<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        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:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <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">AMS</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">2021.101</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string">r94406</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2021-05-14</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:date">2024-07-13T16:38:41.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string" id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">Becke88 Perdew86</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">Becke88 Perdew86</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">DZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">DZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">DZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.3">DZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.4">DZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.5">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.6">DZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="geometry">
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.785831"
                        y3="-2.137550"
                        z3="9.750217"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.842127"
                        y3="-1.217163"
                        z3="8.176737"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.050154"
                        y3="-1.426263"
                        z3="9.936273"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.150505"
                        y3="-2.841837"
                        z3="8.844134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.109972"
                        y3="-5.768315"
                        z3="6.286757"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.936026"
                        y3="-5.608765"
                        z3="4.189817"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.392217"
                        y3="-7.102834"
                        z3="6.026774"/>
                  <atom elementType="H"
                        id="a8"
                        x3="5.505138"
                        y3="-5.303247"
                        z3="7.191663"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.219230"
                        y3="-6.949927"
                        z3="3.927732"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.341209"
                        y3="-5.042220"
                        z3="3.469840"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.925339"
                        y3="-7.732270"
                        z3="4.859464"/>
                  <atom elementType="H"
                        id="a12"
                        x3="6.003999"
                        y3="-7.665984"
                        z3="6.733727"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.839687"
                        y3="-7.407414"
                        z3="3.010804"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.146054"
                        y3="-9.182977"
                        z3="4.677881"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.043156"
                        y3="-10.040702"
                        z3="5.789841"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.463014"
                        y3="-9.744918"
                        z3="3.429859"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.261073"
                        y3="-11.411404"
                        z3="5.665015"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.766239"
                        y3="-9.628680"
                        z3="6.761652"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.677181"
                        y3="-11.118479"
                        z3="3.308304"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.572380"
                        y3="-9.097247"
                        z3="2.559662"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.581163"
                        y3="-11.956591"
                        z3="4.419867"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.174333"
                        y3="-12.055886"
                        z3="6.542072"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.938407"
                        y3="-11.545932"
                        z3="2.344658"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.584159"
                        y3="0.263503"
                        z3="5.191780"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.906765"
                        y3="0.455680"
                        z3="4.660256"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.255000"
                        y3="1.463513"
                        z3="4.932190"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.599212"
                        y3="-0.289259"
                        z3="5.078887"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.891365"
                        y3="0.358588"
                        z3="3.564991"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.924645"
                        y3="9.561681"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.608743"
                        y3="0.052821"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-9.987774"
                        y3="0.055884"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.940134"
                        y3="-0.889389"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.868387"
                        y3="1.247852"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-8.573652"
                        y3="2.480837"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-10.004924"
                        y3="2.482627"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-10.721844"
                        y3="1.252247"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-7.853925"
                        y3="3.716763"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-8.561621"
                        y3="4.941486"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-9.994665"
                        y3="4.945143"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-10.708681"
                        y3="3.725115"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-7.847454"
                        y3="6.178262"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-8.554803"
                        y3="7.414086"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-10.003448"
