<?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">2024-06-14T07:15:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="22.00255131"
                        xFract="0.98689545"
                        y3="12.80780842"
                        yFract="0.99913869"
                        z3="7.00268522"
                        zFract="0.36856238"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.03777732"
                        xFract="0.04274482"
                        y3="0.70160422"
                        yFract="0.05473223"
                        z3="6.99875165"
                        zFract="0.36835535"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.84881469"
                        xFract="0.98800782"
                        y3="2.12070533"
                        yFract="0.16543648"
                        z3="6.99524748"
                        zFract="0.36817092"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.27777093"
                        xFract="0.04327424"
                        y3="2.83576305"
                        yFract="0.22121822"
                        z3="6.98838164"
                        zFract="0.36780956"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.06995449"
                        xFract="0.98710205"
                        y3="4.25900337"
                        yFract="0.33224537"
                        z3="6.98442831"
                        zFract="0.36760149"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.50338581"
                        xFract="0.04269735"
                        y3="4.97338042"
                        yFract="0.38797401"
                        z3="6.97764436"
                        zFract="0.36724444"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.30108301"
                        xFract="0.9869235"
                        y3="6.39595813"
                        yFract="0.49894947"
                        z3="6.98081793"
                        zFract="0.36741147"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.73583014"
                        xFract="0.04248047"
                        y3="7.11359693"
                        yFract="0.55493256"
                        z3="6.97551009"
                        zFract="0.36713211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.5291391"
                        xFract="0.98647656"
                        y3="8.53447217"
                        yFract="0.66577521"
                        z3="6.98665568"
                        zFract="0.36771872"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.95398003"
                        xFract="0.04095543"
                        y3="9.26259294"
                        yFract="0.722576"
                        z3="6.98901453"
                        zFract="0.36784287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.75817062"
                        xFract="0.98581554"
                        y3="10.68016425"
                        yFract="0.83316091"
                        z3="7.00006417"
                        zFract="0.36842443"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.1879953"
                        xFract="0.04124129"
                        y3="11.39264129"
                        yFract="0.88874133"
                        z3="7.00080878"
                        zFract="0.36846362"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27361189"
                        xFract="0.15359297"
                        y3="0.00024099"
                        yFract="0.0000188"
                        z3="6.99544546"
                        zFract="0.36818134"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50926032"
                        xFract="0.20957197"
                        y3="0.70527412"
                        yFract="0.05501852"
                        z3="6.99090256"
                        zFract="0.36794224"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.51519168"
                        xFract="0.15439906"
                        y3="2.13005399"
                        yFract="0.16616577"
                        z3="6.98634294"
                        zFract="0.36770226"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.74701596"
                        xFract="0.20997077"
                        y3="2.83890547"
                        yFract="0.22146336"
                        z3="6.979308"
                        zFract="0.367332"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.7499244"
                        xFract="0.15448569"
                        y3="4.26645279"
                        yFract="0.3328265"
                        z3="6.973228"
                        zFract="0.367012"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.99118166"
                        xFract="0.15460547"
                        y3="6.41330254"
                        yFract="0.50030251"
                        z3="6.96458908"
                        zFract="0.36655732"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.19082713"
                        xFract="0.15194746"
                        y3="8.55929472"
                        yFract="0.66771162"
                        z3="6.97486086"
                        zFract="0.36709794"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.43699819"
                        xFract="0.20736296"
                        y3="9.2970004"
                        yFract="0.72526013"
                        z3="6.98011512"
                        zFract="0.36737448"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.42834068"
                        xFract="0.15205163"
                        y3="10.70006039"
                        yFract="0.83471301"
                        z3="6.99277406"
                        zFract="0.36804074"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.66769516"
                        xFract="0.20845455"
                        y3="11.40064422"
                        yFract="0.88936564"
                        z3="6.99172089"
                        zFract="0.36798531"/>
                  <atom elementType="C"
                        id="a23"
                        x3="12.137283"
                        xFract="0.32060163"
                        y3="12.80290278"
                        yFract="0.998756"
                        z3="6.98883669"
                        zFract="0.36783351"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.97350637"
                        xFract="0.37661868"
                        y3="0.69078024"
                        yFract="0.05388785"
                        z3="6.98743848"
                        zFract="0.36775992"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.98030401"
                        xFract="0.32132751"
                        y3="2.12009246"
                        yFract="0.16538867"
                        z3="6.98273142"
                        zFract="0.36751218"/>
                  <atom elementType="C"
                        id="a26"
                        x3="10.84799739"
                        xFract="0.37228907"
                        y3="9.24464758"
                        yFract="0.72117608"
                        z3="6.98027149"
                        zFract="0.36738271"/>
                  <atom elementType="C"
                        id="a27"
                        x3="10.88479833"
                        xFract="0.31902171"
                        y3="10.6740412"
                        yFract="0.83268325"
                        z3="6.98371866"
                        zFract="0.36756414"/>
                  <atom elementType="C"
                        id="a28"
                        x3="12.12873103"
                        xFract="0.3756525"
                        y3="11.37671271"
                        yFract="0.88749874"
                        z3="6.9858231"
                        zFract="0.3676749"/>
                  <atom elementType="C"
                        id="a29"
                        x3="14.60624894"
                        xFract="0.48746415"
                        y3="12.80130619"
                        yFract="0.99863145"
                        z3="6.98897501"
                        zFract="0.36784079"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.44709636"
                        xFract="0.54340379"
