824219"
                        y3="7.3533965"
                        yFract="0.98527203"
                        z3="8.6230548"
                        zFract="0.43115274"/>
                  <atom elementType="C"
                        id="a59"
                        x3="2.73474875"
                        xFract="0.27481907"
                        y3="3.82593513"
                        yFract="0.51263207"
                        z3="8.5418242"
                        zFract="0.42709121"/>
                  <atom elementType="C"
                        id="a60"
                        x3="2.79019303"
                        xFract="0.28039075"
                        y3="2.31888251"
                        yFract="0.31070405"
                        z3="8.6227876"
                        zFract="0.43113938"/>
                  <atom elementType="O"
                        id="a61"
                        x3="3.34391973"
                        xFract="0.33603559"
                        y3="6.45811316"
                        yFract="0.86531418"
                        z3="8.274689"
                        zFract="0.41373445"/>
                  <atom elementType="O"
                        id="a62"
                        x3="5.53438397"
                        xFract="0.55615868"
                        y3="5.9515885"
                        yFract="0.7974456"
                        z3="8.7281884"
                        zFract="0.43640942"/>
                  <atom elementType="O"
                        id="a63"
                        x3="4.09588533"
                        xFract="0.41160176"
                        y3="4.32410677"
                        yFract="0.57938144"
                        z3="8.6721956"
                        zFract="0.43360978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O3">
                  <atomArray count="4 8 48 3" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2913.3242000000027</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</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">522.0000</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 O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.690 1.000 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 1.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 8 4 3</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="1660">-23.4410 -21.2555 -20.2963 -14.2599 -12.7232 -10.5487 -8.9698 -8.2552 -7.6640 -7.3401 -6.6398 -6.3343 -6.1554 -6.1427 -5.9275 -5.6111 -5.1887 -5.1804 -5.0964 -5.0120 -4.6950 -4.6900 -4.2948 -4.1736 -4.1698 -4.1681 -4.1656 -4.1553 -4.1541 -4.0249 -3.9054 -3.8507 -3.7444 -3.6651 -3.6325 -3.4408 -3.4398 -3.3895 -3.3865 -3.3835 -3.3265 -3.3187 -3.2944 -3.2879 -3.2643 -3.2541 -3.2524 -3.2510 -3.2454 -3.1525 -3.1322 -3.1290 -3.0866 -3.0865 -3.0689 -3.0662 -3.0599 -2.8872 -2.8866 -2.8416 -2.8409 -2.8405 -2.8404 -2.8176 -2.8158 -2.8155 -2.8121 -2.7671 -2.7663 -2.7210 -2.6782 -2.6770 -2.6373 -2.6338 -2.6326 -2.6323 -2.6254 -2.6252 -2.4416 -2.4350 -2.4227 -2.4214 -2.3627 -2.3612 -2.3452 -2.2667 -2.2622 -2.2614 -2.2486 -2.1510 -2.1482 -2.1405 -2.1386 -2.1382 -2.1353 -2.0855 -2.0741 -2.0510 -2.0503 -2.0445 -2.0362 -1.9480 -1.9447 -1.8943 -1.8935 -1.8902 -1.8876 -1.8808 -1.8666 -1.8649 -1.8497 -1.7944 -1.7937 -1.7345 -1.7214 -1.7190 -1.6484 -1.6456 -1.6434 -1.6358 -1.6288 -1.6095 -1.6090 -1.6050 -1.5958 -1.5329 -1.5224 -1.5222 -1.5211 -1.5126 -1.5085 -1.4662 -1.4620 -1.4438 -1.4405 -1.4245 -1.4194 -1.4163 -1.4040 -1.4038 -1.3957 -1.3939 -1.3920 -1.3808 -1.3792 -1.3703 -1.3692 -1.3553 -1.3544 -1.2277 -1.2268 -1.1352 -1.1322 -1.1005 -1.0993 -1.0299 -1.0296 -1.0058 -0.9907 -0.9766 -0.9710 -0.9660 -0.9612 -0.9566 -0.9525 -0.9295 -0.9293 -0.9289 -0.9284 -0.9075 -0.9043 -0.9016 -0.9003 -0.8846 -0.8836 -0.8831 -0.8797 -0.8523 -0.8317 -0.8297 -0.8266 -0.8261 -0.8234 -0.8229 -0.8124 -0.7859 -0.7848 -0.6748 -0.6722 -0.6718 -0.6708 -0.6690 -0.6684 -0.5716 -0.5292 -0.5274 -0.5129 -0.5127 -0.5111 -0.5099 -0.5087 -0.5085 -0.4864 -0.4282 -0.4228 -0.4085 -0.4031 -0.3883 -0.3878 -0.3730 -0.3720 -0.3689 -0.3674 -0.3660 -0.3650 -0.3647 -0.3638 -0.3208 -0.2950 -0.2731 -0.2719 -0.2704 -0.2701 -0.2659 -0.2656 -0.2501 -0.2230 -0.2204 -0.2119 -0.2083 -0.1581 -0.1505 -0.1197 -0.1179 -0.1159 -0.1151 -0.1068 -0.1063 -0.1058 -0.1052 -0.0856 -0.0855 -0.0325 -0.0323 -0.0234 -0.0216 -0.0201 -0.0180 -0.0176 -0.0138 0.0528 0.0534 0.0619 0.0629 0.0678 0.0734 0.0739 0.1069 0.1180 0.1597 0.1608 0.1688 0.1753 0.1769 0.1874 0.1891 0.1926 0.1935 0.1945 0.1953 0.2064 0.2099 0.2229 0.2232 0.2267 0.2277 0.5827 0.6017 0.9754 1.1769 1.1808 1.1836 1.1844 1.2048 1.2172 1.3344 1.3490 1.7301 1.7648 2.6086 2.9043 2.9527 3.0825 3.0922 3.0988 3.1101 3.3021 3.3043 3.3104 3.3131 3.7569 3.7920 4.6366 4.7187 4.9415 4.9804 4.9865 4.9954 5.0052 5.0484 5.2429 5.3075 5.4760 5.5381 5.6023 5.6152 5.6439 5.8137 5.9882 6.0428 6.1914 6.2336 6.2630 6.5877 6.7968 6.9761 7.0879 7.1163 7.1746 7.1799 7.1847 7.2166 -23.4410 -21.2555 -20.2963 -14.2599 -12.7233 -10.5486 -8.9697 -8.2553 -7.4982 -7.3332 -6.9574 -6.6389 -6.3191 -5.7713 -5.6116 -5.3155 -5.1802 -5.0963 -5.0538 -5.0381 -4.9970 -4.6572 -4.6541 -4.2979 -4.2863 -4.1523 -4.0280 -4.0244 -3.8958 -3.8909 -3.7858 -3.7814 -3.7010 -3.6843 -3.6614 -3.6397 -3.6171 -3.5690 -3.5641 -3.5526 -3.3756 -3.3583 -3.2970 -3.2927 -3.2471 -3.2464 -3.2099 -3.1995 -3.1953 -3.0774 -3.0745 -3.0474 -3.0469 -3.0455 -3.0347 -3.0345 -2.9792 -2.9762 -2.9554 -2.9547 -2.9039 -2.9031 -2.8904 -2.8782 -2.8762 -2.8753 -2.7740 -2.7725 -2.7557 -2.7552 -2.6804 -2.6127 -2.6114 -2.5291 -2.5285 -2.5271 -2.5064 -2.5027 -2.4694 -2.4682 -2.4287 -2.3943 -2.3796 -2.3600 -2.3566 -2.3321 -2.3220 -2.3093 -2.2998 -2.2989 -2.2287 -2.2251 -2.1894 -2.1786 -2.1192 -2.0829 -2.0598 -2.0556 -2.0434 -2.0185 -1.9874 -1.9856 -1.9329 -1.9318 -1.8644 -1.8323 -1.8308 -1.7920 -1.7885 -1.7690 -1.7663 -1.7653 -1.6908 -1.6812 -1.6752 -1.6644 -1.6633 -1.6452 -1.6372 -1.6173 -1.6059 -1.5921 -1.5847 -1.5755 -1.5467 -1.5271 -1.5262 -1.5042 -1.4982 -1.4979 -1.4970 -1.4936 -1.4889 -1.4860 -1.4827 -1.4807 -1.4721 -1.4702 -1.4582 -1.4443 -1.4432 -1.4404 -1.3939 -1.3805 -1.3586 -1.3463 -1.3357 -1.3350 -1.2705 -1.2701 -1.2234 -1.2095 -1.2087 -1.1795 -1.1791 -1.1414 -1.1386 -1.1042 -1.0992 -1.0956 -1.0697 -1.0455 -1.0426 -0.9855 -0.9834 -0.9757 -0.9539 -0.9514 -0.9490 -0.9092 -0.9041 -0.8685 -0.8680 -0.8373 -0.8361 -0.8306 -0.8073 -0.7373 -0.7367 -0.7099 -0.7078 -0.6639 -0.6610 -0.6369 -0.6203 -0.6202 -0.6117 -0.6098 -0.5888 -0.5869 -0.5740 -0.5577 -0.5549 -0.5460 -0.5451 -0.5410 -0.5273 -0.5186 -0.5175 -0.5133 -0.5013 -0.4880 -0.4467 -0.4456 -0.4448 -0.4436 -0.4202 -0.4199 -0.3849 -0.3831 -0.3754 -0.3741 -0.3728 -0.3613 -0.3607 -0.3515 -0.3387 -0.3377 -0.3294 -0.3029 -0.3018 -0.2605 -0.2591 -0.2435 -0.2406 -0.2181 -0.2014 -0.2003 -0.1658 -0.1635 -0.1157 -0.0998 -0.0997 -0.0905 -0.0899 -0.0889 -0.0878 -0.0874 -0.0795 -0.0782 -0.0769 -0.0766 -0.0757 -0.0674 -0.0579 -0.0570 -0.0394 -0.0390 -0.0380 -0.0369 -0.0123 0.0051 0.0471 0.0546 0.0547 0.0626 0.0889 0.0892 0.0974 0.1276 0.1281 0.1344 0.1352 0.1499 0.1501 0.1622 0.1748 0.1754 0.1842 0.2013 0.2019 0.2071 0.2084 0.2220 0.2266 0.2297 0.4940 0.4955 0.5646 0.5669 0.5892 1.1994 1.3327 1.5157 1.5268 1.6367 1.6386 1.7815 2.0481 2.0506 2.0555 2.2052 2.2130 3.0148 3.2558 3.3168 3.3213 3.7661 3.9184 3.9897 4.0242 4.1814 4.1964 4.6024 4.6411 4.7559 4.8750 5.2256 5.2284 5.2981 5.4707 5.5169 5.5487 5.5637 5.7529 5.8467 6.0852 6.2357 6.2702 6.2863 6.3825 6.3870 6.4725 6.6292 6.7108 6.7630 6.7819 6.8109 6.8631 6.8642 6.8789 6.9758 -23.4409 -21.2559 -20.2969 -14.2416 -12.7609 -10.5005 -9.0035 -8.2482 -7.3884 -7.2850 -6.7110 -6.4680 -6.3484 -5.8765 -5.8719 -5.6508 -5.6077 -5.1236 -5.1117 -5.0050 -4.9290 -4.9006 -4.4406 -4.4317 -4.2711 -4.0854 -3.8591 -3.8376 -3.8056 -3.7964 -3.7330 -3.7154 -3.6720 -3.6474 -3.6299 -3.5715 -3.5651 -3.4821 -3.4795 -3.3968 -3.3411 -3.3308 -3.3213 -3.2604 -3.2145 -3.2106 -3.1938 -3.1905 -3.1739 -3.1636 -3.1153 -3.1109 -3.0810 -3.0586 -3.0575 -3.0474 -2.9941 -2.9937 -2.9920 -2.9634 -2.9419 -2.9079 -2.9049 -2.8806 -2.8571 -2.8221 -2.7611 -2.7590 -2.7095 -2.7089 -2.7041 -2.7006 -2.6436 -2.5854 -2.5833 -2.4744 -2.4610 -2.4594 -2.4382 -2.4283 -2.4114 -2.4086 -2.4076 -2.4043 -2.4030 -2.3576 -2.2922 -2.2447 -2.2444 -2.2188 -2.2074 -2.1833 -2.1801 -2.1371 -2.1342 -2.1159 -2.1138 -2.1070 -2.0956 -2.0815 -2.0490 -2.0436 -2.0373 -2.0361 -2.0328 -2.0108 -1.9725 -1.8106 -1.8072 -1.8063 -1.8031 -1.7999 -1.7557 -1.7361 -1.7284 -1.6610 -1.6435 -1.6334 -1.6318 -1.6297 -1.6264 -1.6224 -1.6192 -1.6082 -1.6013 -1.5615 -1.5532 -1.5169 -1.5152 -1.5134 -1.5104 -1.5098 -1.5075 -1.5050 -1.4905 -1.4891 -1.4831 -1.4752 -1.4309 -1.4251 -1.4175 -1.4026 -1.4026 -1.3714 -1.3500 -1.3283 -1.3261 -1.2557 -1.2539 -1.2206 -1.2181 -1.1729 -1.1714 -1.1682 -1.1391 -1.1390 -1.1266 -1.1256 -1.1068 -1.1037 -1.0926 -1.0906 -1.0792 -1.0179 -0.9974 -0.9902 -0.9814 -0.9721 -0.9228 -0.9179 -0.9107 -0.8984 -0.8936 -0.8779 -0.8761 -0.8735 -0.8562 -0.8524 -0.8513 -0.8506 -0.8492 -0.8095 -0.8078 -0.8056 -0.7697 -0.7659 -0.7280 -0.7227 -0.7169 -0.6980 -0.6956 -0.6428 -0.6383 -0.6181 -0.6117 -0.6080 -0.6020 -0.5795 -0.5714 -0.5703 -0.5565 -0.5196 -0.5012 -0.4989 -0.4952 -0.4888 -0.4775 -0.4693 -0.4585 -0.4414 -0.4358 -0.4316 -0.4296 -0.4190 -0.3872 -0.3860 -0.3778 -0.3774 -0.3190 -0.3106 -0.3086 -0.2915 -0.2880 -0.2676 -0.2461 -0.2453 -0.2187 -0.1794 -0.1782 -0.1486 -0.1444 -0.1439 -0.1427 -0.1346 -0.1117 -0.1114 -0.0959 -0.0869 -0.0810 -0.0758 -0.0697 -0.0577 -0.0555 -0.0248 0.0177 0.0191 0.0544 0.0604 0.0732 0.0789 0.0801 0.0834 0.0855 0.1258 0.1379 0.1388 0.1490 0.1503 0.1527 0.1561 0.1570 0.1576 0.1600 0.1606 0.1635 0.1656 0.1903 0.1914 0.2328 0.2383 0.4054 0.4170 0.4317 0.4509 0.4808 0.6001 0.9029 1.0454 1.0602 1.5474 1.5877 1.5888 1.8285 1.8953 1.8976 1.9075 1.9103 2.1161 2.1405 2.5028 2.5227 2.6181 2.7332 2.7860 2.7889 3.2256 3.2923 3.3528 3.4672 3.4688 3.9991 4.0009 4.0907 4.0951 4.2163 4.2618 4.4267 4.4383 4.5955 4.7075 4.9467 5.2285 5.2735 5.3783 5.4742 5.5354 5.5911 5.7393 5.8485 5.9857 6.1043 6.1187 6.1969 6.2241 6.2728 6.3120 6.3590 6.3714 6.4609 6.7225 6.8437 7.0209 -23.4408 -21.2559 -20.2969 -14.2416 -12.7609 -10.5005 -9.0035 -8.2482 -7.3448 -7.1578 -6.7130 -6.6544 -6.3753 -6.2751 -5.8144 -5.6212 -5.4783 -5.0815 -4.9746 -4.9409 -4.9143 -4.7564 -4.3396 -4.3309 -4.2723 -4.0845 -3.9720 -3.9305 -3.7806 -3.7519 -3.7031 -3.6959 -3.6867 -3.6679 -3.6282 -3.6025 -3.5127 -3.4973 -3.4761 -3.4657 -3.3999 -3.3807 -3.3127 -3.3025 -3.2748 -3.2469 -3.2062 -3.1904 -3.1779 -3.1732 -3.1628 -3.1292 -3.1090 -3.1048 -3.0793 -3.0769 -3.0617 -3.0179 -2.9473 -2.9315 -2.8677 -2.8638 -2.8626 -2.8619 -2.8311 -2.8149 -2.8031 -2.7564 -2.7538 -2.7438 -2.7227 -2.6818 -2.6621 -2.6136 -2.5725 -2.5451 -2.5387 -2.5107 -2.4984 -2.4369 -2.4124 -2.4059 -2.3802 -2.3606 -2.3463 -2.3382 -2.2997 -2.2945 -2.2893 -2.2363 -2.2176 -2.1983 -2.1495 -2.1189 -2.0999 -2.0979 -2.0675 -2.0646 -2.0621 -2.0599 -2.0337 -2.0184 -1.9596 -1.9245 -1.9084 -1.9013 -1.8887 -1.8801 -1.8789 -1.8367 -1.8294 -1.8276 -1.7829 -1.7782 -1.7621 -1.7248 -1.7085 -1.6611 -1.6377 -1.6269 -1.6137 -1.6095 -1.6014 -1.5800 -1.5735 -1.5534 -1.5512 -1.5478 -1.5435 -1.5374 -1.5141 -1.5023 -1.4972 -1.4941 -1.4848 -1.4647 -1.4509 -1.4363 -1.4351 -1.4319 -1.4007 -1.3816 -1.3664 -1.3508 -1.3463 -1.3301 -1.3270 -1.3058 -1.2996 -1.2823 -1.2572 -1.2424 -1.2183 -1.2090 -1.1706 -1.1422 -1.1376 -1.0896 -1.0599 -1.0569 -1.0395 -1.0296 -1.0272 -1.0260 -1.0020 -0.9995 -0.9984 -0.9809 -0.9703 -0.9527 -0.9364 -0.9320 -0.9253 -0.9227 -0.9192 -0.8895 -0.8891 -0.8881 -0.8668 -0.8336 -0.8039 -0.7871 -0.7715 -0.7691 -0.7385 -0.7362 -0.7306 -0.6981 -0.6854 -0.6770 -0.6735 -0.6660 -0.6463 -0.6414 -0.6263 -0.5639 -0.5587 -0.5549 -0.5366 -0.5319 -0.5257 -0.5239 -0.4646 -0.4274 -0.4236 -0.4076 -0.4042 -0.3926 -0.3807 -0.3789 -0.3760 -0.3746 -0.3712 -0.3506 -0.3456 -0.3345 -0.3312 -0.2981 -0.2800 -0.2716 -0.2684 -0.2357 -0.2212 -0.2110 -0.2030 -0.1947 -0.1895 -0.1861 -0.1795 -0.1491 -0.1435 -0.1401 -0.1311 -0.1256 -0.1106 -0.1072 -0.1019 -0.0854 -0.0694 -0.0661 -0.0579 -0.0534 -0.0371 -0.0333 -0.0278 -0.0059 -0.0046 0.0115 0.0141 0.0284 0.0387 0.0534 0.0601 0.0747 0.0859 0.0918 0.0963 0.1047 0.1058 0.1091 0.1266 0.1520 0.1642 0.1699 0.1774 0.1826 0.1838 0.1898 0.2134 0.2150 0.2764 0.3292 0.3878 0.5500 0.6952 0.7111 0.9189 