                        y3="7.421288"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-10.704398"
                        y3="6.186154"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-7.813758"
                        y3="8.607660"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a46"
                        x3="5.046363"
                        y3="-13.543451"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a47"
                        x3="2.892186"
                        y3="-7.398211"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a48"
                        x3="4.333230"
                        y3="-12.305399"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-10.744885"
                        y3="8.621457"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a50"
                        x3="2.879084"
                        y3="4.900302"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a51"
                        x3="0.054739"
                        y3="-4.947435"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-2.142469"
                        y3="8.591528"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.018580"
                        y3="-12.342990"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a54"
                        x3="4.294551"
                        y3="4.858782"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a55"
                        x3="2.161485"
                        y3="3.681871"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.265941"
                        y3="9.553634"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a57"
                        x3="0.740505"
                        y3="-3.727277"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a58"
                        x3="0.055566"
                        y3="-2.490213"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.808231"
                        y3="-0.919877"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-14.279586"
                        y3="7.400826"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-16.061253"
                        y3="6.222470"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-4.023967"
                        y3="9.557681"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a63"
                        x3="0.715918"
                        y3="-1.272118"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a64"
                        x3="6.442376"
                        y3="1.159351"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a65"
                        x3="0.000000"
                        y3="0.000000"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a66"
                        x3="-1.394447"
                        y3="0.046072"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-8.318308"
                        y3="9.571282"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a68"
                        x3="0.724395"
                        y3="1.220768"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a69"
                        x3="7.160297"
                        y3="-9.858347"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a70"
                        x3="6.478743"
                        y3="-11.069768"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a71"
                        x3="2.904736"
                        y3="-12.308235"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a72"
                        x3="2.196458"
                        y3="-13.548819"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a73"
                        x3="2.856324"
                        y3="7.384203"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a74"
                        x3="2.169948"
                        y3="6.155976"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a75"
                        x3="5.014107"
                        y3="1.198026"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a76"
                        x3="7.130985"
                        y3="-0.016394"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a77"
                        x3="4.299712"
                        y3="2.431596"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a78"
                        x3="-6.197476"
                        y3="-0.913670"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a79"
                        x3="8.226243"
                        y3="-2.463352"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a80"
                        x3="7.147632"
                        y3="-4.932553"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a81"
                        x3="0.739092"
                        y3="-6.177721"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a82"
                        x3="2.714051"
                        y3="9.527158"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a83"
                        x3="6.470444"
                        y3="-6.164732"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a84"
                        x3="2.870033"
                        y3="2.436381"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a85"
                        x3="2.153838"
                        y3="1.212018"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a86"
                        x3="6.476038"
                        y3="-8.618315"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a87"
                        x3="-14.810440"
                        y3="8.354975"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a88"
                        x3="2.188339"
                        y3="-8.627487"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a89"
                        x3="4.976804"
                        y3="3.674982"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a90"
                        x3="5.026891"
                        y3="-6.166774"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a91"
                        x3="-8.104099"
                        y3="-0.910661"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a92"
                        x3="6.444364"
                        y3="-1.267667"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a93"
                        x3="7.164575"
                        y3="-12.330519"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a94"
                        x3="8.249301"
                        y3="-7.391086"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a95"
                        x3="-12.932579"