                        y3="0.69917735"
                        yFract="0.05454291"
                        z3="6.99408886"
                        zFract="0.36810994"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.4713121"
                        xFract="0.48919776"
                        y3="2.13083811"
                        yFract="0.16622694"
                        z3="7.00115952"
                        zFract="0.36848208"/>
                  <atom elementType="C"
                        id="a32"
                        x3="12.11751665"
                        xFract="0.54169717"
                        y3="7.10028558"
                        yFract="0.55389414"
                        z3="6.98475017"
                        zFract="0.36761843"/>
                  <atom elementType="C"
                        id="a33"
                        x3="12.09025837"
                        xFract="0.48388154"
                        y3="8.53533257"
                        yFract="0.66584233"
                        z3="6.98158553"
                        zFract="0.36745187"/>
                  <atom elementType="C"
                        id="a34"
                        x3="13.33372297"
                        xFract="0.54061864"
                        y3="9.23446775"
                        yFract="0.72038195"
                        z3="6.98268164"
                        zFract="0.36750956"/>
                  <atom elementType="C"
                        id="a35"
                        x3="13.35635194"
                        xFract="0.4864167"
                        y3="10.66327529"
                        yFract="0.8318434"
                        z3="6.9846888"
                        zFract="0.3676152"/>
                  <atom elementType="C"
                        id="a36"
                        x3="14.59432258"
                        xFract="0.54232782"
                        y3="11.37407088"
                        yFract="0.88729265"
                        z3="6.98839361"
                        zFract="0.36781019"/>
                  <atom elementType="C"
                        id="a37"
                        x3="17.06992511"
                        xFract="0.6540939"
                        y3="12.79651515"
                        yFract="0.9982577"
                        z3="6.99658318"
                        zFract="0.36824122"/>
                  <atom elementType="C"
                        id="a38"
                        x3="10.90519087"
                        xFract="0.7098456"
                        y3="0.68953693"
                        yFract="0.05379086"
                        z3="6.99772888"
                        zFract="0.36830152"/>
                  <atom elementType="C"
                        id="a39"
                        x3="10.91463206"
                        xFract="0.6550237"
                        y3="2.11139692"
                        yFract="0.16471033"
                        z3="7.00226399"
                        zFract="0.36854021"/>
                  <atom elementType="C"
                        id="a40"
                        x3="12.17113672"
                        xFract="0.7125425"
                        y3="2.81307715"
                        yFract="0.21944849"
                        z3="7.00132178"
                        zFract="0.36849062"/>
                  <atom elementType="C"
                        id="a41"
                        x3="13.32624599"
                        xFract="0.70865675"
                        y3="4.91340679"
                        yFract="0.38329546"
                        z3="6.9961154"
                        zFract="0.3682166"/>
                  <atom elementType="C"
                        id="a42"
                        x3="13.35379402"
                        xFract="0.65455995"
                        y3="6.34803883"
                        yFract="0.49521128"
                        z3="6.98351688"
                        zFract="0.36755352"/>
                  <atom elementType="C"
                        id="a43"
                        x3="14.57652651"
                        xFract="0.70873316"
                        y3="7.07699719"
                        yFract="0.55207741"
                        z3="6.98352942"
                        zFract="0.36755418"/>
                  <atom elementType="C"
                        id="a44"
                        x3="14.57114046"
                        xFract="0.65239352"
                        y3="8.512087"
                        yFract="0.66402894"
                        z3="6.98523619"
                        zFract="0.36764401"/>
                  <atom elementType="C"
                        id="a45"
                        x3="15.80926045"
                        xFract="0.70813242"
                        y3="9.22755659"
                        yFract="0.71984281"
                        z3="6.99128693"
                        zFract="0.36796247"/>
                  <atom elementType="C"
                        id="a46"
                        x3="15.82293751"
                        xFract="0.65337208"
                        y3="10.65517506"
                        yFract="0.8312115"
                        z3="6.99265436"
                        zFract="0.36803444"/>
                  <atom elementType="C"
                        id="a47"
                        x3="17.05806144"
                        xFract="0.70896013"
                        y3="11.36932278"
                        yFract="0.88692225"
                        z3="6.99689554"
                        zFract="0.36825766"/>
                  <atom elementType="C"
                        id="a48"
                        x3="19.53590891"
                        xFract="0.82071361"
                        y3="12.79597842"
                        yFract="0.99821583"
                        z3="7.00134933"
                        zFract="0.36849207"/>
                  <atom elementType="C"
                        id="a49"
                        x3="13.36915791"
                        xFract="0.87646401"
                        y3="0.6855404"
                        yFract="0.05347909"
                        z3="7.0019104"
                        zFract="0.3685216"/>
                  <atom elementType="C"
                        id="a50"
                        x3="13.38667407"
                        xFract="0.82219529"
                        y3="2.10720439"
                        yFract="0.16438327"
                        z3="6.9987697"
                        zFract="0.3683563"/>
                  <atom elementType="C"
                        id="a51"
                        x3="14.61442553"
                        xFract="0.87722647"
                        y3="2.82285947"
                        yFract="0.22021161"
                        z3="6.99625239"
                        zFract="0.36822381"/>
                  <atom elementType="C"
                        id="a52"
                        x3="14.58786901"
                        xFract="0.82021012"
                        y3="4.23863025"
                        yFract="0.33065606"
                        z3="6.99322132"
                        zFract="0.36806428"/>
                  <atom elementType="C"
                        id="a53"
                        x3="15.82536443"
                        xFract="0.87556837"
                        y3="4.96277705"
                        yFract="0.38714684"
                        z3="6.98803964"
                        zFract="0.36779156"/>
                  <atom elementType="C"
                        id="a54"
                        x3="15.82513434"
                        xFract="0.82023071"
                        y3="6.38110877"
                        yFract="0.49779107"
                        z3="6.98714778"
                        zFract="0.36774462"/>
                  <atom elementType="C"
                        id="a55"
                        x3="17.0596146"
                        xFract="0.87560675"
                        y3="7.09957708"
                        yFract="0.55383887"
                        z3="6.98829728"
                        zFract="0.36780512"/>
                  <atom elementType="C"
                        id="a56"
                        x3="17.05255741"
