<?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">2024-06-11T00:51:16.000</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="21.98439667"
                        xFract="0.98544877"
                        y3="12.8134532"
                        yFract="0.99957904"
                        z3="7.01918159"
                        zFract="0.36943061"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.02076642"
                        xFract="0.04139131"
                        y3="0.70684136"
                        yFract="0.05514078"
                        z3="7.01543403"
                        zFract="0.36923337"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.83384342"
                        xFract="0.98673124"
                        y3="2.12750291"
                        yFract="0.16596676"
                        z3="7.00920203"
                        zFract="0.36890537"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.27320831"
                        xFract="0.04287007"
                        y3="2.83822235"
                        yFract="0.22141007"
                        z3="7.00294609"
                        zFract="0.36857611"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.06535391"
                        xFract="0.98684206"
                        y3="4.25770046"
                        yFract="0.33214373"
                        z3="7.00067046"
                        zFract="0.36845634"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.51786661"
                        xFract="0.04393137"
                        y3="4.96682447"
                        yFract="0.38746258"
                        z3="6.99002381"
                        zFract="0.36789599"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.27784539"
                        xFract="0.98568594"
                        y3="6.38743757"
                        yFract="0.49828478"
                        z3="6.99843948"
                        zFract="0.36833892"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.70206657"
                        xFract="0.03982314"
                        y3="7.12324452"
                        yFract="0.55568517"
                        z3="6.99531303"
                        zFract="0.36817437"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.50117092"
                        xFract="0.98428513"
                        y3="8.54221309"
                        yFract="0.66637908"
                        z3="7.01197698"
                        zFract="0.36905142"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.93046716"
                        xFract="0.03940251"
                        y3="9.26168075"
                        yFract="0.72250484"
                        z3="7.01377229"
                        zFract="0.36914591"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.74001346"
                        xFract="0.98462667"
                        y3="10.67919502"
                        yFract="0.8330853"
                        z3="7.02343303"
                        zFract="0.36965437"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.17226862"
                        xFract="0.03996472"
                        y3="11.39813019"
                        yFract="0.88916952"
                        z3="7.023502"
                        zFract="0.369658"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25662238"
                        xFract="0.15222497"
                        y3="0.00588667"
                        yFract="0.00045922"
                        z3="7.01987528"
                        zFract="0.36946712"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.49960066"
                        xFract="0.20883951"
                        y3="0.70732168"
                        yFract="0.05517825"
                        z3="7.01601144"
                        zFract="0.36926376"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5269718"
                        xFract="0.15493509"
                        y3="2.13671517"
                        yFract="0.16668541"
                        z3="7.00330918"
                        zFract="0.36859522"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.77639543"
                        xFract="0.21177291"
                        y3="2.84358947"
                        yFract="0.22182876"
                        z3="6.99169334"
                        zFract="0.36798386"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.80191285"
                        xFract="0.15724086"
                        y3="4.28586322"
                        yFract="0.33434071"
                        z3="6.97617851"
                        zFract="0.36716729"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.93888043"
                        xFract="0.14968281"
                        y3="6.44891984"
                        yFract="0.50308102"
                        z3="6.97146651"
                        zFract="0.36691929"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.18833426"
                        xFract="0.20629579"
                        y3="7.16161083"
                        yFract="0.55867813"
                        z3="6.96845159"
                        zFract="0.36676061"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.1725728"
                        xFract="0.15017141"
                        y3="8.57321112"
                        yFract="0.66879724"
                        z3="6.99648723"
                        zFract="0.36823617"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.39472957"
                        xFract="0.20457039"
                        y3="9.29538407"
                        yFract="0.72513404"
                        z3="7.00456052"
                        zFract="0.36866108"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.40778879"
                        xFract="0.15042032"
                        y3="10.70628651"
                        yFract="0.83519871"
                        z3="7.02032672"
                        zFract="0.36949088"/>
                  <atom elementType="C"
                        id="a23"
                        x3="9.64621696"
                        xFract="0.20686206"
                        y3="11.40427068"
                        yFract="0.88964854"
                        z3="7.02243268"
                        zFract="0.36960172"/>
                  <atom elementType="C"
                        id="a24"
                        x3="12.11854797"
                        xFract="0.31991938"
                        y3="12.78794408"
                        yFract="0.99758907"
                        z3="7.02124385"
                        zFract="0.36953915"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.95718561"
                        xFract="0.37724089"
                        y3="0.64655982"
                        yFract="0.05043821"
                        z3="7.01838587"
                        zFract="0.36938873"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.98729704"
                        xFract="0.32398226"
                        y3="2.06414305"
                        yFract="0.16102405"
                        z3="7.0044146"
                        zFract="0.3686534"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.60088501"
                        xFract="0.36811255"
                        y3="7.19166193"
                        yFract="0.56102242"
                        z3="6.96776303"
                        zFract="0.36672437"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.61955054"
                        xFract="0.31460993"
                        y3="8.59567564"
                        yFract="0.6705497"
                        z3="6.99348257"
                        zFract="0.36807803"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.86260024"
                        xFract="0.37231068"
                        y3="9.26938642"
                        yFract="0.72310596"
                        z3="7.00831929"
                        zFract="0.36885891"/>
                  <atom elementType="C"
                        id="a30"
                        x3="10.87256505"
                        xFract="0.31784903"
                        y3="10.68291736"
                        yFract="0.83337568"