                        y3="0.073616"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a96"
                        x3="2.165316"
                        y3="8.584194"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a97"
                        x3="6.479991"
                        y3="-13.511068"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a98"
                        x3="-14.333305"
                        y3="0.101266"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a99"
                        x3="5.033804"
                        y3="-8.621571"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a100"
                        x3="-10.499606"
                        y3="-0.904190"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a101"
                        x3="4.323929"
                        y3="-7.394903"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a102"
                        x3="-12.177707"
                        y3="1.253301"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a103"
                        x3="-12.864160"
                        y3="2.502783"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a104"
                        x3="-12.668114"
                        y3="9.569400"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a105"
                        x3="8.239534"
                        y3="-4.924159"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a106"
                        x3="-14.300210"
                        y3="2.526124"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a107"
                        x3="-15.013781"
                        y3="1.304077"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a108"
                        x3="-14.969338"
                        y3="6.225817"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a109"
                        x3="2.886208"
                        y3="-4.945276"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a110"
                        x3="2.182420"
                        y3="-6.172941"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a111"
                        x3="8.252232"
                        y3="-9.857325"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a112"
                        x3="-12.126027"
                        y3="8.621856"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a113"
                        x3="0.073460"
                        y3="-12.344289"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a114"
                        x3="-12.142236"
                        y3="3.727170"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a115"
                        x3="-10.233507"
                        y3="9.581611"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a116"
                        x3="-12.844666"
                        y3="4.956495"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a117"
                        x3="-12.440916"
                        y3="-0.897274"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a118"
                        x3="-14.885684"
                        y3="-0.839960"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a119"
                        x3="0.762629"
                        y3="-13.522073"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a120"
                        x3="-1.631064"
                        y3="9.551132"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a121"
                        x3="-14.282668"
                        y3="4.967676"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a122"
                        x3="4.318459"
                        y3="-14.747667"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a123"
                        x3="-4.310136"
                        y3="0.044798"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a124"
                        x3="-5.687868"
                        y3="0.046976"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a125"
                        x3="5.005772"
                        y3="-1.257462"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a126"
                        x3="4.294926"
                        y3="-0.027305"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a127"
                        x3="2.861196"
                        y3="-0.025096"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a128"
                        x3="-3.570356"
                        y3="1.238560"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a129"
                        x3="2.154625"
                        y3="-1.255323"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a130"
                        x3="2.928985"
                        y3="-14.750298"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a131"
                        x3="-4.276368"
                        y3="2.472019"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a132"
                        x3="-5.707777"
                        y3="2.475476"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a133"
                        x3="-14.975243"
                        y3="3.763337"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a134"
                        x3="0.754288"
                        y3="-11.081152"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a135"
                        x3="-6.420811"
                        y3="1.245552"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a136"
                        x3="-3.559604"
                        y3="3.707735"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a137"
                        x3="0.067482"
                        y3="-9.872820"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a138"
                        x3="-16.067314"
                        y3="3.771049"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a139"
                        x3="-4.269609"
                        y3="4.930066"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a140"
                        x3="-5.704020"
                        y3="4.934290"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a141"
                        x3="-16.105153"
                        y3="1.326996"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a142"
                        x3="-1.037241"
                        y3="-4.946383"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a143"
                        x3="-6.420105"
                        y3="3.713595"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a144"