                        xFract="0.81958567"
                        y3="8.52360525"
                        yFract="0.66492748"
                        z3="6.99243738"
                        zFract="0.36802302"/>
                  <atom elementType="C"
                        id="a57"
                        x3="18.2854444"
                        xFract="0.87495527"
                        y3="9.23947902"
                        yFract="0.72077288"
                        z3="6.99467102"
                        zFract="0.36814058"/>
                  <atom elementType="C"
                        id="a58"
                        x3="18.28998001"
                        xFract="0.81982754"
                        y3="10.66068306"
                        yFract="0.83164118"
                        z3="6.99911721"
                        zFract="0.36837459"/>
                  <atom elementType="C"
                        id="a59"
                        x3="19.52443482"
                        xFract="0.87523045"
                        y3="11.37841839"
                        yFract="0.8876318"
                        z3="7.00215778"
                        zFract="0.36853462"/>
                  <atom elementType="C"
                        id="a60"
                        x3="7.21249413"
                        xFract="0.32138378"
                        y3="4.25286571"
                        yFract="0.33176657"
                        z3="6.97749825"
                        zFract="0.36723675"/>
                  <atom elementType="C"
                        id="a61"
                        x3="7.21249057"
                        xFract="0.3775811"
                        y3="2.81208959"
                        yFract="0.21937145"
                        z3="6.98647157"
                        zFract="0.36770903"/>
                  <atom elementType="C"
                        id="a62"
                        x3="5.97865767"
                        xFract="0.20972662"
                        y3="4.97843091"
                        yFract="0.388368"
                        z3="6.96874191"
                        zFract="0.36677589"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.48062118"
                        xFract="0.38659463"
                        y3="4.77747007"
                        yFract="0.37269102"
                        z3="6.98973349"
                        zFract="0.36788071"/>
                  <atom elementType="C"
                        id="a64"
                        x3="11.01974754"
                        xFract="0.49837915"
                        y3="6.30946807"
                        yFract="0.49220237"
                        z3="7.00969926"
                        zFract="0.36893154"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.70625293"
                        xFract="0.54450245"
                        y3="2.85193339"
                        yFract="0.22247967"
                        z3="7.01490982"
                        zFract="0.36920578"/>
                  <atom elementType="C"
                        id="a66"
                        x3="7.18396155"
                        xFract="0.20639591"
                        y3="7.15147022"
                        yFract="0.55788706"
                        z3="6.95927136"
                        zFract="0.36627744"/>
                  <atom elementType="N"
                        id="a67"
                        x3="12.1348899"
                        xFract="0.6565917"
                        y3="4.18474557"
                        yFract="0.32645251"
                        z3="7.00419325"
                        zFract="0.36864175"/>
                  <atom elementType="N"
                        id="a68"
                        x3="9.62429937"
                        xFract="0.31453885"
                        y3="8.60572318"
                        yFract="0.67133351"
                        z3="6.97781479"
                        zFract="0.36725341"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.22919114"
                        xFract="0.50501996"
                        y3="4.76992912"
                        yFract="0.37210275"
                        z3="7.09348413"
                        zFract="0.37334127"/>
                  <atom elementType="Zn"
                        id="a70"
                        x3="9.06509265"
                        xFract="0.34954398"
                        y3="6.73969775"
                        yFract="0.52576464"
                        z3="6.95764496"
                        zFract="0.36619184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a57" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a18 a66" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a68" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
                  <bond atomRefs2="a41 a67" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C66FeN2Zn">
                  <atomArray count="66 1 2 1" elementType="C Fe N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">941.9736000000006</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">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">294.0000</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">0.05</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>
            </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 C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE Fe 06Sep2000|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">C N Fe Zn</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 14.001 55.847 65.390</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 5.000 8.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">66 2 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">Aut_ mesh</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1140">-23.2517 -22.8607 -21.9495 -21.6129 -21.5653 -21.4818 -21.2769 -20.8748 -20.5359 -20.3565 -20.1613 -20.1480 -20.0205 -19.8256 -19.7886 -19.6549 -19.4296 -19.3290 -18.7001 -18.3452 -18.0971 -17.9668 -17.8957 -17.8181 -17.7929 -17.7710 -17.7276 -17.6119 -17.3989 -17.1992 -17.0118 -16.5777 -16.2701 -16.0380 -15.9229 -15.7946 -15.4278 -15.1600 -15.0475 -14.7038 -14.5831 -14.4620 -14.3419 -14.2739 -14.2430 -14.1351 -14.0582 -14.0306 -13.6623 -13.3102 -13.2453 -13.1170 -13.0335 -12.6789 -12.6409 -12.5061 -12.0215 -11.9747 -11.7523 -11.6125 -11.6076 -11.2530 -11.1106 -11.0661 -11.0371 -10.9368 -10.9308 -10.8173 -10.7792 -10.7598 -10.7283 -10.6709 -10.6557 -10.5814 -10.5795 -10.5483 -10.3403 -10.2800 -10.0869 -9.8698 -9.8530 -9.7950 -9.6255 -9.5690 -9.5518 -9.5296 -9.4629 -9.4408 -9.3785 -9.2962 -9.2144 -9.0426 -9.0246 -9.0011 -8.9263 -8.8472 -8.7608 -8.6507 -8.5557 -8.5261 -8.4292 -8.2897 -8.2573 -8.1919 -8.1834 -8.1013 -8.0876 -8.0574 -7.9567 -7.8920 -7.7247 -7.6989 -7.5039 -7.4533 -7.4372 -7.3391 -7.2274 -7.2134 -7.1039 -7.0641 -6.9994 -6.9579 -6.8638 -6.6215 -6.3202 -6.0839 -6.0388 -5.9791 -5.7816 -5.5320 -5.5194 -5.4270 -5.4228 -5.3867 -5.3682 -5.3536 -5.2858 -5.2412 -5.1886 -5.1242 -5.1000 -5.0681 -4.7727 -4.4276 -3.6253 -3.4793 -3.2548 -2.5719 -2.5001 -2.2522 -1.9773 -1.2264 -1.0388 -0.9746 -0.8772 -0.8207 -0.4447 -0.3532 -0.2519 -0.2390 -0.2164 -0.1692 -0.1580 0.2198 0.4525 0.5671 0.6051 0.7510 1.2030 1.3334 1.3853 1.4356 1.4508 1.4784 1.5031 1.5456 1.6301 1.7032 1.9869 2.1723 2.2020 2.2389 2.2417 2.2743 2.2798 2.2947 2.5647 2.5894 2.5961 2.6011 2.6123 2.6252 2.6382 2.6803 2.8315 2.8506 3.0139 3.0935 3.1870 3.2206 3.2352 3.2431 3.2596 3.2988 3.5325 3.5751 3.5909 3.6141 3.6208 3.6225 3.6422 3.6517 3.6833 3.8022 3.9448 3.9538 4.0144 4.0326 4.0364 4.0458 4.0602 4.0878 4.1022 4.1117 4.1216 4.1339 4.1470 4.1545 -23.2506 -22.8632 -21.9157 -21.7814 -21.5615 -21.3072 -21.0886 -20.9523 -20.7490 -20.4862 -20.2881 -20.1872 -19.9874 -19.8163 -19.6710 -19.4036 -19.1576 -18.9305 -18.8528 -18.6822 -18.5203 -18.4352 -18.1188 -17.8864 -17.8215 -17.5735 -17.4864 -17.4176 -17.1413 -16.9505 -16.7997 -16.6366 -16.2870 -16.0924 -15.8125 -15.6170 -15.4673 -15.3135 -15.1920 -15.0328 -14.8916 -14.7847 -14.5619 -14.4220 -14.2325 -13.8595 -13.8138 -13.6154 -13.4602 -13.3711 -13.1261 -12.9143 -12.8659 -12.5964 -12.4200 -12.3688 -12.2230 -12.0110 -11.8464 -11.7091 -11.6477 -11.5116 -11.4547 -11.3455 -11.2249 -11.1442 -11.0546 -10.9380 -10.9239 -10.8433 -10.7100 -10.6572 -10.4497 -10.3385 -10.2770 -10.2532 -10.0667 -10.0337 -9.9878 -9.9403 -9.8473 -9.7519 -9.7376 -9.6902 -9.6168 -9.5352 -9.3792 -9.3181 -9.2917 -9.1957 -9.1444 -9.1333 -9.0734 -9.0029 -8.9348 -8.8893 -8.8834 -8.7438 -8.6420 -8.6277 -8.5031 -8.4748 -8.3187 -8.2166 -8.1678 -8.1500 -8.0212 -7.9460 -7.9243 -7.9136 -7.6841 -7.6432 -7.5125 -7.4634 -7.4017 -7.3513 -7.2457 -7.0984 -7.0396 -6.8470 -6.8063 -6.6610 -6.5819 -6.4802 -6.4542 -6.3313 -6.2567 -6.2306 -6.1189 -6.0538 -5.7709 -5.5945 -5.5072 -5.4402 -5.3741 -5.3090 -5.2110 -5.1352 -5.0668 -5.0071 -4.6797 -4.6219 -4.5249 -4.3420 -3.9508 -3.6321 -3.4227 -2.7165 -2.2678 -2.1766 -1.6399 -1.2974 -1.1212 -1.0459 -1.0326 -0.9105 -0.8047 -0.6043 -0.4508 -0.2624 -0.1391 -0.0165 0.3859 0.4589 0.6783 0.6876 0.7150 0.9033 0.9726 1.1788 1.2504 1.3023 1.4025 1.5407 1.6251 1.7857 1.7895 1.8135 1.8683 1.9064 2.0460 2.0922 2.1004 2.1440 2.2987 2.3746 2.4013 2.4146 2.4618 2.5215 2.6437 2.7602 2.8451 2.9116 2.9422 3.0066 3.0235 3.0383 3.0871 3.1607 3.1828 3.2416 3.2663 3.3045 3.3195 3.3591 3.4155 3.4396 3.4669 3.5907 3.6165 3.6251 3.6513 3.6744 3.7865 3.8185 3.9473 3.9642 3.9851 4.0260 4.0641 4.1525 4.1710 4.1947 4.2230 4.2670 4.2943 4.3965 -23.2507 -22.8626 -21.9168 -21.7759 -21.5849 -21.2840 -21.0907 -20.9388 -20.7356 -20.4908 -20.3371 -20.1939 -20.0064 -19.8088 -19.6220 -19.3886 -19.1644 -18.9470 -18.8119 -18.6809 -18.5178 -18.4716 -18.0848 -17.9419 -17.8800 -17.5527 -17.4716 -17.3868 -17.1186 -16.9823 -16.8060 -16.6157 -16.2573 -16.0896 -15.7888 -15.6176 -15.5085 -15.2980 -15.2422 -15.0135 -14.9031 -14.8050 -14.5514 -14.3983 -14.2570 -13.8610 -13.8091 -13.6132 -13.4061 -13.3750 -13.1273 -12.9476 -12.8638 -12.6415 -12.4300 -12.3381 -12.1824 -11.8957 -11.8642 -11.7641 -11.6919 -11.5239 -11.4465 -11.3543 -11.2218 -11.1463 -11.0589 -10.9820 -10.9357 -10.8236 -10.7171 -10.6631 -10.4168 -10.3359 -10.2773 -10.2316 -10.0803 -10.0198 -9.9866 -9.9231 -9.8596 -9.7667 -9.7399 -9.6511 -9.6367 -9.5131 -9.3919 -9.3129 -9.2832 -9.2153 -9.1487 -9.1252 -9.0924 -9.0232 -8.9279 -8.8605 -8.8258 -8.7715 -8.7342 -8.5867 -8.4995 -8.4529 -8.3414 -8.2174 -8.1717 -8.1430 -8.0312 -7.9524 -7.9355 -7.9160 -7.7173 -7.6600 -7.5138 -7.4686 -7.4508 -7.2714 -7.2219 -7.0349 -7.0257 -6.8409 -6.8205 -6.6262 -6.5681 -6.5496 -6.4718 -6.2632 -6.2365 -6.2234 -6.1011 -6.0073 -5.9005 -5.6524 -5.5428 -5.4831 -5.3841 -5.3190 -5.2032 -5.1452 -5.0908 -4.8545 -4.6630 -4.6196 -4.5209 -4.3443 -3.9082 -3.7284 -3.3765 -2.7117 -2.2672 -2.2244 -1.6359 -1.2909 -1.1149 -1.0497 -1.0411 -0.8977 -0.7988 -0.6069 -0.4198 -0.2699 -0.1141 -0.0129 0.3759 0.4616 0.6416 0.6796 0.7426 0.8556 0.9720 1.1519 1.2623 1.2861 1.4237 1.5704 1.6163 1.7840 1.7961 1.8312 1.8619 1.8895 2.0441 2.0949 2.0968 2.1457 2.2972 2.3664 2.3996 2.4264 2.4532 2.5507 2.6449 2.7860 2.8413 2.9140 2.9368 3.0070 3.0186 3.0513 3.0900 3.1519 3.1654 3.2434 3.2735 3.3133 3.3295 3.3442 3.4099 3.4392 3.4889 3.6078 3.6159 3.6279 3.6356 3.6729 3.7954 3.8104 3.9392 3.9575 4.0042 4.0352 4.0542 4.1596 4.1653 4.2004 4.2144 4.2392 4.2674 4.3651 -23.2512 -22.8599 -21.9643 -21.7662 -21.4489 -21.3252 -21.1457 -20.9730 -20.7647 -20.4800 -20.3866 -20.0920 -19.9975 -19.6922 -19.6024 -19.4649 -19.1590 -19.0450 -18.8445 -18.7834 -18.4684 -18.3930 -18.2829 -17.7828 -17.7542 -17.5797 -17.4044 -17.1865 -17.1462 -17.0411 -16.9534 -16.7037 -16.3921 -15.9566 -15.7905 -15.6344 -15.4734 -15.3674 -15.2152 -15.0917 -14.9812 -14.7115 -14.4135 -14.3184 -14.2740 -13.9087 -13.7185 -13.5551 -13.3983 -13.2817 -13.2151 -13.1448 -12.8115 -12.7711 -12.4665 -12.2884 -12.2134 -11.9693 -11.8602 -11.7509 -11.6828 -11.5647 -11.4872 -11.3340 -11.2266 -11.0653 -11.0408 -10.9359 -10.8524 -10.7930 -10.7377 -10.6005 -10.3933 -10.2968 -10.2777 -10.1752 -10.1161 -10.0422 -9.9696 -9.9544 -9.9094 -9.8779 -9.7372 -9.6273 -9.5704 -9.5440 -9.3825 -9.3376 -9.2695 -9.2553 -9.1289 -9.1097 -9.0343 -8.9822 -8.9400 -8.8817 -8.8608 -8.7416 -8.7319 -8.6192 -8.5446 -8.5377 -8.3861 -8.2845 -8.2127 -8.1724 -8.0094 -7.9971 -7.8467 -7.8297 -7.6389 -7.6296 -7.5077 -7.4402 -7.3779 -7.2560 -7.2322 -7.0638 -7.0337 -6.8931 -6.7702 -6.7303 -6.6997 -6.4601 -6.3991 -6.3491 -6.2610 -6.2426 -6.0917 -6.0370 -5.8977 -5.6343 -5.4898 -5.4178 -5.3817 -5.2806 -5.1563 -5.1322 -5.0477 -4.8505 -4.6574 -4.6510 -4.6008 -4.3972 -4.0346 -3.6896 -3.2543 -2.6939 -2.3153 -2.2621 -1.5741 -1.3789 -1.0836 -1.0305 -1.0069 -0.9126 -0.7820 -0.5298 -0.4520 -0.3187 -0.0960 0.1006 0.1731 0.4549 0.6741 0.6880 0.7456 0.9221 0.9717 0.9844 1.2278 1.3100 1.4132 1.5968 1.6645 1.7877 1.8167 1.8345 1.8839 1.9659 2.0518 2.0960 2.1433 2.1459 2.2186 2.3665 2.4015 2.4172 2.4746 2.5877 2.6483 2.7791 2.8799 2.8946 2.9517 2.9747 3.0075 3.0172 3.0723 3.1254 3.1678 3.2263 3.2812 3.3190 3.3279 3.3649 3.3922 3.4626 3.4823 3.5970 3.6135 3.6224 3.6267 3.6682 3.7780 3.8104 3.8632 3.9430 4.0094 4.0279 4.0506 4.1166 4.1963 4.2157 4.2187 4.2749 4.3106 4.3469 -23.2504 -22.8625 -21.9179 -21.8319 -21.5007 -21.2654 -21.0660 -20.8860 -20.7225 -20.6758 -20.4993 -20.2772 -19.8132 -19.5943 -19.4632 -19.4152 -19.1481 -19.0796 -18.8804 -18.6809 -18.5427 -18.3670 -18.2520 -18.1702 -18.0516 -17.5992 -17.2596 -17.1404 -17.0149 -16.8528 -16.6994 -16.5909 -16.3749 -16.0856 -15.8863 -15.6903 -15.5622 -15.4396 -15.3075 -15.0537 -14.7599 -14.7132 -14.5224 -14.4224 -14.3689 -14.1378 -13.8631 -13.5706 -13.3603 -13.1393 -12.8632 -12.6347 -12.5497 -12.5050 -12.4224 -12.3488 -12.3039 -12.2671 -12.1653 -12.0258 -11.8739 -11.5754 -11.4320 -11.3382 -11.2310 -11.1406 -11.0554 -10.9780 -10.9357 -10.8377 -10.5823 -10.5039 -10.3798 -10.3338 -10.2896 -10.2194 -10.0790 -10.0477 -9.9360 -9.9033 -9.8585 -9.7220 -9.6946 -9.5874 -9.5494 -9.4643 -9.4204 -9.3217 -9.2740 -9.2253 -9.1978 -9.1722 -9.1324 -9.1166 -9.0214 -8.9165 -8.7711 -8.7180 -8.6264 -8.5376 -8.5175 -8.4994 -8.4658 -8.3126 -8.2513 -8.1913 -8.0383 -8.0072 -7.8879 -7.8683 -7.7755 -7.7036 -7.4167 -7.3730 -7.1851 -7.1565 -7.1044 -7.0886 -7.0558 -6.8823 -6.7518 -6.6767 -6.5498 -6.4807 -6.4562 -6.3618 -6.3172 -6.2162 -6.1218 -6.0445 -6.0120 -5.8327 -5.8020 -5.5611 -5.4955 -5.2116 -5.1026 -4.9828 -4.9071 -4.6810 -4.6586 -4.6092 -4.4954 -4.1463 -4.0899 -3.9078 -3.4244 -2.6920 -2.2747 -2.1761 -1.5136 -1.2551 -1.1983 -1.0853 -1.0360 -0.9861 -0.8677 -0.7440 -0.4845 -0.1839 -0.0343 0.2138 0.3821 0.4513 0.5304 0.7030 0.8036 0.8783 0.9347 0.9734 1.2619 1.5084 1.6060 1.6678 1.6791 1.6910 1.7679 1.7940 1.8642 1.9502 1.9799 1.9942 2.0184 2.0823 2.3008 2.4211 2.4773 2.5379 2.6086 2.6287 2.6563 2.6654 2.6809 2.7024 2.7263 2.8954 2.9073 2.9152 2.9834 3.0301 3.0946 3.1941 3.3168 3.4148 3.4229 3.4418 3.4609 3.5303 3.5409 3.5548 3.6273 3.6448 3.7942 3.8061 3.8100 3.8142 3.8220 3.8385 3.8696 3.9290 3.9674 4.0601 4.2298 4.3448 4.3544 4.3890 4.4054 4.4298</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1140">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.51401 0.02312 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99998 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99976 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99970 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="1140">-23.2423 -22.8549 -21.9419 -21.6046 -21.5583 -21.4761 -21.2650 -20.8690 -20.5240 -20.3474 -20.1521 -20.1430 -20.0129 -19.8184 -19.7820 -19.6466 -19.4219 -19.3174 -18.6905 -18.3357 -18.0890 -17.9608 -17.8899 -17.8107 -17.7843 -17.7636 -17.7179 -17.6051 -17.3917 -17.1929 -17.0040 -16.5718 -16.2517 -16.0316 -15.9190 -15.7890 -15.4220 -15.1522 -15.0412 -14.6969 -14.5793 -14.4586 -14.3346 -14.2685 -14.2383 -14.1296 -14.0537 -14.0259 -13.6572 -13.3103 -13.2435 -13.1101 -13.0284 -12.6726 -12.6368 -12.5000 -12.0079 -11.9709 -11.7457 -11.6128 -11.6042 -11.2513 -11.1054 -11.0605 -11.0340 -10.9328 -10.9260 -10.8136 -10.7755 -10.7570 -10.7222 -10.6671 -10.6474 -10.5752 -10.5718 -10.5429 -10.3193 -10.2776 -10.0769 -9.8531 -9.8289 -9.7934 -9.6055 -9.5605 -9.5291 -9.4988 -9.4531 -9.4251 -9.3708 -9.2678 -9.2125 -9.0170 -9.0064 -8.9878 -8.9170 -8.8281 -8.7572 -8.6458 -8.5524 -8.4715 -8.4144 -8.2614 -8.2542 -8.1761 -8.1495 -8.0905 -8.0637 -7.9711 -7.9133 -7.8737 -7.6849 -7.6772 -7.4760 -7.4344 -7.4005 -7.3102 -7.2146 -7.1478 -7.0998 -7.0249 -6.9620 -6.9320 -6.8456 -6.5748 -6.2505 -6.0176 -5.9933 -5.9505 -5.5667 -5.4400 -5.4139 -5.4029 -5.3979 -5.3555 -5.3339 -5.3098 -5.2487 -5.2023 -5.0951 -5.0016 -4.8212 -4.7432 -4.2934 -3.4677 -3.1186 -2.9352 -2.5420 -2.4994 -2.4408 -2.2009 -1.6044 -1.1878 -0.9293 -0.8559 -0.7652 -0.6709 -0.4021 -0.3276 -0.2341 -0.2183 -0.1924 -0.1472 -0.1298 0.3085 0.5892 