0.9561 0.9903 0.9930 1.0461 1.2198 1.2339 1.7157 1.8208 1.8548 1.9959 2.1537 2.2408 2.4286 2.4669 2.7743 2.8435 2.9120 3.0246 3.2002 3.3815 3.4210 3.5694 3.6153 3.8043 3.8416 4.1673 4.3420 4.4585 4.5741 4.6820 4.7549 4.8060 5.0505 5.0964 5.2428 5.3289 5.3670 5.5956 5.6485 5.7175 5.7502 5.8089 5.8433 5.9234 6.0268 6.1438 6.2755 6.3474 6.4285 6.4924 6.5470 6.6421 6.7313 6.8479 6.9491 -23.4408 -21.2558 -20.2969 -14.2416 -12.7608 -10.5006 -9.0035 -8.2481 -7.3476 -7.1518 -6.7141 -6.6617 -6.3775 -6.2641 -5.8165 -5.6225 -5.4841 -5.0438 -5.0103 -4.9332 -4.9210 -4.7502 -4.3437 -4.3305 -4.2738 -4.0845 -3.9721 -3.9293 -3.7758 -3.7524 -3.7013 -3.6961 -3.6897 -3.6805 -3.6262 -3.5996 -3.5132 -3.4983 -3.4761 -3.4665 -3.3943 -3.3640 -3.3204 -3.3034 -3.2751 -3.2478 -3.2061 -3.1918 -3.1781 -3.1721 -3.1626 -3.1319 -3.1092 -3.1046 -3.0791 -3.0759 -3.0619 -3.0183 -2.9473 -2.9365 -2.8678 -2.8647 -2.8629 -2.8611 -2.8305 -2.8150 -2.8018 -2.7567 -2.7520 -2.7438 -2.7230 -2.6840 -2.6621 -2.6136 -2.5720 -2.5451 -2.5387 -2.5109 -2.4981 -2.4358 -2.4190 -2.4055 -2.3806 -2.3608 -2.3449 -2.3321 -2.2989 -2.2925 -2.2867 -2.2363 -2.2217 -2.1946 -2.1488 -2.1193 -2.1001 -2.0981 -2.0685 -2.0653 -2.0623 -2.0601 -2.0423 -2.0082 -1.9703 -1.9184 -1.9086 -1.9003 -1.8890 -1.8805 -1.8766 -1.8411 -1.8299 -1.8272 -1.7838 -1.7786 -1.7622 -1.7248 -1.7093 -1.6635 -1.6385 -1.6203 -1.6144 -1.6107 -1.6006 -1.5792 -1.5735 -1.5537 -1.5513 -1.5476 -1.5434 -1.5367 -1.5139 -1.5023 -1.4979 -1.4939 -1.4847 -1.4654 -1.4509 -1.4376 -1.4352 -1.4320 -1.4001 -1.3815 -1.3649 -1.3506 -1.3465 -1.3283 -1.3269 -1.3050 -1.3001 -1.2837 -1.2567 -1.2422 -1.2185 -1.2090 -1.1706 -1.1407 -1.1365 -1.0900 -1.0611 -1.0571 -1.0378 -1.0293 -1.0271 -1.0254 -1.0021 -0.9995 -0.9978 -0.9810 -0.9703 -0.9527 -0.9357 -0.9320 -0.9254 -0.9232 -0.9212 -0.8913 -0.8890 -0.8882 -0.8666 -0.8336 -0.8038 -0.7887 -0.7713 -0.7693 -0.7384 -0.7362 -0.7313 -0.6979 -0.6848 -0.6764 -0.6717 -0.6668 -0.6460 -0.6416 -0.6264 -0.5639 -0.5585 -0.5551 -0.5363 -0.5320 -0.5258 -0.5234 -0.4646 -0.4272 -0.4232 -0.4078 -0.4043 -0.3928 -0.3803 -0.3800 -0.3759 -0.3746 -0.3715 -0.3508 -0.3452 -0.3345 -0.3314 -0.2985 -0.2799 -0.2730 -0.2674 -0.2356 -0.2195 -0.2109 -0.2030 -0.1951 -0.1895 -0.1860 -0.1796 -0.1491 -0.1439 -0.1403 -0.1317 -0.1256 -0.1105 -0.1076 -0.1019 -0.0867 -0.0694 -0.0660 -0.0578 -0.0539 -0.0371 -0.0326 -0.0278 -0.0058 -0.0047 0.0114 0.0141 0.0285 0.0384 0.0533 0.0601 0.0744 0.0859 0.0918 0.0961 0.1049 0.1056 0.1107 0.1265 0.1520 0.1642 0.1698 0.1774 0.1828 0.1841 0.1898 0.2135 0.2151 0.2776 0.3292 0.3878 0.5488 0.6952 0.7094 0.9181 0.9548 0.9905 0.9931 1.0464 1.2196 1.2362 1.7177 1.8223 1.8548 1.9964 2.1530 2.2415 2.4280 2.4635 2.7743 2.8396 2.9119 3.0259 3.2001 3.3815 3.4261 3.5696 3.6155 3.8003 3.8387 4.1678 4.3375 4.4583 4.5829 4.6869 4.7740 4.7900 5.0667 5.1078 5.2205 5.3324 5.4154 5.5290 5.6269 5.6986 5.7620 5.8175 5.8457 5.8772 6.0410 6.2319 6.2935 6.3620 6.4192 6.4917 6.5369 6.6464 6.7115 6.8044 6.9171</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1660">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.89651 0.69543 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.89646 0.72432 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="1660">-23.4415 -21.2560 -20.2968 -14.2610 -12.7244 -10.5501 -8.9712 -8.2559 -7.6952 -7.3429 -6.6402 -6.3371 -6.1711 -6.1567 -5.9419 -5.6116 -5.1629 -5.1511 -5.0948 -5.0104 -4.6379 -4.6318 -4.2940 -4.0709 -4.0662 -4.0647 -4.0626 -3.9540 -3.9505 -3.9122 -3.6603 -3.6210 -3.5397 -3.4641 -3.4217 -3.3590 -3.0440 -3.0421 -3.0198 -3.0156 -2.9952 -2.9926 -2.9740 -2.9714 -2.9703 -2.9681 -2.8646 -2.8639 -2.7983 -2.6748 -2.6735 -2.6285 -2.6253 -2.5161 -2.5130 -2.4662 -2.4660 -2.3784 -2.3685 -2.3671 -2.3661 -2.3654 -2.3630 -2.3291 -2.2994 -2.2988 -2.2982 -2.2775 -2.2667 -2.2637 -2.1759 -2.1707 -2.1070 -2.1067 -2.0854 -2.0581 -2.0121 -2.0111 -1.9929 -1.9904 -1.9898 -1.9883 -1.8151 -1.8131 -1.7340 -1.7333 -1.6645 -1.6637 -1.6611 -1.6603 -1.6432 -1.6407 -1.6313 -1.5986 -1.5976 -1.5931 -1.5900 -1.4711 -1.4696 -1.4683 -1.4676 -1.3856 -1.3821 -1.3384 -1.3153 -1.3120 -1.2677 -1.2663 -1.2649 -1.2636 -1.2614 -1.2589 -1.2555 -1.2537 -1.1050 -1.0905 -1.0628 -1.0622 -1.0262 -1.0099 -1.0093 -1.0090 -1.0082 -1.0065 -1.0050 -0.8541 -0.8269 -0.8249 -0.8217 -0.8192 -0.8075 -0.7969 -0.7954 -0.7845 -0.7819 -0.7530 -0.7523 -0.7450 -0.7437 -0.7307 -0.7304 -0.7041 -0.7007 -0.6933 -0.6924 -0.6914 -0.6902 -0.6555 -0.6499 -0.5250 -0.5212 -0.5195 -0.5190 -0.5156 -0.5131 -0.4626 -0.4607 -0.4160 -0.3713 -0.3676 -0.2785 -0.2546 -0.2497 -0.2440 -0.2395 -0.2248 -0.2120 -0.2019 -0.2014 -0.2012 -0.2003 -0.1895 -0.1890 -0.1775 -0.1751 -0.1742 -0.1733 -0.1624 -0.1586 -0.1581 -0.1527 -0.1178 -0.1166 -0.0757 -0.0748 -0.0634 -0.0609 -0.0228 -0.0201 -0.0190 -0.0165 0.0565 0.0957 0.0997 0.1318 0.1337 0.1439 0.1440 0.2005 0.2031 0.2034 0.2044 0.2100 0.2140 0.2473 0.2558 0.2677 0.2959 0.3013 0.3097 0.3117 0.3276 0.3288 0.3298 0.3314 0.3452 0.3455 0.4466 0.4478 0.4613 0.4627 0.4642 0.4649 0.4851 0.4893 0.5161 0.5308 0.5316 0.5330 0.5345 0.5506 0.5511 0.5854 0.6143 0.6310 0.6328 0.6349 0.6363 0.6526 0.6530 0.6603 0.6617 0.6765 0.6779 0.6781 0.6784 0.7053 0.7058 0.7563 0.7569 0.7877 0.7881 0.8057 0.8058 0.9005 0.9163 0.9171 0.9204 0.9309 0.9688 0.9758 0.9781 0.9957 0.9967 1.0185 1.0195 1.0201 1.0209 1.0254 1.0261 1.0270 1.0457 1.0462 1.0504 1.0516 1.0603 1.0652 1.0665 1.1009 1.5529 1.5669 1.6276 1.6360 1.7259 1.7299 1.7320 1.7369 2.2136 2.2429 2.6075 3.1272 3.1773 3.4223 3.4327 3.4405 3.4513 3.5661 3.5685 3.5813 3.5837 3.9252 3.9623 4.6361 4.7495 5.0674 5.1830 5.2078 5.2159 5.2254 5.2280 5.4324 5.5624 5.5781 5.6107 5.7129 5.7849 5.8141 5.9138 6.0112 6.0910 6.2784 6.4439 6.4969 6.6872 6.7884 7.0060 7.0829 7.1084 7.3159 7.3793 7.3855 7.3933 -23.4416 -21.2559 -20.2969 -14.2610 -12.7245 -10.5500 -8.9711 -8.2559 -7.5264 -7.3387 -6.9853 -6.6393 -6.3205 -5.7827 -5.6124 -5.3130 -5.1525 -5.0951 -5.0383 -5.0056 -4.9806 -4.6077 -4.6045 -4.2965 -4.1274 -3.9540 -3.8233 -3.8150 -3.7782 -3.6638 -3.6286 -3.5690 -3.5638 -3.5245 -3.4506 -3.4404 -3.4112 -3.3463 -3.2941 -3.2393 -3.2381 -3.0065 -2.8692 -2.8648 -2.8209 -2.8201 -2.7596 -2.7556 -2.6540 -2.6530 -2.6197 -2.5235 -2.5206 -2.5063 -2.4977 -2.4774 -2.4744 -2.4705 -2.4445 -2.4272 -2.4267 -2.3757 -2.3366 -2.3359 -2.3175 -2.2589 -2.2574 -2.2435 -2.2307 -2.2208 -2.2195 -2.1774 -2.1767 -2.0618 -2.0533 -2.0507 -2.0441 -2.0055 -2.0009 -1.9979 -1.9270 -1.9220 -1.9184 -1.8270 -1.8235 -1.7594 -1.7572 -1.6921 -1.6905 -1.6748 -1.6747 -1.6629 -1.6505 -1.6473 -1.6255 -1.5547 -1.5510 -1.4671 -1.4660 -1.3875 -1.3859 -1.3769 -1.3745 -1.3706 -1.3417 -1.2987 -1.2969 -1.2669 -1.2530 -1.2028 -1.1738 -1.1676 -1.1670 -1.0708 -1.0700 -1.0693 -1.0374 -1.0359 -1.0307 -1.0292 -1.0248 -0.9826 -0.9063 -0.9059 -0.8999 -0.8860 -0.8835 -0.8807 -0.8671 -0.8450 -0.8434 -0.8356 -0.8350 -0.8322 -0.8116 -0.7903 -0.7883 -0.7861 -0.7853 -0.7424 -0.7331 -0.7247 -0.7021 -0.7014 -0.6920 -0.6788 -0.6647 -0.6640 -0.6290 -0.5746 -0.5745 -0.5238 -0.5190 -0.5159 -0.5039 -0.5028 -0.4632 -0.4599 -0.4587 -0.4384 -0.4359 -0.4187 -0.4168 -0.3343 -0.2873 -0.2848 -0.2669 -0.2508 -0.1886 -0.1844 -0.1839 -0.1826 -0.1811 -0.1745 -0.1736 -0.1682 -0.0622 -0.0612 -0.0288 -0.0278 0.0297 0.0321 0.0408 0.0503 0.0660 0.0759 0.0787 0.0853 0.0992 0.1003 0.1076 0.1097 0.1184 0.1247 0.1249 0.1253 0.1391 0.1401 0.1421 0.1685 0.1708 0.2025 0.2042 0.2162 0.2198 0.2746 0.2760 0.2800 0.3068 0.3083 0.3176 0.3178 0.3447 0.3452 0.3631 0.3926 0.3935 0.4182 0.4201 0.4260 0.4278 0.4476 0.4749 0.4758 0.4769 0.4967 0.5239 0.5243 0.5578 0.5608 0.5747 0.5748 0.6127 0.6139 0.6178 0.6179 0.6282 0.6516 0.6527 0.6557 0.6564 0.6684 0.7131 0.7212 0.7216 0.7232 0.7237 0.7240 0.7289 0.7491 0.7576 0.7584 0.7992 0.7994 0.8297 0.8497 0.8598 0.9176 0.9208 0.9218 0.9237 0.9242 0.9424 0.9427 0.9590 0.9609 0.9753 0.9757 0.9771 0.9798 0.9801 0.9973 1.0291 1.0295 1.0319 1.0325 1.0855 1.0888 1.2073 1.2094 1.2541 1.5425 1.5814 1.9072 1.9183 1.9836 1.9879 1.9922 2.3120 2.4763 2.4793 2.5914 2.5993 3.1028 3.5606 3.6262 3.6313 3.9386 4.0664 4.1647 4.2007 4.4459 4.4722 4.7120 4.7963 4.8277 4.9257 5.3008 5.4309 5.4341 5.6547 5.7193 5.7272 5.7664 5.8005 5.9077 6.1681 6.2612 6.3825 6.4845 6.5430 6.6165 6.6355 6.7417 6.8004 6.9089 6.9777 7.0044 7.0091 7.0314 7.0408 7.0423 -23.4414 -21.2563 -20.2975 -14.2427 -12.7621 -10.5020 -9.0049 -8.2489 -7.4078 -7.2980 -6.7115 -6.4867 -6.3523 -5.8886 -5.8841 -5.6579 -5.6097 -5.1141 -5.1009 -5.0041 -4.9262 -4.8698 -4.3795 -4.3672 -4.2683 -3.8477 -3.7883 -3.7184 -3.6823 -3.6618 -3.6042 -3.4617 -3.3569 -3.3370 -3.2695 -3.2231 -3.2155 -3.1959 -3.1937 -3.1591 -3.1182 -2.9388 -2.9102 -2.8573 -2.8002 -2.7904 -2.7440 -2.7084 -2.7039 -2.6855 -2.6135 -2.5937 -2.5925 -2.5837 -2.5809 -2.5781 -2.5659 -2.5268 -2.5090 -2.4882 -2.4831 -2.4660 -2.4637 -2.3981 -2.3549 -2.3474 -2.3455 -2.3092 -2.3013 -2.2794 -2.2720 -2.1739 -2.1718 -2.0447 -2.0232 -2.0175 -2.0076 -1.9091 -1.8552 -1.8523 -1.8502 -1.8315 -1.8301 -1.8145 -1.8045 -1.7869 -1.7840 -1.7653 -1.6506 -1.6480 -1.6370 -1.6274 -1.6244 -1.6240 -1.6029 -1.5742 -1.5475 -1.5437 -1.5210 -1.5191 -1.5178 -1.4636 -1.4607 -1.4568 -1.4531 -1.4351 -1.3615 -1.3247 -1.2297 -1.1841 -1.1755 -1.1641 -1.1618 -1.1462 -1.1079 -1.1048 -1.0596 -1.0476 -1.0457 -1.0410 -1.0264 -1.0252 -1.0203 -0.9735 -0.9506 -0.9291 -0.9261 -0.8835 -0.8820 -0.8792 -0.8355 -0.8332 -0.8200 -0.8150 -0.8099 -0.8076 -0.8052 -0.7457 -0.7437 -0.7430 -0.7161 -0.7137 -0.7122 -0.7092 -0.6656 -0.6564 -0.6472 -0.6081 -0.6033 -0.5216 -0.5209 -0.4587 -0.4566 -0.4563 -0.4490 -0.4453 -0.4403 -0.4157 -0.4132 -0.4091 -0.4078 -0.3815 -0.3804 -0.3324 -0.3115 -0.2714 -0.2660 -0.2430 -0.2325 -0.2266 -0.2229 -0.2165 -0.2103 -0.2067 -0.2044 -0.1941 -0.1809 -0.1794 -0.1760 -0.1552 -0.1516 -0.1513 -0.1368 -0.1344 -0.0904 -0.0867 -0.0863 -0.0816 -0.0184 0.0027 0.0076 0.0705 0.0797 0.0921 0.0944 0.0993 0.1158 0.1165 0.1279 0.1375 0.1457 0.1637 0.1650 0.1755 0.1846 0.2022 0.2060 0.2146 0.2157 0.2263 0.2488 0.2629 0.2852 0.2926 0.2938 0.3487 0.3497 0.3523 0.3538 0.3551 0.3560 0.3783 0.3826 0.4931 0.4959 0.5082 0.5632 0.5645 0.5702 0.5922 0.5934 0.6048 0.6329 0.6338 0.6353 0.6441 0.6486 0.6520 0.6535 0.6693 0.7002 0.7010 0.7093 0.7103 0.7712 0.7773 0.7811 0.7958 0.8387 0.8402 0.8473 0.8572 0.8795 0.9004 0.9057 0.9362 0.9364 0.9474 0.9499 0.9611 0.9626 0.9649 0.9706 0.9915 1.0053 1.0056 1.0137 1.0145 1.0449 1.0510 1.0600 1.0885 1.0924 1.0957 1.2949 1.3309 1.5028 1.5686 1.5832 1.8024 2.0022 2.0517 2.0527 2.3580 2.3715 2.3832 2.3842 2.4168 2.4503 2.8578 2.9146 2.9436 3.0907 3.1365 3.1397 3.3709 3.5196 3.5720 3.7425 3.7512 4.1745 4.1798 4.2976 4.2993 4.4255 4.4747 4.6308 4.6511 4.7333 4.7591 4.9481 5.3750 5.4825 5.5321 5.6744 5.7301 5.7864 5.8061 5.8608 6.0361 6.2478 6.3260 6.3654 6.4141 6.4512 6.4599 6.4975 6.5005 6.5276 6.7138 6.9053 7.0295 -23.4414 -21.2563 -20.2974 -14.2427 -12.7621 -10.5020 -9.0049 -8.2489 -7.3483 -7.1861 -6.7157 -6.6786 -6.3797 -6.2922 -5.8275 -5.6218 -5.4842 -5.0778 -4.9697 -4.9307 -4.8901 -4.7204 -4.2954 -4.2663 -4.2514 -3.9161 -3.7835 -3.7309 -3.7009 -3.6558 -3.5143 -3.4684 -3.4421 -3.3638 -3.3434 -3.3154 -3.2071 -3.1615 -3.1536 -3.1290 -3.1141 -3.0800 -3.0385 -2.9884 -2.8865 -2.8422 -2.8266 -2.7754 -2.7208 -2.6815 -2.6593 -2.6425 -2.6120 -2.5507 -2.5278 -2.5235 -2.4951 -2.4859 -2.4707 -2.4500 -2.4477 -2.4322 -2.3974 -2.3704 -2.3644 -2.3313 -2.3134 -2.2958 -2.2893 -2.2815 -2.2250 -2.2174 -2.1585 -2.0941 -2.0812 -2.0496 -2.0244 -1.9832 -1.9569 -1.9045 -1.8773 -1.8189 -1.8106 -1.8020 -1.7857 -1.7795 -1.7563 -1.7390 -1.7317 -1.7133 -1.6465 -1.6455 -1.6171 -1.6089 -1.5697 -1.5600 -1.5369 -1.5108 -1.4686 -1.4486 -1.4052 -1.3959 -1.3872 -1.3680 -1.3520 -1.3460 -1.3349 -1.3317 -1.2897 -1.2731 -1.2416 -1.2276 -1.1958 -1.1724 -1.1604 -1.1378 -1.0660 -1.0604 -1.0447 -1.0362 -1.0256 -1.0175 -0.9736 -0.9637 -0.9265 -0.9066 -0.9008 -0.8964 -0.8936 -0.8381 -0.8331 -0.8317 -0.7893 -0.7882 -0.7847 -0.7790 -0.7746 -0.7643 -0.7197 -0.7181 -0.7164 -0.6988 -0.6935 -0.6920 -0.6672 -0.6560 -0.6423 -0.6388 -0.6214 -0.6103 -0.5523 -0.5451 -0.5175 -0.5141 -0.5126 -0.4765 -0.4398 -0.4168 -0.4035 -0.3816 -0.3458 -0.3404 -0.3348 -0.3299 -0.3139 -0.3131 -0.3105 -0.3085 -0.2959 -0.2882 -0.2737 -0.2559 -0.2531 -0.2284 -0.2246 -0.2130 -0.2060 -0.1901 -0.1833 -0.1622 -0.1388 -0.1117 -0.0940 -0.0934 -0.0905 -0.0803 -0.0661 -0.0365 -0.0302 -0.0280 0.0290 0.0428 0.0547 0.0853 