                        x3="-3.550559"
                        y3="6.166273"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a145"
                        x3="8.222539"
                        y3="-0.010272"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a146"
                        x3="-1.031597"
                        y3="-2.534193"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a147"
                        x3="-4.257036"
                        y3="7.398230"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a148"
                        x3="-5.704010"
                        y3="7.402363"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a149"
                        x3="0.746281"
                        y3="-8.630492"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a150"
                        x3="0.058845"
                        y3="-7.409340"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a151"
                        x3="-6.416535"
                        y3="6.173084"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a152"
                        x3="-3.519263"
                        y3="8.594678"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a153"
                        x3="-1.033068"
                        y3="-7.410885"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a154"
                        x3="-1.024427"
                        y3="-9.875510"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a155"
                        x3="7.134454"
                        y3="-2.474278"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a156"
                        x3="6.456840"
                        y3="-3.712311"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a157"
                        x3="8.256608"
                        y3="-12.325603"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a158"
                        x3="7.157343"
                        y3="-7.394182"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a159"
                        x3="-6.435887"
                        y3="8.601935"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a160"
                        x3="5.039163"
                        y3="-11.077026"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a161"
                        x3="0.013285"
                        y3="2.458745"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a162"
                        x3="-1.411629"
                        y3="2.470846"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a163"
                        x3="4.329776"
                        y3="-9.848794"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a164"
                        x3="-2.119134"
                        y3="1.235637"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a165"
                        x3="0.728691"
                        y3="3.690501"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a166"
                        x3="4.316271"
                        y3="-4.942270"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a167"
                        x3="0.022116"
                        y3="4.919709"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a168"
                        x3="-1.407863"
                        y3="4.924729"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a169"
                        x3="-2.124013"
                        y3="3.704697"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a170"
                        x3="0.742488"
                        y3="6.155832"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a171"
                        x3="0.041895"
                        y3="7.397689"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a172"
                        x3="-1.409807"
                        y3="7.394071"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a173"
                        x3="-2.119864"
                        y3="6.164809"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a174"
                        x3="0.773913"
                        y3="8.592579"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a175"
                        x3="-12.131103"
                        y3="6.184914"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a176"
                        x3="-12.848787"
                        y3="7.416794"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a177"
                        x3="2.898047"
                        y3="-9.851884"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a178"
                        x3="2.193889"
                        y3="-11.082512"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a179"
                        x3="5.014758"
                        y3="-3.710697"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a180"
                        x3="4.302790"
                        y3="-2.485777"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a181"
                        x3="2.870171"
                        y3="-2.485001"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a182"
                        x3="2.177432"
                        y3="-3.717735"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a183"
                        x3="6.063254"
                        y3="3.711039"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a184"
                        x3="4.873851"
                        y3="5.778471"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a185"
                        x3="7.008230"
                        y3="2.087799"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a186"
                        x3="3.943353"
                        y3="7.411155"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a187"
                        x3="7.024465"
                        y3="-14.458024"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a188"
                        x3="4.860981"
                        y3="-15.695577"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a189"
                        x3="0.221593"
                        y3="-14.470909"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a190"
                        x3="2.390071"
                        y3="-15.700251"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a191"
                        x3="-8.586310"
                        y3="4.704036"
                        z3="4.698416"/>
                  <atom elementType="C"
                        id="a192"
                        x3="-9.501510"
                        y3="4.423499"