0.6719 0.8075 0.9357 1.2493 1.3388 1.3958 1.4405 1.4554 1.4949 1.5150 1.6178 1.6656 1.7202 2.0271 2.1861 2.2309 2.2416 2.2489 2.2782 2.2862 2.3403 2.5554 2.5824 2.5883 2.5960 2.6054 2.6246 2.6470 2.7221 2.8387 2.8578 3.0483 3.1569 3.1979 3.2260 3.2407 3.2495 3.2742 3.3453 3.5458 3.5991 3.6055 3.6182 3.6230 3.6264 3.6444 3.6589 3.7174 3.8236 3.9624 3.9744 4.0228 4.0416 4.0434 4.0501 4.0653 4.1028 4.1140 4.1157 4.1247 4.1355 4.1460 4.1582 -23.2411 -22.8573 -21.9081 -21.7742 -21.5534 -21.2992 -21.0799 -20.9445 -20.7398 -20.4785 -20.2807 -20.1777 -19.9789 -19.8073 -19.6636 -19.3961 -19.1497 -18.9217 -18.8453 -18.6743 -18.5104 -18.4261 -18.1111 -17.8787 -17.8148 -17.5675 -17.4800 -17.4093 -17.1332 -16.9423 -16.7900 -16.6301 -16.2800 -16.0802 -15.8020 -15.6103 -15.4620 -15.3095 -15.1861 -15.0284 -14.8883 -14.7777 -14.5596 -14.4156 -14.2273 -13.8545 -13.8079 -13.6121 -13.4567 -13.3657 -13.1201 -12.9088 -12.8625 -12.5907 -12.4181 -12.3621 -12.2164 -12.0061 -11.8396 -11.7048 -11.6439 -11.5075 -11.4466 -11.3424 -11.2224 -11.1351 -11.0522 -10.9346 -10.9199 -10.8383 -10.7062 -10.6533 -10.4476 -10.3318 -10.2566 -10.2467 -10.0519 -10.0108 -9.9802 -9.9313 -9.8400 -9.7468 -9.7171 -9.6791 -9.5942 -9.5277 -9.3673 -9.3069 -9.2634 -9.1913 -9.1381 -9.1127 -9.0618 -8.9995 -8.9267 -8.8654 -8.8512 -8.7133 -8.6365 -8.5888 -8.4802 -8.4567 -8.2922 -8.2049 -8.1495 -8.1190 -7.9800 -7.9198 -7.8940 -7.8812 -7.6404 -7.6173 -7.4814 -7.4343 -7.3707 -7.3051 -7.2278 -7.0649 -7.0156 -6.8016 -6.7808 -6.6378 -6.5332 -6.4304 -6.4175 -6.2571 -6.2461 -6.1777 -6.0992 -6.0006 -5.7320 -5.4970 -5.3883 -5.3266 -5.2979 -5.1941 -5.1035 -4.9538 -4.7939 -4.7379 -4.5661 -4.5237 -4.1499 -3.8332 -3.4712 -3.0776 -2.5059 -2.3359 -2.2189 -2.0610 -1.5283 -1.2363 -1.0898 -1.0134 -0.8720 -0.7838 -0.6792 -0.5240 -0.4048 -0.2053 -0.0980 0.0467 0.4522 0.6766 0.7188 0.7485 0.8865 0.9480 1.0164 1.2369 1.2610 1.3329 1.4311 1.5599 1.6697 1.7821 1.8122 1.8237 1.8940 1.9435 2.0544 2.0868 2.1216 2.1560 2.3349 2.3789 2.3952 2.4244 2.4920 2.5543 2.6528 2.7707 2.8571 2.9157 2.9666 2.9995 3.0258 3.0612 3.1104 3.1709 3.1951 3.2484 3.2841 3.3071 3.3207 3.3751 3.4212 3.4491 3.4716 3.5955 3.6138 3.6259 3.6693 3.7023 3.7999 3.8384 3.9471 3.9921 4.0008 4.0361 4.0793 4.1713 4.1850 4.2040 4.2273 4.2775 4.3213 4.3976 -23.2413 -22.8567 -21.9095 -21.7684 -21.5768 -21.2762 -21.0820 -20.9313 -20.7261 -20.4839 -20.3293 -20.1847 -19.9956 -19.8012 -19.6154 -19.3812 -19.1560 -18.9391 -18.8043 -18.6731 -18.5070 -18.4626 -18.0778 -17.9330 -17.8725 -17.5463 -17.4641 -17.3800 -17.1113 -16.9753 -16.7964 -16.6084 -16.2506 -16.0785 -15.7769 -15.6117 -15.5005 -15.2953 -15.2365 -15.0095 -14.8979 -14.7986 -14.5498 -14.3893 -14.2548 -13.8576 -13.8019 -13.6100 -13.4009 -13.3713 -13.1209 -12.9416 -12.8601 -12.6376 -12.4307 -12.3307 -12.1717 -11.8895 -11.8621 -11.7594 -11.6880 -11.5169 -11.4407 -11.3498 -11.2167 -11.1400 -11.0556 -10.9763 -10.9328 -10.8194 -10.7143 -10.6578 -10.4156 -10.3300 -10.2564 -10.2245 -10.0678 -9.9969 -9.9784 -9.9126 -9.8524 -9.7609 -9.7168 -9.6318 -9.6259 -9.5040 -9.3822 -9.3002 -9.2538 -9.2111 -9.1421 -9.1054 -9.0834 -9.0198 -8.9192 -8.8320 -8.8069 -8.7403 -8.7035 -8.5740 -8.4741 -8.4266 -8.3279 -8.1965 -8.1392 -8.1354 -7.9870 -7.9291 -7.9071 -7.8581 -7.6662 -7.6381 -7.4761 -7.4396 -7.4079 -7.2422 -7.2156 -7.0139 -7.0067 -6.8248 -6.7769 -6.6132 -6.5256 -6.4743 -6.4095 -6.2371 -6.2289 -6.1532 -6.0777 -5.9769 -5.7918 -5.5494 -5.4375 -5.3785 -5.3003 -5.1798 -5.0903 -4.9731 -4.7732 -4.7142 -4.5547 -4.4631 -4.1843 -3.7478 -3.5541 -3.0608 -2.5021 -2.2838 -2.2206 -2.1603 -1.5195 -1.2562 -1.0760 -1.0126 -0.8578 -0.7690 -0.6845 -0.5258 -0.3704 -0.2110 -0.0419 0.0227 0.4344 0.6705 0.6849 0.7749 0.8860 0.9083 0.9982 1.2125 1.2712 1.3200 1.4468 1.5951 1.6648 1.7815 1.8195 1.8450 1.8834 1.9203 2.0529 2.0899 2.1150 2.1585 2.3343 2.3746 2.3926 2.4412 2.4745 2.5859 2.6535 2.7981 2.8638 2.9172 2.9582 3.0000 3.0212 3.0793 3.1133 3.1644 3.1764 3.2500 3.2896 3.3084 3.3310 3.3611 3.4170 3.4484 3.4952 3.6035 3.6143 3.6308 3.6605 3.6951 3.8118 3.8313 3.9394 3.9906 4.0301 4.0442 4.0627 4.1755 4.1771 4.2134 4.2225 4.2396 4.2981 4.3830 -23.2418 -22.8541 -21.9569 -21.7581 -21.4434 -21.3156 -21.1357 -20.9668 -20.7549 -20.4729 -20.3769 -20.0849 -19.9891 -19.6818 -19.5953 -19.4576 -19.1489 -19.0368 -18.8369 -18.7774 -18.4602 -18.3836 -18.2755 -17.7764 -17.7469 -17.5704 -17.3931 -17.1807 -17.1391 -17.0325 -16.9473 -16.6945 -16.3857 -15.9501 -15.7766 -15.6290 -15.4675 -15.3631 -15.2087 -15.0885 -14.9729 -14.7054 -14.4076 -14.3149 -14.2705 -13.9053 -13.7147 -13.5491 -13.3938 -13.2761 -13.2066 -13.1415 -12.8092 -12.7659 -12.4629 -12.2863 -12.2066 -11.9625 -11.8559 -11.7481 -11.6784 -11.5567 -11.4793 -11.3262 -11.2196 -11.0597 -11.0365 -10.9330 -10.8487 -10.7908 -10.7334 -10.5979 -10.3877 -10.2870 -10.2577 -10.1730 -10.1119 -10.0286 -9.9641 -9.9347 -9.9056 -9.8564 -9.7251 -9.6238 -9.5414 -9.5373 -9.3747 -9.3306 -9.2519 -9.2458 -9.0965 -9.0873 -9.0288 -8.9657 -8.9240 -8.8559 -8.8419 -8.7221 -8.7182 -8.6074 -8.5238 -8.5135 -8.3492 -8.2524 -8.2032 -8.1331 -7.9815 -7.9646 -7.8211 -7.7901 -7.6095 -7.6039 -7.4466 -7.4111 -7.3508 -7.2367 -7.2286 -7.0462 -7.0130 -6.8504 -6.7147 -6.6992 -6.6548 -6.4039 -6.3618 -6.2976 -6.2267 -6.1535 -6.0749 -5.9844 -5.8564 -5.5314 -5.3778 -5.3711 -5.2580 -5.1327 -5.0792 -4.9430 -4.7564 -4.6843 -4.6274 -4.5200 -4.1903 -3.8429 -3.4795 -3.0408 -2.4975 -2.3315 -2.2202 -2.1432 -1.4847 -1.3126 -1.0627 -0.9883 -0.8412 -0.7594 -0.6721 -0.4682 -0.3758 -0.2848 -0.0274 0.1442 0.2313 0.6757 0.7126 0.7858 0.9015 0.9416 0.9950 1.0577 1.2328 1.3507 1.4380 1.6275 1.6888 1.7821 1.8206 1.8471 1.9161 2.0017 2.0729 2.0904 2.1629 2.1656 2.2731 2.3669 2.3966 2.4169 2.5018 2.6036 2.6671 2.7903 2.8863 2.9004 2.9680 3.0002 3.0085 3.0147 3.1163 3.1445 3.1789 3.2358 3.2867 3.3161 3.3402 3.3852 3.4000 3.4859 3.4889 3.5991 3.6101 3.6200 3.6356 3.6934 3.8155 3.8212 3.9082 3.9515 4.0132 4.0410 4.0553 4.1260 4.2107 4.2216 4.2286 4.2876 4.3310 4.3611 -23.2410 -22.8566 -21.9107 -21.8238 -21.4931 -21.2577 -21.0559 -20.8786 -20.7151 -20.6676 -20.4918 -20.2669 -19.8023 -19.5876 -19.4564 -19.4079 -19.1403 -19.0699 -18.8716 -18.6744 -18.5350 -18.3606 -18.2427 -18.1605 -18.0426 -17.5939 -17.2487 -17.1344 -17.0090 -16.8464 -16.6877 -16.5832 -16.3674 -16.0798 -15.8733 -15.6804 -15.5563 -15.4372 -15.3040 -15.0475 -14.7544 -14.7078 -14.5178 -14.4184 -14.3636 -14.1329 -13.8552 -13.5742 -13.3530 -13.1319 -12.8579 -12.6305 -12.5433 -12.5022 -12.4158 -12.3443 -12.2991 -12.2613 -12.1618 -12.0217 -11.8699 -11.5730 -11.4176 -11.3346 -11.2251 -11.1379 -11.0528 -10.9758 -10.9327 -10.8297 -10.5755 -10.4931 -10.3755 -10.3293 -10.2845 -10.1980 -10.0571 -10.0421 -9.9282 -9.8818 -9.8521 -9.7145 -9.6876 -9.5823 -9.5425 -9.4372 -9.4153 -9.3180 -9.2689 -9.1996 -9.1848 -9.1598 -9.1155 -9.1093 -9.0024 -8.8816 -8.7364 -8.6902 -8.6056 -8.5181 -8.5114 -8.4663 -8.4393 -8.2791 -8.2454 -8.1707 -8.0063 -7.9713 -7.8517 -7.8380 -7.7361 -7.6914 -7.3869 -7.3256 -7.1496 -7.1390 -7.0843 -7.0514 -7.0318 -6.8182 -6.6820 -6.6394 -6.5472 -6.4491 -6.4141 -6.3417 -6.2832 -6.1974 -6.0917 -6.0159 -5.9052 -5.7993 -5.6756 -5.4476 -5.3367 -4.9733 -4.8840 -4.7803 -4.7436 -4.6222 -4.4758 -4.4597 -4.0509 -3.9529 -3.7103 -3.1141 -2.5075 -2.2515 -2.1998 -2.0829 -1.4818 -1.1841 -1.1349 -1.0571 -0.9558 -0.8194 -0.7056 -0.6592 -0.4165 -0.1514 0.0053 0.2964 0.4495 0.5925 0.7242 0.8002 0.8492 0.9085 0.9985 1.0269 1.2924 1.5403 1.6285 1.6729 1.6942 1.7080 1.7787 1.8283 1.8900 1.9722 1.9758 1.9863 2.0186 2.1214 2.3179 2.4261 2.5120 2.5482 2.6191 2.6352 2.6665 2.6933 2.7159 2.7344 2.7668 2.8891 2.9009 2.9191 3.0000 3.0301 3.1160 3.2343 3.3238 3.4234 3.4286 3.4486 3.4660 3.5299 3.5515 3.5656 3.6450 3.6719 3.7982 3.8017 3.8058 3.8158 3.8265 3.8383 3.8694 3.9296 3.9759 4.0820 4.2487 4.3630 4.3794 4.3993 4.4207 4.4600</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1140">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.20918 0.02200 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.03360 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.02626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.01930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.03721 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="210"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">-0.001429 0.004154 -0.002749 0.001788 0.006919 -0.002341 0.003179 -0.002812 -0.000724 -0.000658 -0.003570 -0.000380 0.005120 -0.009323 -0.001411 