0.0951 0.0974 0.1230 0.1305 0.1391 0.1529 0.1927 0.2072 0.2496 0.2606 0.2837 0.2912 0.2992 0.3030 0.3107 0.3210 0.3276 0.3293 0.3329 0.3399 0.3672 0.3831 0.4019 0.4068 0.4233 0.4303 0.4325 0.4805 0.4911 0.5004 0.5234 0.5306 0.5663 0.5674 0.5878 0.5927 0.5938 0.6033 0.6126 0.6149 0.6208 0.6521 0.6560 0.6643 0.6667 0.6787 0.6854 0.6965 0.6983 0.7036 0.7156 0.7236 0.7628 0.7799 0.7936 0.8043 0.8055 0.8135 0.8151 0.8211 0.8391 0.8493 0.8892 0.8956 0.9005 0.9082 0.9232 0.9421 0.9434 0.9911 1.0014 1.0119 1.0198 1.0217 1.0330 1.0380 1.0574 1.1567 1.1710 1.2346 1.2724 1.3484 1.4482 1.5031 1.5366 1.5592 1.5870 1.7650 1.7716 2.0909 2.1248 2.2594 2.4184 2.4522 2.4689 2.6806 2.7410 3.0884 3.1372 3.1791 3.2684 3.4282 3.6660 3.7083 3.7240 3.9221 4.0496 4.1205 4.3471 4.4911 4.6935 4.7473 4.8101 4.8712 4.9397 5.0738 5.2739 5.3895 5.4700 5.5874 5.6589 5.8647 5.8855 5.9357 5.9939 6.0315 6.0372 6.0469 6.1973 6.4227 6.4566 6.5401 6.6256 6.7219 6.7822 6.8635 6.9404 6.9861 -23.4414 -21.2563 -20.2974 -14.2427 -12.7620 -10.5021 -9.0049 -8.2488 -7.3517 -7.1795 -6.7180 -6.6843 -6.3840 -6.2794 -5.8297 -5.6234 -5.4900 -5.0364 -5.0096 -4.9234 -4.8957 -4.7142 -4.2961 -4.2749 -4.2478 -3.9162 -3.7683 -3.7318 -3.7202 -3.6493 -3.5249 -3.4683 -3.4421 -3.3537 -3.3427 -3.3150 -3.2069 -3.1604 -3.1518 -3.1272 -3.1143 -3.0802 -3.0382 -2.9856 -2.8862 -2.8411 -2.8274 -2.7773 -2.7184 -2.6906 -2.6585 -2.6534 -2.6097 -2.5508 -2.5276 -2.5236 -2.4954 -2.4879 -2.4720 -2.4518 -2.4480 -2.4319 -2.3945 -2.3645 -2.3444 -2.3381 -2.3115 -2.3005 -2.2947 -2.2864 -2.2240 -2.2165 -2.1579 -2.0937 -2.0802 -2.0483 -2.0245 -1.9831 -1.9562 -1.9048 -1.8774 -1.8197 -1.8105 -1.8017 -1.7836 -1.7801 -1.7564 -1.7390 -1.7295 -1.7130 -1.6517 -1.6462 -1.6231 -1.6020 -1.5698 -1.5600 -1.5361 -1.5109 -1.4686 -1.4482 -1.4052 -1.3959 -1.3885 -1.3680 -1.3512 -1.3463 -1.3351 -1.3316 -1.2898 -1.2732 -1.2413 -1.2276 -1.1971 -1.1723 -1.1603 -1.1381 -1.0660 -1.0605 -1.0447 -1.0362 -1.0257 -1.0175 -0.9742 -0.9637 -0.9268 -0.9053 -0.9008 -0.8952 -0.8938 -0.8382 -0.8331 -0.8317 -0.7890 -0.7879 -0.7843 -0.7792 -0.7757 -0.7648 -0.7196 -0.7179 -0.7169 -0.6977 -0.6934 -0.6915 -0.6670 -0.6559 -0.6430 -0.6383 -0.6211 -0.6108 -0.5521 -0.5450 -0.5171 -0.5138 -0.5121 -0.4765 -0.4392 -0.4167 -0.4049 -0.3797 -0.3463 -0.3404 -0.3346 -0.3302 -0.3139 -0.3132 -0.3105 -0.3084 -0.2950 -0.2890 -0.2731 -0.2566 -0.2538 -0.2280 -0.2250 -0.2145 -0.2066 -0.1901 -0.1834 -0.1622 -0.1386 -0.1116 -0.0944 -0.0931 -0.0915 -0.0800 -0.0666 -0.0364 -0.0302 -0.0266 0.0289 0.0436 0.0544 0.0855 0.0951 0.0974 0.1233 0.1306 0.1388 0.1528 0.1926 0.2080 0.2490 0.2605 0.2834 0.2912 0.2994 0.3032 0.3101 0.3215 0.3275 0.3289 0.3328 0.3398 0.3670 0.3835 0.4017 0.4069 0.4233 0.4304 0.4317 0.4806 0.4935 0.4984 0.5236 0.5305 0.5664 0.5678 0.5875 0.5922 0.5936 0.6031 0.6126 0.6152 0.6197 0.6519 0.6568 0.6644 0.6667 0.6788 0.6856 0.6965 0.6982 0.7033 0.7160 0.7235 0.7629 0.7799 0.7935 0.8041 0.8056 0.8131 0.8152 0.8223 0.8391 0.8491 0.8892 0.8956 0.9005 0.9083 0.9235 0.9422 0.9434 0.9911 1.0020 1.0118 1.0199 1.0215 1.0329 1.0379 1.0574 1.1566 1.1702 1.2346 1.2711 1.3484 1.4476 1.5035 1.5356 1.5594 1.5870 1.7667 1.7715 2.0910 2.1277 2.2593 2.4181 2.4531 2.4683 2.6797 2.7386 3.0859 3.1374 3.1801 3.2682 3.4282 3.6722 3.7063 3.7254 3.9218 4.0443 4.1156 4.3455 4.4847 4.7206 4.7515 4.7993 4.8813 4.9219 5.1142 5.2683 5.3781 5.5118 5.5300 5.6541 5.8190 5.8967 5.9445 5.9690 6.0131 6.0386 6.0635 6.3528 6.3946 6.4421 6.5268 6.6279 6.7167 6.7676 6.8126 6.9223 6.9596</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1660">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 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 0.99998 0.99997 0.99946 0.99943 0.99819 0.99777 0.98401 0.98122 0.98085 0.98004 0.78419 0.77688 0.05284 0.05008 0.00097 0.00092 0.00004 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99954 0.99946 0.99911 0.99900 0.99428 0.66240 0.51545 0.50767 0.47772 0.46871 0.46247 0.37211 0.10051 0.04666 0.04326 0.00014 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99998 0.99998 0.99988 0.99973 0.99952 0.99938 0.99346 0.84800 0.83899 0.72480 0.71004 0.01014 0.00457 0.00266 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99951 0.99906 0.99673 0.99543 0.97936 0.95769 0.88531 0.86838 0.80736 0.61837 0.46982 0.02723 0.00318 0.00037 0.00005 0.00004 0.00001 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99953 0.99894 0.99667 0.99540 0.97904 0.95676 0.88544 0.86874 0.81139 0.61078 0.47264 0.02701 0.00319 0.00037 0.00005 0.00004 0.00001 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</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="189"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="4"
                          units="nonsi2:ev.angstrom-1">-0.004792 0.002002 0.348293 0.004817 0.002072 0.345825 -0.004931 0.001186 0.344264 0.002436 0.001843 0.346548 0.016400 -0.000391 0.350591 -0.016128 -0.000109 0.351205 0.015881 -0.000900 0.351326 -0.017650 -0.000953 0.349542 -0.004269 -0.001604 0.350038 0.004795 -0.001532 0.346267 -0.004551 -0.001153 0.347331 0.001463 -0.001972 0.349467 0.005454 0.000586 -0.342873 0.000752 -0.005909 -0.356763 -0.005702 -0.005230 -0.342968 0.002396 -0.001607 -0.351626 0.012573 -0.004094 -0.330400 -0.002698 -0.007051 -0.350093 -0.011863 0.000901 -0.340023 0.002687 -0.000216 -0.358313 0.009768 0.000593 -0.335314 -0.000732 0.002957 -0.351784 -0.006948 -0.005991 -0.342865 0.000442 -0.001212 -0.358004 0.001174 -0.000117 0.003200 -0.000321 0.000588 0.000645 -0.002064 0.002495 -0.001937 0.001473 -0.006099 -0.000757 -0.003951 -0.007592 -0.000506 0.004337 -0.003944 0.001902 -0.004360 0.001620 -0.004963 0.007339 0.000026 -0.004857 0.000082 0.001646 0.005197 0.002301 0.003079 0.004254 -0.001513 0.001060 0.002075 -0.002075 0.001348 0.000375 -0.002491 -0.003640 -0.000521 -0.001498 -0.000967 -0.001952 -0.000601 0.000085 0.003335 0.000875 0.003192 0.003555 -0.000171 -0.001340 0.001317 0.000469 -0.002196 0.000278 -0.000387 0.001569 -0.001032 0.000619 -0.005518 0.009900 -0.001752 0.000347 -0.002312 0.001819 0.007051 -0.001175 -0.001943 0.001104 -0.002030 -0.000793 0.002883 0.006485 0.000183 0.000301 0.004860 -0.008063 0.004535 0.001518 0.004128 