                        z3="5.731101"/>
                  <atom elementType="C"
                        id="a193"
                        x3="-10.868855"
                        y3="4.628516"
                        z3="5.555850"/>
                  <atom elementType="C"
                        id="a194"
                        x3="-11.352761"
                        y3="5.115592"
                        z3="4.339101"/>
                  <atom elementType="C"
                        id="a195"
                        x3="-10.456102"
                        y3="5.393609"
                        z3="3.306847"/>
                  <atom elementType="C"
                        id="a196"
                        x3="-9.086747"
                        y3="5.190361"
                        z3="3.478645"/>
                  <atom elementType="H"
                        id="a197"
                        x3="-9.139063"
                        y3="4.019857"
                        z3="6.678081"/>
                  <atom elementType="H"
                        id="a198"
                        x3="-11.558832"
                        y3="4.403535"
                        z3="6.371970"/>
                  <atom elementType="H"
                        id="a199"
                        x3="-12.421938"
                        y3="5.279249"
                        z3="4.194943"/>
                  <atom elementType="H"
                        id="a200"
                        x3="-10.831490"
                        y3="5.794068"
                        z3="2.368887"/>
                  <atom elementType="H"
                        id="a201"
                        x3="-8.397054"
                        y3="5.443983"
                        z3="2.672914"/>
                  <atom elementType="H"
                        id="a202"
                        x3="-6.683758"
                        y3="3.781311"
                        z3="2.929911"/>
                  <atom elementType="C"
                        id="a203"
                        x3="-7.139274"
                        y3="4.501860"
                        z3="4.923541"/>
                  <atom elementType="C"
                        id="a204"
                        x3="-6.581081"
                        y3="4.776153"
                        z3="6.185372"/>
                  <atom elementType="C"
                        id="a205"
                        x3="-5.236645"
                        y3="4.543641"
                        z3="6.444409"/>
                  <atom elementType="C"
                        id="a206"
                        x3="-4.382298"
                        y3="4.033330"
                        z3="5.451705"/>
                  <atom elementType="C"
                        id="a207"
                        x3="-4.929684"
                        y3="3.796150"
                        z3="4.175609"/>
                  <atom elementType="C"
                        id="a208"
                        x3="-6.281618"
                        y3="4.022253"
                        z3="3.916643"/>
                  <atom elementType="H"
                        id="a209"
                        x3="-7.206435"
                        y3="5.206691"
                        z3="6.969418"/>
                  <atom elementType="H"
                        id="a210"
                        x3="-4.830945"
                        y3="4.791945"
                        z3="7.426670"/>
                  <atom elementType="H"
                        id="a211"
                        x3="-3.400397"
                        y3="2.928474"
                        z3="7.719395"/>
                  <atom elementType="H"
                        id="a212"
                        x3="-4.300843"
                        y3="3.393341"
                        z3="3.378651"/>
                  <atom elementType="C"
                        id="a213"
                        x3="-2.968379"
                        y3="3.744231"
                        z3="5.768512"/>
                  <atom elementType="C"
                        id="a214"
                        x3="-1.949359"
                        y3="4.003516"
                        z3="4.841550"/>
                  <atom elementType="C"
                        id="a215"
                        x3="-0.612258"
                        y3="3.718088"
                        z3="5.117326"/>
                  <atom elementType="C"
                        id="a216"
                        x3="-0.289180"
                        y3="3.141615"
                        z3="6.363073"/>
                  <atom elementType="C"
                        id="a217"
                        x3="-1.293939"
                        y3="2.846767"
                        z3="7.310188"/>
                  <atom elementType="C"
                        id="a218"
                        x3="-2.613907"
                        y3="3.171581"
                        z3="7.003234"/>
                  <atom elementType="H"
                        id="a219"
                        x3="-2.212017"
                        y3="4.460862"
                        z3="3.887219"/>
                  <atom elementType="C"
                        id="a220"
                        x3="0.465747"
                        y3="3.939831"
                        z3="4.075794"/>
                  <atom elementType="N"
                        id="a221"
                        x3="-0.513472"
                        y3="0.128367"
                        z3="5.627805"/>
                  <atom elementType="C"
                        id="a222"
                        x3="-0.909727"
                        y3="2.200350"
                        z3="8.629063"/>
                  <atom elementType="C"
                        id="a223"
                        x3="0.589686"
                        y3="2.674695"
                        z3="3.212642"/>
                  <atom elementType="H"
                        id="a224"
                        x3="1.426461"
                        y3="4.067280"
                        z3="4.596141"/>
                  <atom elementType="C"
                        id="a225"
                        x3="0.242330"
                        y3="5.202286"
                        z3="3.238109"/>
                  <atom elementType="H"
                        id="a226"
                        x3="0.074983"
                        y3="1.724814"
                        z3="8.480424"/>
                  <atom elementType="C"
                        id="a227"