                        z3="7.02034477"
                        zFract="0.36949183"/>
                  <atom elementType="C"
                        id="a31"
                        x3="12.11191597"
                        xFract="0.37489686"
                        y3="11.36696103"
                        yFract="0.88673801"
                        z3="7.02360802"
                        zFract="0.36966358"/>
                  <atom elementType="C"
                        id="a32"
                        x3="14.58199782"
                        xFract="0.48814135"
                        y3="12.74194018"
                        yFract="0.9940003"
                        z3="7.01818428"
                        zFract="0.36937812"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.42537978"
                        xFract="0.54534488"
                        y3="0.61179805"
                        yFract="0.04772644"
                        z3="7.01066598"
                        zFract="0.36898242"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.42383764"
                        xFract="0.49057018"
                        y3="2.01342425"
                        yFract="0.15706747"
                        z3="7.00703641"
                        zFract="0.36879139"/>
                  <atom elementType="C"
                        id="a35"
                        x3="12.03122604"
                        xFract="0.53583617"
                        y3="7.10108842"
                        yFract="0.55395677"
                        z3="6.99901632"
                        zFract="0.36836928"/>
                  <atom elementType="C"
                        id="a36"
                        x3="12.07935171"
                        xFract="0.48342747"
                        y3="8.528083"
                        yFract="0.66527679"
                        z3="7.00765942"
                        zFract="0.36882418"/>
                  <atom elementType="C"
                        id="a37"
                        x3="13.32232681"
                        xFract="0.54074019"
                        y3="9.21161276"
                        yFract="0.71859903"
                        z3="7.01772828"
                        zFract="0.36935412"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.33187672"
                        xFract="0.48585238"
                        y3="10.63535084"
                        yFract="0.82966501"
                        z3="7.02247467"
                        zFract="0.36960393"/>
                  <atom elementType="C"
                        id="a39"
                        x3="14.57285075"
                        xFract="0.54263411"
                        y3="11.329028"
                        yFract="0.88377885"
                        z3="7.02160143"
                        zFract="0.36955797"/>
                  <atom elementType="C"
                        id="a40"
                        x3="17.05836614"
                        xFract="0.6551626"
                        y3="12.7490954"
                        yFract="0.99455848"
                        z3="7.01210542"
                        zFract="0.36905818"/>
                  <atom elementType="C"
                        id="a41"
                        x3="10.87484677"
                        xFract="0.7085452"
                        y3="0.67031866"
                        yFract="0.05229164"
                        z3="7.00818971"
                        zFract="0.36885209"/>
                  <atom elementType="C"
                        id="a42"
                        x3="10.85701029"
                        xFract="0.65163652"
                        y3="2.09843258"
                        yFract="0.16369898"
                        z3="7.00120892"
                        zFract="0.36848468"/>
                  <atom elementType="C"
                        id="a43"
                        x3="12.1281579"
                        xFract="0.71031892"
                        y3="2.79564313"
                        yFract="0.21808846"
                        z3="7.00816387"
                        zFract="0.36885073"/>
                  <atom elementType="C"
                        id="a44"
                        x3="13.27593504"
                        xFract="0.70566667"
                        y3="4.90292443"
                        yFract="0.38247773"
                        z3="7.01505175"
                        zFract="0.36921325"/>
                  <atom elementType="C"
                        id="a45"
                        x3="13.25991683"
                        xFract="0.64842461"
                        y3="6.34273478"
                        yFract="0.49479751"
                        z3="7.01151015"
                        zFract="0.36902685"/>
                  <atom elementType="C"
                        id="a46"
                        x3="14.51910848"
                        xFract="0.70566217"
                        y3="7.05627937"
                        yFract="0.55046121"
                        z3="7.01578173"
                        zFract="0.36925167"/>
                  <atom elementType="C"
                        id="a47"
                        x3="14.54709901"
                        xFract="0.65186239"
                        y3="8.48406294"
                        yFract="0.66184278"
                        z3="7.01846111"
                        zFract="0.36939269"/>
                  <atom elementType="C"
                        id="a48"
                        x3="15.79115598"
                        xFract="0.70818794"
                        y3="9.19477533"
                        yFract="0.71728554"
                        z3="7.02087487"
                        zFract="0.36951973"/>
                  <atom elementType="C"
                        id="a49"
                        x3="15.80418079"
                        xFract="0.65353486"
                        y3="10.61851418"
                        yFract="0.82835158"
                        z3="7.02089026"
                        zFract="0.36952054"/>
                  <atom elementType="C"
                        id="a50"
                        x3="17.04148394"
                        xFract="0.709304"
                        y3="11.33179367"
                        yFract="0.8839946"
                        z3="7.01919299"
                        zFract="0.36943121"/>
                  <atom elementType="C"
                        id="a51"
                        x3="19.51098771"
                        xFract="0.81926459"
                        y3="12.78996318"
                        yFract="0.99774658"
                        z3="7.01492141"
                        zFract="0.36920639"/>
                  <atom elementType="C"
                        id="a52"
                        x3="13.34447761"
                        xFract="0.87496386"
                        y3="0.68125327"
                        yFract="0.05314465"
                        z3="7.01310919"
                        zFract="0.36911101"/>
                  <atom elementType="C"
                        id="a53"
                        x3="13.35362772"
                        xFract="0.82024667"
                        y3="2.09992456"
                        yFract="0.16381537"
                        z3="7.00852525"
                        zFract="0.36886975"/>
                  <atom elementType="C"
                        id="a54"
                        x3="14.58717332"
                        xFract="0.87549958"
                        y3="2.81993075"
                        yFract="0.21998314"
                        z3="7.01015393"
                        zFract="0.36895547"/>
                  <atom elementType="C"
                        id="a55"
                        x3="14.55645701"
                        xFract="0.81819648"
                        y3="4.23584817"
                        yFract="0.33043903"
                        z3="7.01241607"
                        zFract="0.36907453"/>
                  <atom elementType="C"
                        id="a56"
                        x3="15.80333745"
                        xFract="0.87452001"
                        y3="4.95150274"
                        yFract="0.38626733"
                        z3="7.00970325"