0.002558 0.001861 0.000120 0.001566 0.005344 -0.002366 -0.001981 0.007243 -0.000146 -0.005509 -0.003238 -0.002300 -0.002255 -0.001455 -0.001411 -0.001856 -0.004252 -0.001979 0.007070 -0.001468 -0.002818 0.001781 -0.001425 -0.004499 0.001850 0.002167 -0.005378 0.002650 0.000022 -0.000902 -0.001439 0.006715 0.000226 0.003757 -0.000459 0.002807 -0.005430 0.002296 0.004533 -0.004504 0.000345 0.002662 0.003683 0.008416 0.001311 -0.000479 -0.002476 -0.002179 -0.003586 -0.001409 -0.005017 0.001289 -0.001016 -0.005081 -0.003020 0.005329 -0.002574 0.008593 0.000399 -0.001052 0.001091 -0.002967 0.002238 -0.002062 -0.003263 -0.002857 0.004476 -0.003192 -0.003348 0.003388 0.001076 0.001204 0.003716 0.010876 0.002817 0.003802 0.001656 0.002561 0.001544 -0.006839 0.010505 -0.005345 -0.002601 0.005582 0.004753 -0.000768 0.000874 -0.002874 -0.001988 -0.000947 0.002441 -0.007456 0.000058 0.003538 0.002781 0.002125 0.002008 0.002469 0.000196 0.000311 -0.003766 0.001682 0.006733 -0.006183 0.001253 -0.002687 0.001141 0.001845 -0.007053 0.004853 0.003373 0.002510 -0.002839 -0.002169 -0.009545 -0.001051 -0.001662 0.000206 -0.004737 -0.004360 -0.006889 0.002019 -0.000665 -0.004747 0.004223 -0.000105 0.000300 0.008781 -0.002364 -0.000819 0.005388 -0.001992 -0.004745 -0.008563 -0.000514 0.003754 -0.007952 -0.000076 -0.008843 -0.007734 -0.000221 0.003480 0.008094 -0.002772 -0.001204 0.008380 -0.006087 -0.002203 0.002979 -0.007355 -0.002179 -0.006185 -0.006997 0.003271 -0.013774 -0.007312 -0.007420 -0.003809 -0.002402 0.005333 0.010443 -0.001909 0.013907 -0.000618 0.000565 -0.000896 0.002976 0.000029 -0.003182 0.000265 0.003149 -0.010360 -0.002699 -0.003763 0.006654 0.002720 0.021889 -0.005823 -0.009930 0.003248 0.003742 -0.000653 0.005654 0.003913 0.002841 0.003008 -0.002422 0.002305 0.004416 -0.005246 0.007307 0.009779 -0.001066 -0.002310 0.005475</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="70">-0.000 0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.001 0.001 -0.006 -0.007 -0.005 0.000 -0.003 -0.001 0.041 -0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">-0.002 0.008 -0.001 0.009 -0.002 0.004 -0.000 0.002 -0.000 0.006 0.002 0.007 -0.001 0.008 -0.002 0.016 -0.004 0.002 -0.002 0.004 0.001 0.006 -0.001 0.003 -0.002 0.013 -0.002 0.004 0.002 -0.000 0.001 0.023 0.001 0.001 -0.000 0.002 -0.001 0.001 0.005 0.002 0.006 0.004 0.003 0.007 0.002 0.002 0.003 0.005 0.008 -0.001 0.000 -0.002 0.007 -0.001 0.004 0.002 0.003 0.002 0.001 0.005 0.016 0.018 0.006 -0.049 -0.011 0.008 -0.002 0.004 0.008 -0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="70">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.366 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">-0.002 0.008 -0.001 0.010 -0.002 0.005 -0.001 0.002 -0.000 0.006 0.002 0.007 -0.002 0.008 -0.002 0.017 -0.005 0.002 -0.002 0.004 0.001 0.006 -0.001 0.003 -0.002 0.014 -0.002 0.004 0.002 -0.001 0.001 0.025 0.001 0.001 -0.000 0.002 -0.001 0.001 0.005 0.001 0.006 0.004 0.003 0.007 0.002 0.002 0.003 0.005 0.008 -0.001 0.000 -0.002 0.007 -0.001 0.004 0.002 0.003 0.003 0.001 0.005 0.017 0.019 -0.000 -0.056 -0.016 0.008 -0.005 0.004 1.415 -0.009</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.019</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.169</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.364</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.552</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-629.14742661</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-629.14221725</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-629.14482193</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5706</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.801932335</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.801932334569594</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="22.00255"
                        xFract="0.9868953"
                        y3="12.80781"
                        yFract="0.99913881"
                        z3="7.00269"
                        zFract="0.36856263"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.03778"
                        xFract="0.04274517"
                        y3="0.7016"
                        yFract="0.0547319"
                        z3="6.99875"
                        zFract="0.36835526"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.84881"
                        xFract="0.98800732"
                        y3="2.12071"
                        yFract="0.16543684"
                        z3="6.99525"
                        zFract="0.36817105"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.27777"
                        xFract="0.0432743"
                        y3="2.83576"
                        yFract="0.22121798"
                        z3="6.98838"
                        zFract="0.36780947"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.06995"
                        xFract="0.98710188"
                        y3="4.2590"
                        yFract="0.33224511"
                        z3="6.98443"
                        zFract="0.36760158"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.50339"
                        xFract="0.04269765"
                        y3="4.97338"
                        yFract="0.38797398"
                        z3="6.97764"
                        zFract="0.36724421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.30108"
                        xFract="0.98692322"
                        y3="6.39596"
                        yFract="0.49894962"
                        z3="6.98082"
                        zFract="0.36741158"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.73583"
                        xFract="0.04248034"
                        y3="7.1136"
                        yFract="0.5549328"
                        z3="6.97551"
                        zFract="0.36713211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.52914"
                        xFract="0.98647671"
                        y3="8.53447"
                        yFract="0.66577504"
                        z3="6.98666"
                        zFract="0.36771895"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.95398"
                        xFract="0.04095554"
                        y3="9.26259"
                        yFract="0.72257577"
                        z3="6.98901"
                        zFract="0.36784263"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.75817"
                        xFract="0.98581566"
                        y3="10.68016"
                        yFract="0.83316058"
                        z3="7.00006"
                        zFract="0.36842421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.1880"
                        xFract="0.04124166"
                        y3="11.39264"
                        yFract="0.88874123"
                        z3="7.00081"
                        zFract="0.36846368"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27361"
                        xFract="0.15359288"
                        y3="0.00024"
                        yFract="0.00001872"
                        z3="6.99545"
                        zFract="0.36818158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50926"
                        xFract="0.20957211"
                        y3="0.70527"
                        yFract="0.0550182"
                        z3="6.9909"
                        zFract="0.36794211"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.51519"
                        xFract="0.1543991"
                        y3="2.13005"
                        yFract="0.16616546"
                        z3="6.98634"
                        zFract="0.36770211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.74702"
                        xFract="0.20997087"
                        y3="2.83891"
                        yFract="0.22146371"
                        z3="6.97931"
                        zFract="0.36733211"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.74992"
                        xFract="0.1544855"
                        y3="4.26645"
                        yFract="0.33282628"
                        z3="6.97323"
                        zFract="0.36701211"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.99118"
                        xFract="0.15460546"