                        x3="-1.872833"
                        y3="1.094544"
                        z3="9.071326"/>
                  <atom elementType="C"
                        id="a228"
                        x3="-0.723140"
                        y3="3.277537"
                        z3="9.711567"/>
                  <atom elementType="H"
                        id="a229"
                        x3="0.007003"
                        y3="4.033875"
                        z3="9.387095"/>
                  <atom elementType="H"
                        id="a230"
                        x3="-0.365364"
                        y3="2.826638"
                        z3="10.650586"/>
                  <atom elementType="H"
                        id="a231"
                        x3="-1.677757"
                        y3="3.791284"
                        z3="9.910258"/>
                  <atom elementType="H"
                        id="a232"
                        x3="-2.865996"
                        y3="1.490792"
                        z3="9.334772"/>
                  <atom elementType="H"
                        id="a233"
                        x3="-1.470712"
                        y3="0.585363"
                        z3="9.961105"/>
                  <atom elementType="H"
                        id="a234"
                        x3="-1.994049"
                        y3="0.346887"
                        z3="8.272578"/>
                  <atom elementType="H"
                        id="a235"
                        x3="1.111646"
                        y3="5.383854"
                        z3="2.589556"/>
                  <atom elementType="H"
                        id="a236"
                        x3="0.101514"
                        y3="6.081305"
                        z3="3.885491"/>
                  <atom elementType="H"
                        id="a237"
                        x3="-0.639666"
                        y3="5.112506"
                        z3="2.586882"/>
                  <atom elementType="H"
                        id="a238"
                        x3="1.419026"
                        y3="2.768520"
                        z3="2.496440"/>
                  <atom elementType="H"
                        id="a239"
                        x3="-0.342753"
                        y3="2.493631"
                        z3="2.654393"/>
                  <atom elementType="H"
                        id="a240"
                        x3="0.782766"
                        y3="1.795297"
                        z3="3.841790"/>
                  <atom elementType="N"
                        id="a241"
                        x3="1.007756"
                        y3="2.631579"
                        z3="6.599233"/>
                  <atom elementType="C"
                        id="a242"
                        x3="2.078235"
                        y3="3.292945"
                        z3="6.982128"/>
                  <atom elementType="C"
                        id="a243"
                        x3="3.353846"
                        y3="2.726182"
                        z3="7.185025"/>
                  <atom elementType="C"
                        id="a244"
                        x3="3.741724"
                        y3="1.391343"
                        z3="7.019111"/>
                  <atom elementType="N"
                        id="a245"
                        x3="2.944413"
                        y3="0.383058"
                        z3="6.673903"/>
                  <atom elementType="Cu"
                        id="a246"
                        x3="1.125006"
                        y3="0.665726"
                        z3="6.263653"/>
                  <atom elementType="C"
                        id="a247"
                        x3="2.058338"
                        y3="4.814706"
                        z3="7.202698"/>
                  <atom elementType="F"
                        id="a248"
                        x3="0.817205"
                        y3="5.344220"
                        z3="7.293658"/>
                  <atom elementType="C"
                        id="a249"
                        x3="5.230933"
                        y3="1.094288"
                        z3="7.239241"/>
                  <atom elementType="H"
                        id="a250"
                        x3="5.755254"
                        y3="-13.028765"
                        z3="4.312878"/>
                  <atom elementType="F"
                        id="a251"
                        x3="2.697206"
                        y3="5.455088"
                        z3="6.170830"/>
                  <atom elementType="F"
                        id="a252"
                        x3="2.722352"
                        y3="5.159600"
                        z3="8.347944"/>
                  <atom elementType="H"
                        id="a253"
                        x3="4.130590"
                        y3="3.417709"
                        z3="7.493164"/>
                  <atom elementType="F"
                        id="a254"
                        x3="5.824137"
                        y3="0.665477"
                        z3="6.087676"/>
                  <atom elementType="F"
                        id="a255"
                        x3="5.419386"
                        y3="0.122429"
                        z3="8.177150"/>
                  <atom elementType="F"
                        id="a256"
                        x3="5.940488"
                        y3="2.180909"
                        z3="7.659644"/>
                  <atom elementType="C"
                        id="a257"
                        x3="3.399370"
                        y3="-0.943274"
                        z3="6.395429"/>
                  <atom elementType="C"
                        id="a258"
                        x3="3.733005"
                        y3="-1.271762"
                        z3="5.069764"/>
                  <atom elementType="C"
                        id="a259"
                        x3="3.358796"
                        y3="-1.928032"
                        z3="7.401120"/>
                  <atom elementType="C"
                        id="a260"
                        x3="4.030600"
                        y3="-2.596407"
                        z3="4.755664"/>
                  <atom elementType="C"
                        id="a261"
                        x3="3.672713"
                        y3="-0.224286"
                        z3="3.983865"/>