                        zFract="0.36893175"/>
                  <atom elementType="C"
                        id="a57"
                        x3="15.78049119"
                        xFract="0.81766487"
                        y3="6.36956681"
                        yFract="0.49689068"
                        z3="7.01347665"
                        zFract="0.36913035"/>
                  <atom elementType="C"
                        id="a58"
                        x3="17.02550377"
                        xFract="0.87406479"
                        y3="7.0800277"
                        yFract="0.55231382"
                        z3="7.01163916"
                        zFract="0.36903364"/>
                  <atom elementType="C"
                        id="a59"
                        x3="17.03012627"
                        xFract="0.818939"
                        y3="8.5013325"
                        yFract="0.66318998"
                        z3="7.01842767"
                        zFract="0.36939093"/>
                  <atom elementType="C"
                        id="a60"
                        x3="18.26518011"
                        xFract="0.87412197"
                        y3="9.22574414"
                        yFract="0.71970142"
                        z3="7.02023229"
                        zFract="0.36948591"/>
                  <atom elementType="C"
                        id="a61"
                        x3="18.2747893"
                        xFract="0.81952519"
                        y3="10.64212355"
                        yFract="0.83019335"
                        z3="7.02257024"
                        zFract="0.36960896"/>
                  <atom elementType="C"
                        id="a62"
                        x3="19.50321373"
                        xFract="0.87414145"
                        y3="11.36958185"
                        yFract="0.88694246"
                        z3="7.02261413"
                        zFract="0.36961127"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.40740365"
                        xFract="0.31746064"
                        y3="6.42308999"
                        yFract="0.50106603"
                        z3="6.94633255"
                        zFract="0.36559645"/>
                  <atom elementType="C"
                        id="a64"
                        x3="6.03069497"
                        xFract="0.21063815"
                        y3="5.04519264"
                        yFract="0.39357609"
                        z3="6.95640578"
                        zFract="0.36612662"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.62713816"
                        xFract="0.54036328"
                        y3="2.82102138"
                        yFract="0.22006822"
                        z3="6.99942444"
                        zFract="0.36839076"/>
                  <atom elementType="N"
                        id="a66"
                        x3="7.19983122"
                        xFract="0.38269926"
                        y3="2.6589451"
                        yFract="0.20742463"
                        z3="6.99766333"
                        zFract="0.36829807"/>
                  <atom elementType="N"
                        id="a67"
                        x3="12.10223809"
                        xFract="0.65510911"
                        y3="4.16620118"
                        yFract="0.32500586"
                        z3="7.01732415"
                        zFract="0.36933285"/>
                  <atom elementType="N"
                        id="a68"
                        x3="10.80809471"
                        xFract="0.47652673"
                        y3="6.50312038"
                        yFract="0.50730921"
                        z3="6.97668505"
                        zFract="0.36719395"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.23322541"
                        xFract="0.50584772"
                        y3="4.75569482"
                        yFract="0.37099233"
                        z3="7.0008293"
                        zFract="0.3684647"/>
                  <atom elementType="Ru"
                        id="a70"
                        x3="7.97923696"
                        xFract="0.36760487"
                        y3="4.39590086"
                        yFract="0.34292476"
                        z3="6.93612043"
                        zFract="0.36505897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a62" order="S"/>
                  <bond atomRefs2="a12 a22" 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 a26" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a68" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a62" 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="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C65FeN3Ru">
                  <atomArray count="65 1 3 1" elementType="C Fe N Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">979.6306000000006</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">291.0000</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 Ru 04Feb2005</array>
                  <array dictRef="cc:atomType" size="4">C N Fe Ru</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">12.011 14.001 55.847 101.070</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">4.000 5.000 8.000 8.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">65 3 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">-23.2415 -23.1245 -22.7995 -21.9703 -21.6084 -21.5564 -21.4463 -21.1365 -20.8279 -20.4525 -20.2680 -20.1825 -20.0981 -19.9090 -19.8541 -19.7553 -19.6435 -19.2873 -18.9955 -18.6219 -18.1496 -18.0215 -17.9375 -17.8919 -17.8640 -17.8218 -17.7275 -17.7077 -17.4836 -17.2722 -17.2185 -16.7825 -16.5512 -16.0506 -15.9336 -15.7789 -15.6725 -15.3140 -15.2442 -14.7641 -14.6015 -14.4410 -14.4015 -14.3072 -14.2840 -14.2208 -14.0961 -14.0196 -13.9700 -13.4865 -13.2029 -13.1306 -13.1217 -12.7365 -12.5681 -12.4799 -12.4226 -11.7874 -11.6200 -11.3801 -11.2587 -11.2015 -10.9539 -10.8722 -10.8360 -10.7965 -10.7536 -10.7153 -10.6835 -10.6495 -10.5882 -10.4984 -10.4439 -10.3956 -10.0107 -9.9983 -9.9092 -9.8157 -9.7751 -9.6270 -9.5738 -9.5097 -9.4563 -9.3813 -9.2813 -9.2294 -9.2142 -9.1447 -9.0260 -8.9968 -8.8063 -8.7403 -8.6706 -8.6084 -8.5341 -8.5312 -8.5145 -8.4085 -8.3953 -8.2294 -8.1473 -8.1282 -8.0673 -8.0296 -7.9725 -7.9102 -7.7556 -7.5572 -7.5420 -7.4686 -7.4124 -7.3132 -7.2848 -7.1808 -7.1343 -7.0132 -6.9935 -6.8906 -6.8211 -6.5226 -6.1551 -6.0881 -6.0261 -5.9816 -5.7180 -5.6841 -5.5428 -5.4701 -5.4363 -5.4289 -5.3894 -5.3471 -5.3167 -5.2509 -5.2203 -5.1810 -5.0810 -4.9485 -4.8167 -4.5216 -4.2790 -4.1506 -3.8667 -3.5209 -3.3637 -3.1321 -2.9692 -2.6429 -2.3674 -1.9392 -1.6633 -1.1453 -0.8644 -0.8489 -0.7305 -0.5266 -0.3624 -0.2780 -0.2436 -0.2046 -0.1819 -0.0981 -0.0710 0.6214 0.7417 0.8380 1.2696 1.2801 1.4047 1.4400 1.4640 1.5044 1.5519 1.5894 1.6836 1.7965 1.8576 2.0202 2.1293 2.1760 2.2393 2.2558 2.2710 2.2914 2.3137 2.6006 2.6069 2.6108 2.6196 2.6283 2.6541 2.7041 2.7864 2.9300 3.1246 3.1551 3.2016 3.2188 3.2263 3.2479 3.2606 3.2714 3.3701 3.4840 3.5164 3.6143 3.6304 3.6436 3.6526 3.6726 3.7152 3.8538 3.8857 3.9427 4.0015 4.0379 4.0504 4.0550 4.0680 4.0754 4.0910 4.1101 4.1281 4.1498 4.1568 4.1636 4.1677 4.1963 -23.2393 -23.1246 -22.8065 -21.9342 -21.7682 -21.4772 -21.2522 -21.1500 -20.8832 -20.5904 -20.4885 -20.2870 -20.0903 -19.8745 -19.6536 -19.5677 -19.3157 -19.1126 -18.9698 -18.7973 -18.6322 -18.5282 -18.2143 -17.9996 -17.8192 -17.7600 -17.4958 -17.3706 -17.2747 -17.0607 -16.9914 -16.7384 -16.6024 -16.1812 -15.8932 -15.6218 -15.5649 -15.3572 -15.2526 -15.1741 -15.0902 -14.8190 -14.6995 -14.4613 -14.2701 -14.0127 -13.8004 -13.7012 -13.4685 -13.2979 -13.2313 -13.0772 -12.8902 -12.7802 -12.5586 -12.2631 -12.1072 -11.8870 -11.8277 -11.7803 -11.6697 -11.5180 -11.4265 -11.1723 -11.0355 -10.9288 -10.7577 -10.6585 -10.4614 -10.3251 -10.3032 -10.1699 -10.0878 -10.0518 -10.0119 -9.9641 -9.9229 -9.7967 -9.7107 -9.6372 -9.5801 -9.4995 -9.4231 -9.3607 -9.2511 -9.2278 -9.2074 -9.1108 -9.0433 -9.0148 -8.9988 -8.8773 -8.8633 -8.7723 -8.7509 -8.6691 -8.6180 -8.4614 -8.3218 -8.2727 -8.1461 -8.1089 -8.0275 -7.9068 -7.8875 -7.8289 -7.7978 -7.5874 -7.4833 -7.4182 -7.3443 -7.2805 -7.1737 -7.0275 -6.9492 -6.9415 -6.7981 -6.7317 -6.5429 -6.5172 -6.4407 -6.2867 -6.2514 -6.1534 -6.1004 -5.9315 -5.8329 -5.7637 -5.5916 -5.4080 -5.3625 -5.2540 -5.2200 -5.1095 -4.9560 -4.9363 -4.8112 -4.6892 -4.6740 -4.5555 -4.2201 -4.1528 -3.8643 -3.7303 -3.5891 -3.3620 -2.9934 -2.4617 -1.9508 -1.8441 -1.7123 -1.3114 -1.1547 -1.0246 -0.9129 -0.7354 -0.6680 -0.4604 -0.1949 -0.0087 0.2225 0.3961 0.5919 0.7125 0.8112 0.9255 0.9986 1.0815 1.2219 1.3009 1.3623 1.4026 1.5572 1.7281 1.8074 1.8542 1.8876 1.9370 2.0362 2.0733 2.1154 2.2139 2.2260 2.2936 2.4090 2.4228 2.4435 2.5337 2.5876 2.6629 2.8020 2.9168 2.9817 3.0171 3.0309 3.0601 3.0851 3.1848 3.2346 3.2478 3.2606 3.3160 3.3341 3.3662 3.4106 3.4216 3.4858 3.5791 3.6184 3.6315 3.6379 3.7081 3.7465 3.8453 3.9317 3.9712 4.0076 4.0395 4.0917 4.1023 4.1476 4.2089 4.2363 4.2820 4.3095 4.3277 4.4272 4.4537 -23.2380 -23.1269 -22.8048 -21.9429 -21.7322 -21.5187 -21.2996 -21.1149 -20.8473 -20.5724 -20.4446 -20.2040 -20.1243 -20.0713 -19.7474 -19.4266 -19.3542 -19.0920 -18.9662 -18.7644 -18.6227 -18.4063 -18.2076 -17.9779 -17.8740 -17.7727 -17.5856 -17.3745 -17.2362 -17.1876 -16.9777 -16.8418 -16.4914 -16.1427 -15.8675 -15.7067 -15.4577 -15.3546 -15.2648 -15.1508 -14.9793 -14.7780 -14.6898 -14.5046 -14.2852 -13.9521 -13.8662 -13.8339 -13.6233 -13.3297 -13.2127 -13.0435 -12.8450 -12.7544 -12.5749 -12.3083 -12.0721 -11.9887 -11.7582 -11.6802 -11.4888 -11.3938 -11.3182 -11.2861 -11.1215 -10.9320 -10.8728 -10.6756 -10.4824 -10.3723 -10.3427 -10.2898 -10.1170 -10.0505 -9.9158 -9.8961 -9.8634 -9.7993 -9.7266 -9.6685 -9.6212 -9.5593 -9.3920 -9.2870 -9.2765 -9.2220 -9.1889 -9.1049 -9.0542 -9.0011 -8.9738 -8.8982 -8.8543 -8.7873 -8.7255 -8.6315 -8.5475 -8.4944 -8.2466 -8.2350 -8.2165 -8.0740 -8.0458 -7.9195 -7.8606 -7.7690 -7.7159 -7.7106 -7.6489 -7.5309 -7.3389 -7.3156 -7.1117 -7.0719 -6.9878 -6.9186 -6.7672 -6.7164 -6.5747 -6.5397 -6.3950 -6.2570 -6.2403 -6.1269 -6.1094 -5.8889 -5.8228 -5.7576 -5.4989 -5.4137 -5.2886 -5.2576 -5.2351 -5.1995 -5.0145 -4.9147 -4.7993 -4.7296 -4.6795 -4.5759 -4.2403 -4.1081 -3.8582 -3.7808 -3.5378 -3.3610 -3.0637 -2.3663 -2.0035 -1.9442 -1.5083 -1.2957 -1.0833 -0.9814 -0.9439 -0.7890 -0.6791 -0.4635 -0.1860 -0.0921 0.0256 0.3510 0.5887 0.7089 0.8413 0.9985 1.0225 1.1071 1.2451 1.3212 1.3898 1.4027 1.5933 1.7242 1.8064 1.8661 1.8997 1.9344 2.0031 2.0418 2.1140 2.2034 2.3161 2.4100 2.4142 2.4214 2.4456 2.5225 2.5630 2.6746 2.7776 2.8836 2.9584 3.0155 3.0257 3.0425 3.0766 3.1660 3.2024 3.2418 3.3051 3.3107 3.3295 3.3377 3.3916 3.4062 3.4431 3.5814 3.6103 3.6357 3.6419 3.6700 3.7029 3.8923 3.9387 3.9570 3.9904 4.0518 4.0736 4.0958 4.1477 4.1499 4.2323 4.2427 4.3206 4.3600 4.4085 4.4696 -23.2368 -23.1302 -22.7997 -21.9344 -21.8075 -21.4591 -21.2422 -21.0629 -20.8668 -20.7069 -20.4812 -20.3071 -20.1299 -19.9174 -19.6120 -19.5040 -19.2795 -19.0723 -18.8442 -18.7942 -18.7147 -18.5176 -18.3772 -18.0371 -17.8537 -17.6489 -17.6212 -17.4988 -17.1139 -17.0121 -16.9256 -16.6913 -16.5435 -16.1763 -15.9784 -15.6944 -15.5564 -15.3690 -15.3017 -15.1051 -15.0118 -14.9165 -14.6777 -14.5289 -14.2995 -13.9264 -13.8155 -13.6359 -13.5229 -13.3338 -13.1617 -12.9619 -12.9165 -12.7993 -12.5957 -12.2382 -12.1141 -11.9947 -11.9056 -11.7386 -11.6404 -11.5376 -11.3598 -11.2397 -11.0504 -10.8768 -10.7548 -10.6207 -10.4327 -10.3372 -10.2648 -10.1592 -10.1188 -10.0588 -10.0020 -9.9050 -9.8234 -9.8145 -9.8025 -9.6927 -9.6075 -9.4756 -9.4188 -9.4049 -9.3226 -9.2394 -9.2225 -9.1706 -9.0243 -9.0090 -8.9407 -8.9117 -8.8172 -8.7690 -8.6602 -8.6084 -8.5537 -8.5333 -8.3222 -8.3082 -8.2013 -8.1609 -8.0549 -7.9660 -7.8614 -7.8096 -7.6327 -7.6141 -7.5410 -7.4090 -7.3236 -7.2775 -7.0983 -7.0868 -6.9945 -6.8590 -6.7688 -6.7072 -6.6332 -6.4587 -6.3631 -6.2885 -6.2495 -6.2168 -6.1614 -6.0226 -5.7869 -5.7475 -5.6550 -5.4604 -5.3351 -5.2605 -5.2469 -5.1966 -4.9282 -4.8454 -4.7815 -4.7344 -4.6477 -4.4471 -4.2994 -3.9901 -3.8727 -3.8001 -3.5157 -3.3642 -3.1259 -2.4924 -1.9730 -1.9521 -1.4668 -1.2825 -1.0731 -1.0123 -0.9385 -0.8484 -0.6213 -0.4373 -0.2591 -0.1151 0.1998 0.3051 0.6183 0.7059 0.8571 0.9744 1.0150 1.0809 1.2713 1.2864 1.3661 1.3885 1.5760 1.7514 1.8085 1.8616 1.8829 1.9385 1.9699 2.0793 2.1155 2.2169 2.2655 2.4051 2.4090 2.4193 2.4548 2.5366 2.6156 2.6755 2.7496 2.8691 2.9296 3.0148 3.0293 3.0304 3.0601 3.1716 3.2186 3.2725 3.3005 3.3214 3.3273 3.3435 3.3934 3.4159 3.4566 3.5703 3.6177 3.6337 3.6388 3.7004 3.7233 3.7938 3.9152 3.9773 4.0493 4.0700 4.1061 4.1491 4.2128 4.2180 4.2403 4.2709 4.2994 4.3534 4.4098 4.4547 -23.2363 -23.1286 -22.8058 -21.9121 -21.8216 -21.4641 -21.2420 -21.0247 -20.7954 -20.7724 -20.5413 -20.4499 -20.1520 -19.6394 -19.5402 -19.4837 -19.2859 -19.1569 -18.9938 -18.7388 -18.6500 -18.4539 -18.3157 -18.2520 -18.1503 -17.8307 -17.4024 -17.1779 -17.0706 -17.0039 -16.8990 -16.6538 -16.4644 -16.1710 -16.0345 -15.8210 -15.6368 -15.4935 -15.3029 -15.1150 -14.8697 -14.7756 -14.6351 -14.5046 -14.4288 -14.2531 -14.1044 -13.6860 -13.3772 -13.1069 -12.9332 -12.6621 -12.5509 -12.5234 -12.4272 -12.3594 -12.3074 -12.2628 -12.1347 -12.0804 -11.8839 -11.6749 -11.3595 -11.2151 -10.9172 -10.8541 -10.7011 -10.4650 -10.4072 -10.2717 -10.2499 -10.1822 -10.1540 -10.0640 -10.0047 -9.9888 -9.8781 -9.7875 -9.6362 -9.6222 -9.5550 -9.4443 -9.4007 -9.3615 -9.3404 -9.3050 -9.2055 -9.1995 -9.1626 -9.0914 -9.0011 -8.9337 -8.7404 -8.7282 -8.5984 -8.5840 -8.5532 -8.5043 -8.3487 -8.3348 -8.2507 -8.2098 -8.0503 -8.0476 -7.9460 -7.8065 -7.6551 -7.6289 -7.4969 -7.3525 -7.2382 -7.1735 -7.1153 -6.9616 -6.9333 -6.8415 -6.7406 -6.6577 -6.6377 -6.5239 -6.3629 -6.3347 -6.2666 -6.2180 -6.1071 -6.0198 -5.9703 -5.9230 -5.8364 -5.6279 -5.3114 -5.2520 -5.1092 -4.9228 -4.8677 -4.7874 -4.7739 -4.7207 -4.5468 -4.4655 -4.2578 -4.1076 -3.8874 -3.8496 -3.6771 -3.3630 -3.0919 -2.4114 -1.9564 -1.7731 -1.5244 -1.4052 -1.1715 -1.0572 -0.9963 -0.8802 -0.6342 -0.4116 -0.1551 -0.0409 0.0337 0.4875 0.6376 0.8397 0.8542 0.8734 1.0411 1.1291 1.2301 1.3143 1.5113 1.6432 1.6634 1.7135 1.7605 1.7833 1.8511 1.8649 1.9636 2.0003 2.0064 2.0351 2.0548 2.3382 2.5078 2.5788 2.5808 2.6126 2.6445 2.6857 2.7023 2.7810 2.7973 2.9032 2.9175 2.9235 2.9550 3.0208 3.0504 3.1984 3.2472 3.4160 3.4444 3.4571 3.4874 3.5405 3.5573 3.5769 3.6146 3.7954 3.8102 3.8221 3.8260 3.8342 3.8373 3.8528 3.8886 3.9539 4.0285 4.0792 4.2270 4.2492 4.3131 4.3491 4.3823 4.4191 4.4315 4.4381</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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-23.2530 -23.1203 -22.7969 -21.9701 -21.6091 -21.5557 -21.4473 -21.1341 -20.8279 -20.4544 -20.2689 -20.1822 -20.0973 -19.9095 -19.8529 -19.7574 -19.6412 -19.2860 -18.9927 -18.6212 -18.1557 -18.0199 -17.9378 -17.8918 -17.8624 -17.8210 -17.7252 -17.7088 -17.4826 -17.2694 -17.2183 -16.7754 -16.5579 -16.0501 -15.9327 -15.7758 -15.6691 -15.3167 -15.2438 -14.7659 -14.5989 -14.4398 -14.4001 -14.3024 -14.2840 -14.2204 -14.0923 -14.0197 -13.9690 -13.4864 -13.2021 -13.1270 -13.1210 -12.7321 -12.5660 -12.4752 -12.4205 -11.7781 -11.6195 -11.3727 -11.2512 -11.1957 -10.9481 -10.8717 -10.8352 -10.7906 -10.7497 -10.7141 -10.6767 -10.6430 -10.5844 -10.4919 -10.4339 -10.3971 -10.0070 -9.9920 -9.8964 -9.8123 -9.7502 -9.6178 -9.5750 -9.5049 -9.4579 -9.3766 -9.2711 -9.2100 -9.1783 -9.1209 -9.0022 -8.9855 -8.7985 -8.7341 -8.6679 -8.5922 -8.5147 -8.5061 -8.4638 -8.3905 -8.3650 -8.1976 -8.1374 -8.1209 -8.0393 -8.0253 -7.9045 -7.8605 -7.7552 -7.5462 -7.5299 -7.4326 -7.4119 -7.2807 -7.2625 -7.1479 -7.0632 -6.9949 -6.9838 -6.7953 -6.7267 -6.5065 -6.0961 -5.9966 -5.9562 -5.7232 -5.5655 -5.4870 -5.4713 -5.4525 -5.4265 -5.4036 -5.3848 -5.3362 -5.2603 -5.1720 -5.0993 -5.0510 -4.8069 -4.1256 -3.9513 -3.5363 -3.2918 -3.1520 -3.1225 -2.9465 -2.7731 -2.6413 -2.2491 -2.2030 -2.1267 -1.4685 -1.0591 -0.9003 -0.8409 -0.8325 -0.6958 -0.5098 -0.3657 -0.2759 -0.2395 -0.2015 -0.1721 -0.0932 -0.0273 0.6343 0.8015 0.8855 1.2975 1.4091 1.4234 1.4536 1.4802 1.5466 1.6204 1.6397 1.6860 1.8480 1.9004 2.0248 2.1354 2.1858 2.2416 2.2587 2.2717 2.2944 2.3192 2.5917 2.5958 2.6057 2.6198 2.6293 2.6625 2.7137 2.8029 2.9470 3.1960 3.2004 3.2095 3.2228 3.2442 3.2699 3.2825 3.2896 3.3993 3.4890 3.5395 3.6144 3.6295 3.6447 3.6524 3.6747 3.7205 3.9193 3.9513 3.9567 4.0113 4.0497 4.0541 4.0659 4.0698 4.0757 4.1028 4.1133 4.1316 4.1457 4.1541 4.1629 4.1726 4.1989 -23.2510 -23.1201 -22.8038 -21.9339 -21.7686 -21.4775 -21.2514 -21.1488 -20.8840 -20.5904 -20.4900 -20.2876 -20.0903 -19.8698 -19.6562 -19.5669 -19.3158 -19.1105 -18.9714 -18.7978 -18.6311 -18.5286 -18.2132 -17.9981 -17.8189 -17.7596 -17.4959 -17.3679 -17.2761 -17.0604 -16.9909 -16.7318 -16.6061 -16.1800 -15.8950 -15.6218 -15.5632 -15.3558 -15.2514 -15.1746 -15.0877 -14.8189 -14.6966 -14.4607 -14.2714 -14.0098 -13.7991 -13.6988 -13.4672 -13.2938 -13.2287 -13.0762 -12.8886 -12.7766 -12.5596 -12.2589 -12.1045 -11.8817 -11.8241 -11.7778 -11.6655 -11.5129 -11.4218 -11.1659 -11.0305 -10.9189 -10.7525 -10.6540 -10.4546 -10.3271 -10.2927 -10.1642 -10.0899 -10.0434 -10.0001 -9.9607 -9.9152 -9.7891 -9.7001 -9.6353 -9.5684 -9.4924 -9.4173 -9.3541 -9.2444 -9.2256 -9.1940 -9.0813 -9.0245 -9.0078 -8.9668 -8.8593 -8.8488 -8.7475 -8.7389 -8.6682 -8.5905 -8.4031 -8.3130 -8.2544 -8.1065 -8.0792 -7.9884 -7.9057 -7.8463 -7.7924 -7.7782 -7.5683 -7.4607 -7.3913 -7.2732 -7.2704 -7.1684 -7.0073 -6.9271 -6.8597 -6.7339 -6.6979 -6.4939 -6.4797 -6.4066 -6.2183 -6.2110 -6.1228 -6.0582 -5.8949 -5.6123 -5.5836 -5.4104 -5.3542 -5.2788 -5.1313 -5.0922 -4.8347 -4.7906 -4.6811 -4.6171 -4.1914 -3.9579 -3.8869 -3.4377 -3.3785 -3.1249 -2.8514 -2.6850 -2.6313 -2.1364 -2.0419 -1.7771 -1.6139 -1.2703 -1.1448 -1.0057 -0.9183 -0.8790 -0.7161 -0.6172 -0.4430 -0.1783 0.0236 0.2532 0.4184 0.6249 0.7247 0.8359 0.9320 1.0092 1.1058 1.2614 1.3385 1.4204 1.5755 1.5933 1.7388 1.8024 1.8661 1.9077 1.9531 2.0492 2.0789 2.1122 2.2249 2.2528 2.3092 2.4064 2.4237 2.4519 2.5589 2.6129 2.6658 2.8093 2.9248 2.9938 3.0138 3.0325 3.0802 3.1042 3.1899 3.2425 3.2539 3.2976 3.3300 3.3401 3.3788 3.4221 3.4288 3.4923 3.6058 3.6180 3.6325 3.6434 3.7263 3.7902 3.8939 3.9507 3.9877 4.0169 4.0437 4.1078 4.1298 4.1523 4.2192 4.2401 4.2909 4.3246 4.3577 4.4537 4.4597 -23.2501 -23.1220 -22.8023 -21.9425 -21.7330 -21.5181 -21.2997 -21.1141 -20.8474 -20.5724 -20.4454 -20.2058 -20.1213 -20.0704 -19.7490 -19.4262 -19.3532 -19.0901 -18.9670 -18.7643 -18.6226 -18.4071 -18.2068 -17.9793 -17.8715 -17.7721 -17.5843 -17.3713 -17.2363 -17.1871 -16.9772 -16.8393 -16.4943 -16.1412 -15.8706 -15.7033 -15.4561 -15.3529 -15.2618 -15.1505 -14.9791 -14.7802 -14.6908 -14.5035 -14.2842 -13.9471 -13.8640 -13.8324 -13.6195 -13.3276 -13.2119 -13.0428 -12.8444 -12.7495 -12.5708 -12.3056 -12.0701 -11.9855 -11.7579 -11.6769 -11.4801 -11.3839 -11.3143 -11.2823 -11.1165 -10.9266 -10.8712 -10.6705 -10.4787 -10.3629 -10.3446 -10.2809 -10.1101 -10.0315 -9.9101 -9.8926 -9.8652 -9.7935 -9.7262 -9.6549 -9.6135 -9.5368 -9.3813 -9.2758 -9.2651 -9.2077 -9.1788 -9.0990 -9.0503 -8.9953 -8.9620 -8.8922 -8.8425 -8.7612 -8.6855 -8.5524 -8.5452 -8.4704 -8.2356 -8.2192 -8.1806 -8.0664 -8.0039 -7.9215 -7.8301 -7.7568 -7.6965 -7.6929 -7.5987 -7.4972 -7.3254 -7.2237 -7.0601 -7.0393 -6.9690 -6.8920 -6.7145 -6.6631 -6.5406 -6.4545 -6.3600 -6.2365 -6.2049 -6.1055 -6.0399 -5.7895 -5.5714 -5.5411 -5.4517 -5.3709 -5.2825 -5.2001 -5.1177 -4.9258 -4.7672 -4.6466 -4.5743 -4.2366 -3.9448 -3.7958 -3.5207 -3.3539 -3.1285 -2.9055 -2.6609 -2.6312 -2.1376 -2.0620 -1.8609 -1.3963 -1.2515 -1.0795 -0.9523 -0.9081 -0.8974 -0.7648 -0.6625 -0.4348 -0.1714 -0.0665 0.0636 0.3733 0.6026 0.7181 0.8510 1.0135 1.0260 1.1494 1.3019 1.3809 1.4185 1.5555 1.6164 1.7347 1.8027 1.8827 1.9176 1.9507 2.0195 2.0542 2.1092 2.2241 2.3457 2.4107 2.4145 2.4313 2.4682 2.5543 2.5929 2.6786 2.7882 2.8902 2.9683 3.0161 3.0237 3.0679 3.0920 3.1919 3.2051 3.2465 3.3160 3.3219 3.3304 3.3619 3.3985 3.4146 3.4470 3.6090 3.6239 3.6376 3.6499 3.6978 3.7146 3.9204 3.9610 3.9878 4.0043 4.0744 4.0969 4.1071 4.1521 4.1700 4.2311 4.2537 4.3248 4.3803 4.4222 4.4369 -23.2490 -23.1252 -22.7971 -21.9342 -21.8077 -21.4598 -21.2422 -21.0615 -20.8665 -20.7082 -20.4802 -20.3070 -20.1307 -19.9166 -19.6123 -19.5043 -19.2795 -19.0722 -18.8441 -18.7929 -18.7144 -18.5157 -18.3777 -18.0370 -17.8520 -17.6476 -17.6206 -17.4980 -17.1139 -17.0126 -16.9251 -16.6857 -16.5472 -16.1745 -15.9844 -15.6933 -15.5552 -15.3684 -15.2978 -15.1009 -15.0084 -14.9135 -14.6794 -14.5303 -14.2994 -13.9250 -13.8131 -13.6361 -13.5214 -13.3295 -13.1608 -12.9606 -12.9120 -12.7973 -12.5945 -12.2350 -12.1116 -11.9885 -11.9011 -11.7362 -11.6366 -11.5342 -11.3527 -11.2371 -11.0453 -10.8734 -10.7513 -10.6157 -10.4212 -10.3373 -10.2574 -10.1405 -10.1200 -10.0521 -9.9910 -9.8997 -9.8186 -9.8109 -9.7952 -9.6725 -9.5962 -9.4636 -9.4125 -9.3980 -9.3073 -9.2297 -9.2163 -9.1643 -9.0177 -8.9944 -8.9301 -8.9025 -8.7804 -8.7647 -8.6413 -8.5710 -8.5501 -8.4720 -8.2916 -8.2833 -8.1905 -8.1428 -8.0389 -7.9618 -7.8337 -7.7910 -7.6171 -7.5340 -7.4880 -7.3548 -7.2685 -7.2648 -7.0841 -7.0692 -6.9670 -6.8365 -6.6996 -6.6482 -6.5671 -6.4177 -6.3426 -6.2658 -6.1997 -6.1817 -6.1243 -5.9161 -5.6625 -5.5720 -5.4990 -5.4029 -5.3161 -5.2410 -4.9396 -4.7425 -4.7295 -4.6516 -4.5845 -4.2092 -3.9609 -3.8277 -3.4129 -3.3239 -3.1285 -3.0479 -2.7376 -2.6378 -2.1368 -2.0862 -1.7362 -1.4463 -1.2087 -1.0620 -1.0027 -0.9216 -0.9148 -0.8269 -0.5820 -0.4180 -0.2440 -0.0941 0.2186 0.3349 0.6549 0.7183 0.8653 0.9938 1.0285 1.1042 1.2788 1.3768 1.3981 1.5660 1.6035 1.7694 1.8034 1.8720 1.8977 1.9599 1.9853 2.0812 2.1127 2.2488 2.2801 2.4058 2.4165 2.4447 2.4642 2.5647 2.6355 2.6780 2.7703 2.8781 2.9419 3.0150 3.0310 3.0471 3.0809 3.1733 3.2217 3.2732 3.3199 3.3260 3.3363 3.3505 3.4034 3.4196 3.4574 3.6113 3.6214 3.6346 3.6407 3.7202 3.7508 3.8489 3.9413 3.9859 4.0499 4.1076 4.1193 4.1537 4.2186 4.2406 4.2523 4.2785 4.3091 4.3691 4.4275 4.4830 -23.2486 -23.1235 -22.8032 -21.9115 -21.8223 -21.4643 -21.2409 -21.0250 -20.7948 -20.7735 -20.5415 -20.4504 -20.1492 -19.6408 -19.5411 -19.4830 -19.2851 -19.1563 -18.9949 -18.7382 -18.6494 -18.4548 -18.3149 -18.2513 -18.1497 -17.8267 -17.4013 -17.1775 -17.0698 -17.0034 -16.9000 -16.6522 -16.4655 -16.1687 -16.0373 -15.8184 -15.6374 -15.4947 -15.2982 -15.1170 -14.8688 -14.7729 -14.6314 -14.5036 -14.4263 -14.2514 -14.1051 -13.6872 -13.3759 -13.1054 -12.9245 -12.6593 -12.5479 -12.5242 -12.4247 -12.3585 -12.3043 -12.2592 -12.1314 -12.0769 -11.8807 -11.6712 -11.3517 -11.2126 -10.9104 -10.8428 -10.6981 -10.4624 -10.4001 -10.2735 -10.2402 -10.1801 -10.1491 -10.0496 -10.0013 -9.9804 -9.8742 -9.7841 -9.6223 -9.6057 -9.5490 -9.4379 -9.3815 -9.3578 -9.3320 -9.2700 -9.1994 -9.1956 -9.1555 -9.0716 -8.9918 -8.9120 -8.7222 -8.7147 -8.5858 -8.5761 -8.5469 -8.4642 -8.3297 -8.3063 -8.2330 -8.1867 -8.0363 -8.0027 -7.9041 -7.7909 -7.6021 -7.5711 -7.4424 -7.2908 -7.2238 -7.1680 -7.1016 -6.9270 -6.9173 -6.7678 -6.7142 -6.6197 -6.6007 -6.4631 -6.3225 -6.3157 -6.2262 -6.2068 -6.0118 -5.9710 -5.9232 -5.8190 -5.5881 -5.5644 -5.1044 -4.9646 -4.8005 -4.7481 -4.6800 -4.5884 -4.5098 -4.1914 -4.1051 -3.9521 -3.4818 -3.4054 -3.1269 -2.9511 -2.7062 -2.6329 -2.1361 -1.9470 -1.6511 -1.5035 -1.3531 -1.1571 -1.0474 -0.9711 -0.9204 -0.8604 -0.6048 -0.3622 -0.1270 -0.0334 0.0546 0.5117 0.6814 0.8472 0.8776 0.8822 1.0729 1.1670 1.2656 1.5168 1.5572 1.6464 1.6632 1.7167 1.7692 1.8056 1.8567 1.8839 1.9697 1.9936 1.9992 2.0415 2.0649 2.3849 2.5292 2.5789 2.6065 2.6225 2.6473 2.6920 2.7435 2.8055 2.8254 2.9131 2.9216 2.9373 2.9693 3.0265 3.0527 3.2127 3.2975 3.4193 3.4422 3.4584 3.4912 3.5463 3.5580 3.5797 3.6419 3.8057 3.8129 3.8195 3.8254 3.8357 3.8452 3.8627 3.9065 3.9545 4.0895 4.1268 4.2489 4.2868 4.3399 4.3589 4.3946 4.4213 4.4394 4.4450</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 0.99996 0.16613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.89311 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99725 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.02424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.99998 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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">-0.004348 -0.005627 0.002130 0.001956 0.009974 0.002937 0.000612 -0.010873 0.003750 -0.002134 -0.005055 0.002286 0.008264 0.001091 -0.002060 0.000870 0.011908 0.001999 -0.000076 -0.002598 -0.000772 -0.011570 0.005296 -0.000297 0.000616 -0.002445 -0.004164 0.007502 -0.009539 -0.006059 -0.007402 0.003902 -0.006857 0.004004 0.010387 -0.003332 -0.006856 0.001717 0.001528 0.000706 0.013433 0.001023 -0.000748 -0.004344 0.001452 0.008267 -0.004655 0.003020 -0.000322 -0.008372 0.005702 -0.002571 0.004576 0.003467 0.013947 0.009820 0.002785 -0.004030 0.011543 -0.003278 0.004981 -0.009331 -0.003126 -0.006877 -0.009766 -0.002777 -0.005746 0.007036 -0.002253 -0.000836 -0.000372 -0.002380 0.004613 0.004672 -0.000902 -0.005724 -0.001721 0.003756 0.002645 -0.000975 0.005369 -0.008337 0.000558 0.000245 -0.009652 -0.005386 -0.002557 -0.002742 -0.011164 -0.001021 0.013140 0.004670 -0.001621 -0.001815 -0.006927 -0.000014 -0.005523 0.003168 0.000405 0.004634 -0.003089 0.002267 -0.000737 0.010829 0.001746 0.007327 -0.003191 0.001834 0.004162 0.001351 -0.000140 0.004120 -0.004393 -0.000345 -0.000263 -0.001482 0.002511 -0.003458 -0.011525 0.002559 -0.002100 0.006344 0.004140 0.004560 0.006216 0.001964 -0.002460 0.001635 -0.001873 -0.003581 -0.001544 -0.007190 -0.007167 0.000684 -0.002991 0.013558 0.001694 -0.000842 -0.004127 0.007497 0.001558 0.000789 -0.003522 0.000553 0.001688 0.008666 0.001410 -0.013704 -0.001738 0.002834 0.001035 -0.011565 0.002133 0.002391 0.004659 0.004336 -0.007302 0.004622 0.003033 0.006727 -0.008469 -0.000853 -0.005522 -0.000070 -0.005371 0.002538 0.003091 -0.004951 0.004078 0.003135 -0.000537 0.007018 -0.009366 0.001254 -0.000808 0.005949 0.001498 -0.002505 -0.009886 -0.004375 0.001762 0.007301 -0.002648 0.001190 0.001744 -0.001972 0.011781 0.002901 0.004207 -0.007285 0.000869 0.003764 -0.002395 0.003285 0.000174 -0.001925 -0.012088 0.001661 0.004498 -0.001394 -0.006899 -0.005702 0.004290 0.000186 -0.003179 -0.005697 -0.001957 0.005552 -0.002347 -0.001063</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 0.000 -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 0.004 -0.000 0.001 -0.000 -0.000 0.000 0.000 -0.000 0.003 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.002 -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 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.002 -0.003 -0.002 -0.003 -0.003 0.048 0.062</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">0.000 -0.002 0.000 0.002 -0.001 -0.001 0.001 -0.001 -0.000 0.002 -0.000 0.003 -0.000 -0.001 0.001 0.001 -0.004 0.001 0.021 -0.002 0.008 -0.000 -0.003 0.001 0.002 -0.003 0.002 -0.000 -0.006 0.001 -0.000 -0.005 -0.003 -0.007 -0.003 0.002 0.001 -0.001 -0.000 -0.002 -0.002 0.011 -0.012 0.004 0.004 -0.001 0.003 -0.001 -0.003 0.001 0.003 -0.006 0.002 0.002 -0.000 -0.002 -0.001 0.002 0.001 0.001 0.001 -0.001 -0.003 -0.002 -0.029 -0.021 -0.012 -0.008 0.020 -0.003</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 2.109 0.670</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">0.000 -0.002 0.000 0.002 -0.001 -0.001 0.001 -0.002 -0.000 0.003 -0.000 0.004 -0.000 -0.001 0.001 0.001 -0.004 0.002 0.025 -0.002 0.008 -0.000 -0.003 0.001 0.002 -0.003 0.005 -0.000 -0.006 0.001 -0.000 -0.006 -0.004 -0.006 -0.003 0.002 0.001 -0.001 -0.000 -0.002 -0.002 0.013 -0.013 0.005 0.005 -0.001 0.003 -0.001 -0.003 0.001 0.004 -0.006 0.002 0.002 -0.000 -0.002 -0.002 0.002 0.001 0.001 0.001 -0.001 -0.005 -0.005 -0.032 -0.023 -0.014 -0.011 2.177 0.729</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.106</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.051</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">2.779</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">2.834</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-636.84606624</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-636.84306350</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-636.84456487</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.8074</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="21.9844"
                        xFract="0.98544912"
                        y3="12.81345"
                        yFract="0.99957879"
                        z3="7.01918"
                        zFract="0.36943053"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.02077"
                        xFract="0.0413916"
                        y3="0.70684"
                        yFract="0.05514067"
                        z3="7.01543"
                        zFract="0.36923316"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.83384"
                        xFract="0.98673112"
                        y3="2.1275"
                        yFract="0.16596653"
                        z3="7.0092"
                        zFract="0.36890526"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.27321"
                        xFract="0.04287028"
                        y3="2.83822"
                        yFract="0.22140989"
                        z3="7.00295"
                        zFract="0.36857632"/>
                  <atom elementType="C"
                        id="a5"
                        x3="17.06535"
                        xFract="0.98684181"
                        y3="4.2577"
                        yFract="0.33214369"
                        z3="7.00067"
                        zFract="0.36845632"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.51787"
                        xFract="0.04393177"
                        y3="4.96682"
                        yFract="0.38746223"
                        z3="6.99002"
                        zFract="0.36789579"/>
                  <atom elementType="C"
                        id="a7"
                        x3="18.27785"
                        xFract="0.98568616"
                        y3="6.38744"
                        yFract="0.49828497"
                        z3="6.99844"
                        zFract="0.36833895"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.70207"
                        xFract="0.03982355"
                        y3="7.12324"
                        yFract="0.55568482"
                        z3="6.99531"
                        zFract="0.36817421"/>
                  <atom elementType="C"
                        id="a9"
                        x3="19.50117"
                        xFract="0.98428519"
                        y3="8.54221"
                        yFract="0.66637884"
                        z3="7.01198"
                        zFract="0.36905158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.93047"
                        xFract="0.03940273"
                        y3="9.26168"
                        yFract="0.72250478"
                        z3="7.01377"
                        zFract="0.36914579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="20.74001"
                        xFract="0.98462624"
                        y3="10.6792"
                        yFract="0.83308569"
                        z3="7.02343"
                        zFract="0.36965421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.17227"
                        xFract="0.03996482"
                        y3="11.39813"
                        yFract="0.88916951"
                        z3="7.0235"
                        zFract="0.36965789"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25662"
                        xFract="0.15222468"
                        y3="0.00589"
                        yFract="0.00045948"
                        z3="7.01988"
                        zFract="0.36946737"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.4996"
                        xFract="0.20883953"
                        y3="0.70732"
                        yFract="0.05517812"
                        z3="7.01601"
                        zFract="0.36926368"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.52697"
                        xFract="0.15493478"
                        y3="2.13672"
                        yFract="0.16668579"
                        z3="7.00331"
                        zFract="0.36859526"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.7764"
                        xFract="0.2117732"
                        y3="2.84359"
                        yFract="0.2218288"
                        z3="6.99169"
                        zFract="0.36798368"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.80191"
                        xFract="0.15724079"
                        y3="4.28586"
                        yFract="0.33434046"
                        z3="6.97618"
                        zFract="0.36716737"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.93888"
                        xFract="0.14968277"
                        y3="6.44892"
                        yFract="0.50308103"
                        z3="6.97147"
                        zFract="0.36691947"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.18833"
                        xFract="0.20629553"
                        y3="7.16161"
                        yFract="0.55867807"
                        z3="6.96845"
                        zFract="0.36676053"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.17257"
                        xFract="0.15017126"
                        y3="8.57321"