0.001194 -0.008696 0.003212 0.006635 -0.007247 -0.000066 0.003824 -0.002835 0.007034 -0.001673 -0.007585 0.001289 0.002612 -0.005321 -0.006059 0.004016 -0.007166 0.025234 -0.016128 -0.003010 0.003571 0.020027 -0.002293 -0.013784 -0.013275 -0.000462 0.002432 0.008819 0.014436 -0.034501 0.024436 -0.018816 0.016246 -0.021611 0.003461 0.002973 0.007392 -0.000995 -0.004756 0.002185 0.347625 0.003665 0.002516 0.345996 -0.005025 0.001551 0.346862 0.003685 0.001807 0.347186 0.016550 0.000103 0.349998 -0.017070 0.000194 0.350549 0.015770 -0.000265 0.350179 -0.016690 -0.000388 0.348986 -0.004303 -0.002192 0.348003 0.003566 -0.002174 0.346720 -0.004239 -0.002061 0.347790 0.002456 -0.002380 0.347948 0.006327 0.000161 -0.344577 0.000005 -0.006419 -0.357638 -0.006395 -0.005384 -0.343812 0.002949 -0.002021 -0.352926 0.013240 -0.003646 -0.331260 -0.003197 -0.006301 -0.350899 -0.012596 0.001609 -0.340765 0.003337 0.000628 -0.359208 0.010460 0.000459 -0.336586 -0.001206 0.002703 -0.351691 -0.007900 -0.006365 -0.343827 0.001207 -0.001537 -0.359247 0.001385 0.000260 0.000863 -0.000730 0.000982 -0.000719 -0.002334 0.002743 -0.003137 0.001867 -0.004692 -0.002670 -0.002525 -0.006252 -0.002144 0.002765 -0.002765 0.000413 -0.003843 0.001826 -0.005449 0.004930 -0.001365 -0.003801 0.000751 0.000236 0.002378 0.001374 0.001766 0.002318 -0.001794 0.000537 0.001192 -0.001613 0.000151 -0.001590 -0.001499 -0.003981 -0.002003 -0.001292 -0.000910 -0.002374 -0.001337 -0.000262 0.002060 0.000430 0.003283 0.001983 0.000634 -0.000337 -0.000585 0.000622 -0.000963 0.000699 -0.001145 0.002458 -0.002035 0.000523 -0.004398 0.006659 -0.000514 -0.000343 -0.001392 0.001949 0.005718 -0.000623 -0.003115 0.000689 0.001308 -0.000830 0.001743 0.003785 0.001708 0.001658 0.006935 -0.008233 0.003603 0.002784 0.004123 0.000851 -0.005643 0.003451 0.004204 -0.002202 -0.001166 0.004414 -0.000130 0.002122 0.002064 0.002006 0.003084 0.003044 -0.002517 -0.002499 0.001738 0.002883 -0.027346 0.029822 -0.015626 0.002371 0.008787 0.001461 -0.008452 -0.001239 -0.000072 0.001615 0.000133 0.000454 0.021352 -0.020203 -0.000694 0.014247 -0.006940 0.006504 -0.000876 -0.000838 0.003314 -0.004742 0.002203 0.347656 0.003646 0.002531 0.346011 -0.005020 0.001553 0.346869 0.003683 0.001819 0.347196 0.016571 0.000099 0.349943 -0.017097 0.000190 0.350529 0.015768 -0.000264 0.350130 -0.016683 -0.000389 0.348974 -0.004292 -0.002203 0.348028 0.003551 -0.002184 0.346687 -0.004235 -0.002062 0.347795 0.002456 -0.002390 0.347955 0.006338 0.000167 -0.344588 -0.000002 -0.006419 -0.357613 -0.006399 -0.005369 -0.343790 0.002947 -0.002015 -0.352915 0.013245 -0.003631 -0.331275 -0.003192 -0.006287 -0.350881 -0.012607 0.001612 -0.340789 0.003337 0.000633 -0.359207 0.010474 0.000439 -0.336589 -0.001213 0.002688 -0.351701 -0.007916 -0.006380 -0.343828 0.001213 -0.001548 -0.359243 0.001396 0.000266 0.000850 -0.000725 0.000986 -0.000745 -0.002338 0.002741 -0.003129 0.001854 -0.004712 -0.002656 -0.002519 -0.006278 -0.002172 0.002772 -0.002785 0.000434 -0.003862 0.001818 -0.005434 0.004941 -0.001372 -0.003816 0.000759 0.000244 0.002358 0.001392 0.001783 0.002322 -0.001800 0.000559 0.001238 -0.001638 0.000168 -0.001572 -0.001511 -0.003980 -0.002044 -0.001286 -0.000912 -0.002375 -0.001331 -0.000234 0.002103 0.000420 0.003310 0.002076 0.000632 -0.000356 -0.000654 0.000634 -0.000981 0.000685 -0.001143 0.002426 -0.002036 0.000510 -0.004439 0.006695 -0.000510 -0.000330 -0.001485 0.001956 0.005744 -0.000667 -0.003124 0.000699 0.001224 -0.000838 0.001761 0.003775 0.001653 0.001655 0.006950 -0.008255 0.003612 0.002798 0.004101 0.000859 -0.005658 0.003455 0.004216 -0.002221 -0.001128 0.004402 -0.000136 0.002169 0.002045 0.001982 0.003106 0.003051 -0.002494 -0.002497 0.001751 0.002882 -0.026983 0.029445 -0.015494 0.002311 0.008855 0.001515 -0.008427 -0.001344 0.000009 0.001676 0.000212 0.000604 0.020891 -0.019810 -0.000921 0.014237 -0.007192 0.006538 -0.000783 -0.000670 0.003317 -0.004484 0.002114 0.347535 0.003503 0.002538 0.345623 -0.005324 0.001458 0.346917 0.003797 0.001711 0.347607 0.016835 -0.000006 0.349587 -0.017236 0.000029 0.349756 0.015411 -0.000391 0.350167 -0.016532 -0.000474 0.349092 -0.004145 -0.002385 0.347394 0.003432 -0.002411 0.346117 -0.004562 -0.002226 0.347834 0.002685 -0.002559 0.348216 0.006771 -0.000211 -0.344594 0.000024 -0.006614 -0.357588 -0.006762 -0.005532 -0.343983 0.002747 -0.002243 -0.353050 0.013537 -0.004167 -0.331717 -0.003052 -0.006435 -0.350896 -0.013064 0.001494 -0.341380 0.003352 0.000474 -0.359223 0.010959 0.000628 -0.336630 -0.001132 0.002465 -0.351339 -0.008467 -0.006305 -0.343977 0.001150 -0.001544 -0.359364 0.000556 0.001180 -0.001045 -0.000761 0.000650 -0.000881 -0.002095 0.000550 -0.001372 0.001019 -0.001875 -0.002793 -0.000998 -0.001175 -0.001635 0.001261 -0.001936 0.000012 -0.001200 0.001267 -0.002070 0.001817 -0.001513 -0.000617 0.000656 -0.000438 0.001050 0.001018 0.001131 0.001257 -0.001487 0.000536 0.001407 -0.001611 -0.000464 -0.001416 -0.002544 -0.000356 -0.000567 -0.001078 -0.000581 -0.002151 -0.001270 0.000038 0.001916 0.000023 0.002778 0.001342 0.000484 -0.000797 -0.000558 0.000563 -0.000458 0.000936 -0.000899 0.001988 -0.001891 0.000458 -0.003338 0.004508 -0.000144 -0.000806 -0.001510 0.002460 0.002565 -0.000135 -0.001299 0.001268 0.001378 -0.000884 0.000776 0.002355 0.002754 0.004172 0.007025 -0.006838 0.002644 0.001185 0.004533 0.000531 -0.003782 0.002365 0.001734 -0.000521 -0.003009 0.003818 0.000626 -0.000851 0.004709 0.007168 0.003507 0.002230 -0.001666 -0.000057 0.000397 0.008602 -0.009034 0.008563 -0.006676 0.000574 -0.004831 0.003545 0.002305 0.008825 -0.001192 -0.000597 -0.005223 -0.011670 0.016736 -0.009824 -0.004682 0.001353 0.010762 0.000768 -0.007225 0.001093 0.001648</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">-332.39140530</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-332.34752304</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-332.36946417</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7220</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3335745E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.951087999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.463315999</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="1.24389"