                        y3="6.4133"
                        yFract="0.50030231"
                        z3="6.96459"
                        zFract="0.36655737"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.19083"
                        xFract="0.15194784"
                        y3="8.55929"
                        yFract="0.66771125"
                        z3="6.97486"
                        zFract="0.36709789"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.4370"
                        xFract="0.2073631"
                        y3="9.2970"
                        yFract="0.7252601"
                        z3="6.98012"
                        zFract="0.36737474"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.42834"
                        xFract="0.1520516"
                        y3="10.70006"
                        yFract="0.83471298"
                        z3="6.99277"
                        zFract="0.36804053"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.6677"
                        xFract="0.20845504"
                        y3="11.40064"
                        yFract="0.88936531"
                        z3="6.99172"
                        zFract="0.36798526"/>
                  <atom elementType="C"
                        id="a23"
                        x3="12.13728"
                        xFract="0.32060154"
                        y3="12.8029"
                        yFract="0.99875578"
                        z3="6.98884"
                        zFract="0.36783368"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.97351"
                        xFract="0.37661893"
                        y3="0.69078"
                        yFract="0.05388783"
                        z3="6.98744"
                        zFract="0.36776"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.9803"
                        xFract="0.32132733"
                        y3="2.12009"
                        yFract="0.16538848"
                        z3="6.98273"
                        zFract="0.36751211"/>
                  <atom elementType="C"
                        id="a26"
                        x3="10.8480"
                        xFract="0.37228915"
                        y3="9.24465"
                        yFract="0.72117627"
                        z3="6.98027"
                        zFract="0.36738263"/>
                  <atom elementType="C"
                        id="a27"
                        x3="10.8848"
                        xFract="0.31902187"
                        y3="10.67404"
                        yFract="0.83268316"
                        z3="6.98372"
                        zFract="0.36756421"/>
                  <atom elementType="C"
                        id="a28"
                        x3="12.12873"
                        xFract="0.37565254"
                        y3="11.37671"
                        yFract="0.88749853"
                        z3="6.98582"
                        zFract="0.36767474"/>
                  <atom elementType="C"
                        id="a29"
                        x3="14.60625"
                        xFract="0.48746407"
                        y3="12.80131"
                        yFract="0.99863175"
                        z3="6.98898"
                        zFract="0.36784105"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.4471"
                        xFract="0.54340393"
                        y3="0.69918"
                        yFract="0.05454312"
                        z3="6.99409"
                        zFract="0.36811"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.47131"
                        xFract="0.48919754"
                        y3="2.13084"
                        yFract="0.16622709"
                        z3="7.00116"
                        zFract="0.36848211"/>
                  <atom elementType="C"
                        id="a32"
                        x3="12.11752"
                        xFract="0.54169722"
                        y3="7.10029"
                        yFract="0.55389448"
                        z3="6.98475"
                        zFract="0.36761842"/>
                  <atom elementType="C"
                        id="a33"
                        x3="12.09026"
                        xFract="0.48388175"
                        y3="8.53533"
                        yFract="0.66584213"
                        z3="6.98159"
                        zFract="0.36745211"/>
                  <atom elementType="C"
                        id="a34"
                        x3="13.33372"
                        xFract="0.54061835"
                        y3="9.23447"
                        yFract="0.72038213"
                        z3="6.98268"
                        zFract="0.36750947"/>
                  <atom elementType="C"
                        id="a35"
                        x3="13.35635"
                        xFract="0.48641639"
                        y3="10.66328"
                        yFract="0.83184377"
                        z3="6.98469"
                        zFract="0.36761526"/>
                  <atom elementType="C"
                        id="a36"
                        x3="14.59432"
                        xFract="0.54232768"
                        y3="11.37407"
                        yFract="0.88729258"
                        z3="6.98839"
                        zFract="0.36781"/>
                  <atom elementType="C"
                        id="a37"
                        x3="17.06993"
                        xFract="0.65409404"
                        y3="12.79652"
                        yFract="0.99825808"
                        z3="6.99658"
                        zFract="0.36824105"/>
                  <atom elementType="C"
                        id="a38"
                        x3="10.90519"
                        xFract="0.70984542"
                        y3="0.68954"
                        yFract="0.0537911"
                        z3="6.99773"
                        zFract="0.36830158"/>
                  <atom elementType="C"
                        id="a39"
                        x3="10.91463"
                        xFract="0.65502344"
                        y3="2.1114"
                        yFract="0.16471057"
                        z3="7.00226"
                        zFract="0.36854"/>
                  <atom elementType="C"
                        id="a40"
                        x3="12.17114"
                        xFract="0.71254261"
                        y3="2.81308"
                        yFract="0.21944871"
                        z3="7.00132"
                        zFract="0.36849053"/>
                  <atom elementType="C"
                        id="a41"
                        x3="13.32625"
                        xFract="0.7086569"
                        y3="4.91341"
                        yFract="0.38329571"
                        z3="6.99612"
                        zFract="0.36821684"/>
                  <atom elementType="C"
                        id="a42"
                        x3="13.35379"
                        xFract="0.65455963"
                        y3="6.34804"
                        yFract="0.49521137"
                        z3="6.98352"
                        zFract="0.36755368"/>
                  <atom elementType="C"
                        id="a43"
                        x3="14.57653"
                        xFract="0.70873329"
                        y3="7.0770"
                        yFract="0.55207763"
                        z3="6.98353"
                        zFract="0.36755421"/>
                  <atom elementType="C"
                        id="a44"
                        x3="14.57114"
                        xFract="0.65239337"
                        y3="8.51209"
                        yFract="0.66402917"
                        z3="6.98524"
                        zFract="0.36764421"/>
                  <atom elementType="C"
                        id="a45"
                        x3="15.80926"
                        xFract="0.70813226"
                        y3="9.22756"
                        yFract="0.71984308"
                        z3="6.99129"
                        zFract="0.36796263"/>
                  <atom elementType="C"
                        id="a46"