                        yFract="0.66879715"
                        z3="6.99649"
                        zFract="0.36823632"/>
                  <atom elementType="C"
                        id="a21"
                        x3="8.39473"
                        xFract="0.20457058"
                        y3="9.29538"
                        yFract="0.72513372"
                        z3="7.00456"
                        zFract="0.36866105"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.40779"
                        xFract="0.15042027"
                        y3="10.70629"
                        yFract="0.83519898"
                        z3="7.02033"
                        zFract="0.36949105"/>
                  <atom elementType="C"
                        id="a23"
                        x3="9.64622"
                        xFract="0.20686229"
                        y3="11.40427"
                        yFract="0.88964849"
                        z3="7.02243"
                        zFract="0.36960158"/>
                  <atom elementType="C"
                        id="a24"
                        x3="12.11855"
                        xFract="0.31991968"
                        y3="12.78794"
                        yFract="0.99758875"
                        z3="7.02124"
                        zFract="0.36953895"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.95719"
                        xFract="0.37724118"
                        y3="0.64656"
                        yFract="0.05043822"
                        z3="7.01839"
                        zFract="0.36938895"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.9873"
                        xFract="0.32398258"
                        y3="2.06414"
                        yFract="0.16102381"
                        z3="7.00441"
                        zFract="0.36865316"/>
                  <atom elementType="C"
                        id="a27"
                        x3="9.60088"
                        xFract="0.36811229"
                        y3="7.19166"
                        yFract="0.56102227"
                        z3="6.96776"
                        zFract="0.36672421"/>
                  <atom elementType="C"
                        id="a28"
                        x3="9.61955"
                        xFract="0.31460972"
                        y3="8.59568"
                        yFract="0.67055004"
                        z3="6.99348"
                        zFract="0.36807789"/>
                  <atom elementType="C"
                        id="a29"
                        x3="10.8626"
                        xFract="0.37231052"
                        y3="9.26939"
                        yFract="0.72310624"
                        z3="7.00832"
                        zFract="0.36885895"/>
                  <atom elementType="C"
                        id="a30"
                        x3="10.87257"
                        xFract="0.31784926"
                        y3="10.68292"
                        yFract="0.83337589"
                        z3="7.02034"
                        zFract="0.36949158"/>
                  <atom elementType="C"
                        id="a31"
                        x3="12.11192"
                        xFract="0.37489717"
                        y3="11.36696"
                        yFract="0.88673793"
                        z3="7.02361"
                        zFract="0.36966368"/>
                  <atom elementType="C"
                        id="a32"
                        x3="14.5820"
                        xFract="0.4881415"
                        y3="12.74194"
                        yFract="0.99400029"
                        z3="7.01818"
                        zFract="0.36937789"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.42538"
                        xFract="0.54534482"
                        y3="0.6118"
                        yFract="0.04772659"
                        z3="7.01067"
                        zFract="0.36898263"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.42384"
                        xFract="0.49057051"
                        y3="2.01342"
                        yFract="0.15706714"
                        z3="7.00704"
                        zFract="0.36879158"/>
                  <atom elementType="C"
                        id="a35"
                        x3="12.03123"
                        xFract="0.53583638"
                        y3="7.10109"
                        yFract="0.55395689"
                        z3="6.99902"
                        zFract="0.36836947"/>
                  <atom elementType="C"
                        id="a36"
                        x3="12.07935"
                        xFract="0.48342747"
                        y3="8.52808"
                        yFract="0.66527656"
                        z3="7.00766"
                        zFract="0.36882421"/>
                  <atom elementType="C"
                        id="a37"
                        x3="13.32233"
                        xFract="0.54074051"
                        y3="9.21161"
                        yFract="0.71859881"
                        z3="7.01773"
                        zFract="0.36935421"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.33188"
                        xFract="0.48585263"
                        y3="10.63535"
                        yFract="0.82966494"
                        z3="7.02247"
                        zFract="0.36960368"/>
                  <atom elementType="C"
                        id="a39"
                        x3="14.57285"
                        xFract="0.54263398"
                        y3="11.32903"
                        yFract="0.88377901"
                        z3="7.0216"
                        zFract="0.36955789"/>
                  <atom elementType="C"
                        id="a40"
                        x3="17.05837"
                        xFract="0.65516268"
                        y3="12.7491"
                        yFract="0.99455884"
                        z3="7.01211"
                        zFract="0.36905842"/>
                  <atom elementType="C"
                        id="a41"
                        x3="10.87485"
                        xFract="0.70854537"
                        y3="0.67032"
                        yFract="0.05229174"
                        z3="7.00819"
                        zFract="0.36885211"/>
                  <atom elementType="C"
                        id="a42"
                        x3="10.85701"
                        xFract="0.6516366"
                        y3="2.09843"
                        yFract="0.16369878"
                        z3="7.00121"
                        zFract="0.36848474"/>
                  <atom elementType="C"
                        id="a43"
                        x3="12.12816"
                        xFract="0.71031918"
                        y3="2.79564"
                        yFract="0.21808822"
                        z3="7.00816"
                        zFract="0.36885053"/>
                  <atom elementType="C"
                        id="a44"
                        x3="13.27594"
                        xFract="0.70566718"
                        y3="4.90292"
                        yFract="0.38247738"
                        z3="7.01505"
                        zFract="0.36921316"/>
                  <atom elementType="C"
                        id="a45"
                        x3="13.25992"
                        xFract="0.64842501"
                        y3="6.34273"
                        yFract="0.49479714"
                        z3="7.01151"
                        zFract="0.36902684"/>
                  <atom elementType="C"
                        id="a46"
                        x3="14.51911"
                        xFract="0.70566225"
                        y3="7.05628"
                        yFract="0.55046126"
                        z3="7.01578"
                        zFract="0.36925158"/>
                  <atom elementType="C"
                        id="a47"
                        x3="14.5471"
                        xFract="0.65186257"
                        y3="8.48406"
                        yFract="0.66184255"
                        z3="7.01846"
                        zFract="0.36939263"/>