                        yFract="0.1666672"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="3.73166"
                        yFract="0.50000027"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.24389"
                        xFract="0.1250004"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="3.73166"
                        xFract="0.3750002"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.21943"
                        xFract="0.6250"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="8.7072"
                        xFract="0.8749998"
                        y3="6.21943"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="2.48777"
                        yFract="0.33333307"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="2.48777"
                        xFract="0.2499998"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="4.97554"
                        xFract="0.4999996"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="7.46332"
                        xFract="0.7500004"
                        y3="4.97554"
                        yFract="0.66666613"
                        z3="1.75912"
                        zFract="0.087956"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="1.24677"
                        xFract="0.12528982"
                        y3="1.23966"
                        yFract="0.16610043"
                        z3="3.52734"
                        zFract="0.176367"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.72932"
                        xFract="0.37476505"
                        y3="1.24054"
                        yFract="0.16621834"
                        z3="3.52509"
                        zFract="0.1762545"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="6.21948"
                        xFract="0.62500502"
                        y3="1.24398"
                        yFract="0.16667926"
                        z3="3.5218"
                        zFract="0.17609"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="8.70795"
                        xFract="0.87507517"
                        y3="1.24467"
                        yFract="0.16677171"
                        z3="3.52293"
                        zFract="0.1761465"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="1.24562"
                        xFract="0.12517425"
                        y3="3.73149"
                        yFract="0.49997749"
                        z3="3.52321"
                        zFract="0.1761605"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="3.72886"
                        xFract="0.37471882"
                        y3="3.73046"
                        yFract="0.49983948"
                        z3="3.52307"
                        zFract="0.1761535"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="6.22329"
                        xFract="0.6253879"
                        y3="3.73025"
                        yFract="0.49981134"
                        z3="3.52234"
                        zFract="0.176117"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="8.70501"
                        xFract="0.87477972"
                        y3="3.73215"
                        yFract="0.50006592"
                        z3="3.52351"
                        zFract="0.1761755"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="1.24635"
                        xFract="0.12524761"
                        y3="6.2207"
                        yFract="0.8335035"
                        z3="3.52709"
                        zFract="0.1763545"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="3.72938"
                        xFract="0.37477108"
                        y3="6.21869"
                        yFract="0.83323418"
                        z3="3.52635"
                        zFract="0.1763175"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="6.22051"
                        xFract="0.62510853"
                        y3="6.21776"
                        yFract="0.83310957"
                        z3="3.52219"
                        zFract="0.1761095"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.70862"
                        xFract="0.8751425"
                        y3="6.21885"
                        yFract="0.83325562"
                        z3="3.52343"
                        zFract="0.1761715"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="9.94911"
                        xFract="0.99980123"
                        y3="0.00042"
                        yFract="0.00005628"
                        z3="5.21625"
                        zFract="0.2608125"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="2.48901"
                        xFract="0.25012441"
                        y3="7.46081"
                        yFract="0.99966422"
                        z3="5.23647"
                        zFract="0.2618235"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.97935"
                        xFract="0.50038247"
                        y3="7.46254"
                        yFract="0.99989602"
                        z3="5.20998"
                        zFract="0.260499"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="7.46559"
                        xFract="0.75022852"
                        y3="0.00045"
                        yFract="0.00006029"
                        z3="5.21216"
                        zFract="0.260608"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="9.95071"
                        xFract="0.99996201"
                        y3="2.48768"
                        yFract="0.33332101"
                        z3="5.21278"
                        zFract="0.260639"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="2.48699"
                        xFract="0.24992142"
                        y3="2.48596"
                        yFract="0.33309055"
                        z3="5.21349"
                        zFract="0.2606745"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="4.97581"