                        x3="15.82294"
                        xFract="0.65337206"
                        y3="10.65518"
                        yFract="0.83121189"
                        z3="6.99265"
                        zFract="0.36803421"/>
                  <atom elementType="C"
                        id="a47"
                        x3="17.05806"
                        xFract="0.70896014"
                        y3="11.36932"
                        yFract="0.88692203"
                        z3="6.9969"
                        zFract="0.36825789"/>
                  <atom elementType="C"
                        id="a48"
                        x3="19.53591"
                        xFract="0.82071362"
                        y3="12.79598"
                        yFract="0.99821595"
                        z3="7.00135"
                        zFract="0.36849211"/>
                  <atom elementType="C"
                        id="a49"
                        x3="13.36916"
                        xFract="0.87646417"
                        y3="0.68554"
                        yFract="0.05347906"
                        z3="7.00191"
                        zFract="0.36852158"/>
                  <atom elementType="C"
                        id="a50"
                        x3="13.38667"
                        xFract="0.82219519"
                        y3="2.1072"
                        yFract="0.16438293"
                        z3="6.99877"
                        zFract="0.36835632"/>
                  <atom elementType="C"
                        id="a51"
                        x3="14.61443"
                        xFract="0.87722675"
                        y3="2.82286"
                        yFract="0.22021165"
                        z3="6.99625"
                        zFract="0.36822368"/>
                  <atom elementType="C"
                        id="a52"
                        x3="14.58787"
                        xFract="0.8202102"
                        y3="4.23863"
                        yFract="0.33065604"
                        z3="6.99322"
                        zFract="0.36806421"/>
                  <atom elementType="C"
                        id="a53"
                        x3="15.82536"
                        xFract="0.87556796"
                        y3="4.96278"
                        yFract="0.38714707"
                        z3="6.98804"
                        zFract="0.36779158"/>
                  <atom elementType="C"
                        id="a54"
                        x3="15.82513"
                        xFract="0.82023037"
                        y3="6.38111"
                        yFract="0.49779117"
                        z3="6.98715"
                        zFract="0.36774474"/>
                  <atom elementType="C"
                        id="a55"
                        x3="17.05961"
                        xFract="0.87560633"
                        y3="7.09958"
                        yFract="0.5538391"
                        z3="6.9883"
                        zFract="0.36780526"/>
                  <atom elementType="C"
                        id="a56"
                        x3="17.05256"
                        xFract="0.81958566"
                        y3="8.52361"
                        yFract="0.66492785"
                        z3="6.99244"
                        zFract="0.36802316"/>
                  <atom elementType="C"
                        id="a57"
                        x3="18.28544"
                        xFract="0.87495493"
                        y3="9.23948"
                        yFract="0.72077296"
                        z3="6.99467"
                        zFract="0.36814053"/>
                  <atom elementType="C"
                        id="a58"
                        x3="18.28998"
                        xFract="0.81982766"
                        y3="10.66068"
                        yFract="0.83164094"
                        z3="6.99912"
                        zFract="0.36837474"/>
                  <atom elementType="C"
                        id="a59"
                        x3="19.52443"
                        xFract="0.87523006"
                        y3="11.37842"
                        yFract="0.88763193"
                        z3="7.00216"
                        zFract="0.36853474"/>
                  <atom elementType="C"
                        id="a60"
                        x3="7.21249"
                        xFract="0.32138333"
                        y3="4.25287"
                        yFract="0.3317669"
                        z3="6.9775"
                        zFract="0.36723684"/>
                  <atom elementType="C"
                        id="a61"
                        x3="7.21249"
                        xFract="0.37758105"
                        y3="2.81209"
                        yFract="0.21937148"
                        z3="6.98647"
                        zFract="0.36770895"/>
                  <atom elementType="C"
                        id="a62"
                        x3="5.97866"
                        xFract="0.20972681"
                        y3="4.97843"
                        yFract="0.38836793"
                        z3="6.96874"
                        zFract="0.36677579"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.48062"
                        xFract="0.38659455"
                        y3="4.77747"
                        yFract="0.37269101"
                        z3="6.98973"
                        zFract="0.36788053"/>
                  <atom elementType="C"
                        id="a64"
                        x3="11.01975"
                        xFract="0.49837924"
                        y3="6.30947"
                        yFract="0.49220252"
                        z3="7.0097"
                        zFract="0.36893158"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.70625"
                        xFract="0.54450238"
                        y3="2.85193"
                        yFract="0.22247941"
                        z3="7.01491"
                        zFract="0.36920579"/>
                  <atom elementType="C"
                        id="a66"
                        x3="7.18396"
                        xFract="0.20639581"
                        y3="7.15147"
                        yFract="0.55788704"
                        z3="6.95927"
                        zFract="0.36627737"/>
                  <atom elementType="N"
                        id="a67"
                        x3="12.13489"
                        xFract="0.65659153"
                        y3="4.18475"
                        yFract="0.32645286"
                        z3="7.00419"
                        zFract="0.36864158"/>
                  <atom elementType="N"
                        id="a68"
                        x3="9.6243"
                        xFract="0.31453902"
                        y3="8.60572"
                        yFract="0.67133326"
                        z3="6.97781"
                        zFract="0.36725316"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.22919"
                        xFract="0.50501985"
                        y3="4.76993"
                        yFract="0.37210282"
                        z3="7.09348"
                        zFract="0.37334105"/>
                  <atom elementType="Zn"
                        id="a70"
                        x3="9.06509"
                        xFract="0.34954371"
                        y3="6.7397"
                        yFract="0.52576482"
                        z3="6.95764"
                        zFract="0.36619158"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a55" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a57" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a62" order="S"/>
                  <bond atomRefs2="a18 a66" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a66" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a68" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
                  <bond atomRefs2="a41 a67" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C66FeN2Zn">
                  <atomArray count="66 1 2 1" elementType="C Fe N Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">941.9736000000006</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