                  <atom elementType="C"
                        id="a48"
                        x3="15.79116"
                        xFract="0.70818803"
                        y3="9.19478"
                        yFract="0.7172859"
                        z3="7.02087"
                        zFract="0.36951947"/>
                  <atom elementType="C"
                        id="a49"
                        x3="15.80418"
                        xFract="0.65353497"
                        y3="10.61851"
                        yFract="0.82835125"
                        z3="7.02089"
                        zFract="0.36952053"/>
                  <atom elementType="C"
                        id="a50"
                        x3="17.04148"
                        xFract="0.70930388"
                        y3="11.33179"
                        yFract="0.88399431"
                        z3="7.01919"
                        zFract="0.36943105"/>
                  <atom elementType="C"
                        id="a51"
                        x3="19.51099"
                        xFract="0.81926487"
                        y3="12.78996"
                        yFract="0.99774633"
                        z3="7.01492"
                        zFract="0.36920632"/>
                  <atom elementType="C"
                        id="a52"
                        x3="13.34448"
                        xFract="0.87496415"
                        y3="0.68125"
                        yFract="0.0531444"
                        z3="7.01311"
                        zFract="0.36911105"/>
                  <atom elementType="C"
                        id="a53"
                        x3="13.35363"
                        xFract="0.820247"
                        y3="2.09992"
                        yFract="0.16381501"
                        z3="7.00853"
                        zFract="0.36887"/>
                  <atom elementType="C"
                        id="a54"
                        x3="14.58717"
                        xFract="0.87549938"
                        y3="2.81993"
                        yFract="0.21998308"
                        z3="7.01015"
                        zFract="0.36895526"/>
                  <atom elementType="C"
                        id="a55"
                        x3="14.55646"
                        xFract="0.81819661"
                        y3="4.23585"
                        yFract="0.33043917"
                        z3="7.01242"
                        zFract="0.36907474"/>
                  <atom elementType="C"
                        id="a56"
                        x3="15.80334"
                        xFract="0.87452029"
                        y3="4.9515"
                        yFract="0.38626712"
                        z3="7.0097"
                        zFract="0.36893158"/>
                  <atom elementType="C"
                        id="a57"
                        x3="15.78049"
                        xFract="0.81766467"
                        y3="6.36957"
                        yFract="0.49689093"
                        z3="7.01348"
                        zFract="0.36913053"/>
                  <atom elementType="C"
                        id="a58"
                        x3="17.0255"
                        xFract="0.87406445"
                        y3="7.08003"
                        yFract="0.552314"
                        z3="7.01164"
                        zFract="0.36903368"/>
                  <atom elementType="C"
                        id="a59"
                        x3="17.03013"
                        xFract="0.81893935"
                        y3="8.50133"
                        yFract="0.66318979"
                        z3="7.01843"
                        zFract="0.36939105"/>
                  <atom elementType="C"
                        id="a60"
                        x3="18.26518"
                        xFract="0.87412212"
                        y3="9.22574"
                        yFract="0.7197011"
                        z3="7.02023"
                        zFract="0.36948579"/>
                  <atom elementType="C"
                        id="a61"
                        x3="18.27479"
                        xFract="0.81952538"
                        y3="10.64212"
                        yFract="0.83019307"
                        z3="7.02257"
                        zFract="0.36960895"/>
                  <atom elementType="C"
                        id="a62"
                        x3="19.50321"
                        xFract="0.87414127"
                        y3="11.36958"
                        yFract="0.88694232"
                        z3="7.02261"
                        zFract="0.36961105"/>
                  <atom elementType="C"
                        id="a63"
                        x3="8.4074"
                        xFract="0.31746039"
                        y3="6.42309"
                        yFract="0.50106603"
                        z3="6.94633"
                        zFract="0.36559632"/>
                  <atom elementType="C"
                        id="a64"
                        x3="6.03069"
                        xFract="0.21063792"
                        y3="5.04519"
                        yFract="0.39357588"
                        z3="6.95641"
                        zFract="0.36612684"/>
                  <atom elementType="C"
                        id="a65"
                        x3="9.62714"
                        xFract="0.54036346"
                        y3="2.82102"
                        yFract="0.22006811"
                        z3="6.99942"
                        zFract="0.36839053"/>
                  <atom elementType="N"
                        id="a66"
                        x3="7.19983"
                        xFract="0.38269899"
                        y3="2.65895"
                        yFract="0.20742501"
                        z3="6.99766"
                        zFract="0.36829789"/>
                  <atom elementType="N"
                        id="a67"
                        x3="12.10224"
                        xFract="0.65510929"
                        y3="4.1662"
                        yFract="0.32500577"
                        z3="7.01732"
                        zFract="0.36933263"/>
                  <atom elementType="N"
                        id="a68"
                        x3="10.80809"
                        xFract="0.47652643"
                        y3="6.50312"
                        yFract="0.50730918"
                        z3="6.97669"
                        zFract="0.36719421"/>
                  <atom elementType="Fe"
                        id="a69"
                        x3="10.23323"
                        xFract="0.50584822"
                        y3="4.75569"
                        yFract="0.37099195"
                        z3="7.00083"
                        zFract="0.36846474"/>
                  <atom elementType="Ru"
                        id="a70"
                        x3="7.97924"
                        xFract="0.36760511"
                        y3="4.3959"
                        yFract="0.34292469"
                        z3="6.93612"
                        zFract="0.36505895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a56" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a62" order="S"/>
                  <bond atomRefs2="a12 a22" 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 a26" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a63" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a66" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a68" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a65" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a65" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a53" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a44 a67" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a51 a62" 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="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
               </bondArray>
               <formula concise="C65FeN3Ru">
                  <atomArray count="65 1 3 1" elementType="C Fe N Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">979.6306000000006</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