                        xFract="0.50002673"
                        y3="2.48492"
                        yFract="0.3329512"
                        z3="5.21283"
                        zFract="0.2606415"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="7.46331"
                        xFract="0.7499994"
                        y3="2.48748"
                        yFract="0.33329421"
                        z3="5.21477"
                        zFract="0.2607385"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="9.95061"
                        xFract="0.99995197"
                        y3="4.97491"
                        yFract="0.66658172"
                        z3="5.21391"
                        zFract="0.2606955"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="2.4870"
                        xFract="0.24992242"
                        y3="4.97005"
                        yFract="0.66593053"
                        z3="5.21717"
                        zFract="0.2608585"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="4.97889"
                        xFract="0.50033624"
                        y3="4.97145"
                        yFract="0.66611812"
                        z3="5.20792"
                        zFract="0.260396"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="7.46364"
                        xFract="0.75003256"
                        y3="4.9751"
                        yFract="0.66660718"
                        z3="5.21757"
                        zFract="0.2608785"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.93475"
                        xFract="0.6968836"
                        y3="7.41889"
                        yFract="0.99404742"
                        z3="8.78697"
                        zFract="0.4393485"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.29923"
                        xFract="0.5325277"
                        y3="0.4716"
                        yFract="0.06318907"
                        z3="9.3733"
                        zFract="0.468665"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.60289"
                        xFract="0.56304296"
                        y3="0.27074"
                        yFract="0.0362761"
                        z3="7.6149"
                        zFract="0.380745"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.32678"
                        xFract="0.23382167"
                        y3="4.16217"
                        yFract="0.55768374"
                        z3="7.5669"
                        zFract="0.378345"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.12051"
                        xFract="0.21309328"
                        y3="4.27693"
                        yFract="0.57306029"
                        z3="9.33647"
                        zFract="0.4668235"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.3806"
                        xFract="0.33972165"
                        y3="1.89787"
                        yFract="0.25429313"
                        z3="7.79195"
                        zFract="0.3895975"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.77374"
                        xFract="0.17824584"
                        y3="1.90624"
                        yFract="0.25541462"
                        z3="8.55074"
                        zFract="0.427537"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.23514"
                        xFract="0.32510415"
                        y3="1.98148"
                        yFract="0.26549593"
                        z3="9.56984"
                        zFract="0.478492"/>
                  <atom elementType="C"
                        id="a57"
                        x3="4.23257"
                        xFract="0.42533741"
                        y3="5.65604"
                        yFract="0.75784544"
                        z3="8.53032"
                        zFract="0.426516"/>
                  <atom elementType="C"
                        id="a58"
                        x3="5.85377"
                        xFract="0.58825427"
                        y3="7.35403"
                        yFract="0.98535691"
                        z3="8.62302"
                        zFract="0.431151"/>
                  <atom elementType="C"
                        id="a59"
                        x3="2.73428"
                        xFract="0.27477196"
                        y3="3.82558"
                        yFract="0.51258449"
                        z3="8.54181"
                        zFract="0.4270905"/>
                  <atom elementType="C"
                        id="a60"
                        x3="2.79028"
                        xFract="0.28039949"
                        y3="2.31911"
                        yFract="0.31073453"
                        z3="8.62316"
                        zFract="0.431158"/>
                  <atom elementType="O"
                        id="a61"
                        x3="3.34335"
                        xFract="0.33597834"
                        y3="6.45844"
                        yFract="0.86535797"
                        z3="8.2742"
                        zFract="0.41371"/>
                  <atom elementType="O"
                        id="a62"
                        x3="5.5350"
                        xFract="0.55622059"
                        y3="5.95094"
                        yFract="0.79735871"
                        z3="8.72837"
                        zFract="0.4364185"/>
                  <atom elementType="O"
                        id="a63"
                        x3="4.09595"
                        xFract="0.41160826"
                        y3="4.32428"
                        yFract="0.57940465"
                        z3="8.67222"
                        zFract="0.433611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
               </bondArray>
               <formula concise="C4H8Ni48O3">
                  <atomArray count="4 8 48 3" elementType="C H Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2913.3242000000027</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