                  <atom elementType="C"
                        id="a262"
                        x3="3.666163"
                        y3="-3.242678"
                        z3="7.046946"/>
                  <atom elementType="C"
                        id="a263"
                        x3="2.913141"
                        y3="-1.551835"
                        z3="8.801984"/>
                  <atom elementType="C"
                        id="a264"
                        x3="4.007906"
                        y3="-3.600799"
                        z3="5.729902"/>
                  <atom elementType="H"
                        id="a265"
                        x3="4.308052"
                        y3="-2.853270"
                        z3="3.731654"/>
                  <atom elementType="C"
                        id="a266"
                        x3="4.948841"
                        y3="-0.204371"
                        z3="3.139803"/>
                  <atom elementType="H"
                        id="a267"
                        x3="3.578701"
                        y3="0.762248"
                        z3="4.462822"/>
                  <atom elementType="C"
                        id="a268"
                        x3="2.394784"
                        y3="-0.459254"
                        z3="3.163205"/>
                  <atom elementType="H"
                        id="a269"
                        x3="3.612562"
                        y3="-4.022699"
                        z3="7.807443"/>
                  <atom elementType="H"
                        id="a270"
                        x3="3.095179"
                        y3="-0.472539"
                        z3="8.920946"/>
                  <atom elementType="C"
                        id="a271"
                        x3="3.703905"
                        y3="-2.273491"
                        z3="9.898995"/>
                  <atom elementType="C"
                        id="a272"
                        x3="1.397456"
                        y3="-1.773152"
                        z3="8.950323"/>
                  <atom elementType="C"
                        id="a273"
                        x3="4.349069"
                        y3="-4.998419"
                        z3="5.390631"/>
                  <atom elementType="H"
                        id="a274"
                        x3="4.945128"
                        y3="0.660424"
                        z3="2.464377"/>
                  <atom elementType="H"
                        id="a275"
                        x3="5.042764"
                        y3="-1.111805"
                        z3="2.526735"/>
                  <atom elementType="H"
                        id="a276"
                        x3="5.836867"
                        y3="-0.138432"
                        z3="3.783064"/>
                  <atom elementType="H"
                        id="a277"
                        x3="2.226653"
                        y3="0.356435"
                        z3="2.449792"/>
                  <atom elementType="H"
                        id="a278"
                        x3="1.516970"
                        y3="-0.517758"
                        z3="3.826510"/>
                  <atom elementType="H"
                        id="a279"
                        x3="2.455939"
                        y3="-1.408591"
                        z3="2.608992"/>
                  <atom elementType="H"
                        id="a280"
                        x3="3.490587"
                        y3="-3.353851"
                        z3="9.913593"/>
                  <atom elementType="H"
                        id="a281"
                        x3="3.433518"
                        y3="-1.868607"
                        z3="10.886559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a271 a1" order="S"/>
                  <bond atomRefs2="a272 a2" order="S"/>
                  <bond atomRefs2="a272 a3" order="S"/>
                  <bond atomRefs2="a272 a4" order="S"/>
                  <bond atomRefs2="a7 a5" order="S"/>
                  <bond atomRefs2="a8 a5" order="S"/>
                  <bond atomRefs2="a273 a5" order="S"/>
                  <bond atomRefs2="a9 a6" order="S"/>
                  <bond atomRefs2="a10 a6" order="S"/>
                  <bond atomRefs2="a273 a6" order="S"/>
                  <bond atomRefs2="a11 a7" order="S"/>
                  <bond atomRefs2="a12 a7" order="S"/>
                  <bond atomRefs2="a11 a9" order="S"/>
                  <bond atomRefs2="a13 a9" order="S"/>
                  <bond atomRefs2="a14 a11" order="S"/>
                  <bond atomRefs2="a15 a14" order="S"/>
                  <bond atomRefs2="a16 a14" order="S"/>
                  <bond atomRefs2="a17 a15" order="S"/>
                  <bond atomRefs2="a18 a15" order="S"/>
                  <bond atomRefs2="a19 a16" order="S"/>
                  <bond atomRefs2="a20 a16" order="S"/>
                  <bond atomRefs2="a21 a17" order="S"/>
                  <bond atomRefs2="a22 a17" order="S"/>
                  <bond atomRefs2="a21 a19" order="S"/>
                  <bond atomRefs2="a23 a19" order="S"/>
                  <bond atomRefs2="a250 a21" order="S"/>
                  <bond atomRefs2="a25 a24" order="S"/>
                  <bond atomRefs2="a221 a24" order="S"/>
                  <bond atomRefs2="a26 a25" order="S"/>
                  <bond atomRefs2="a27 a25" order="S"/>
                  <bond atomRefs2="a28 a25" order="S"/>
                  <bond atomRefs2="a159 a29" order="S"/>
                  <bond atomRefs2="a31 a30" order="S"/>
                  <bond atomRefs2="a33 a30" order="S"/>
                  <bond atomRefs2="a91 a30" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a100 a31" order="S"/>
                  <bond atomRefs2="a66 a32" order="S"/>
                  <bond atomRefs2="a34 a33" order="S"/>
                  <bond atomRefs2="a135 a33" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a37 a34" order="S"/>
                  <bond atomRefs2="a36 a35" order="S"/>
                  <bond atomRefs2="a40 a35" order="S"/>
                  <bond atomRefs2="a102 a36" order="S"/>
                  <bond atomRefs2="a38 a37" order="S"/>
                  <bond atomRefs2="a143 a37" order="S"/>
                  <bond atomRefs2="a39 a38" order="S"/>
                  <bond atomRefs2="a41 a38" order="S"/>
                  <bond atomRefs2="a40 a39" order="S"/>
                  <bond atomRefs2="a44 a39" order="S"/>
                  <bond atomRefs2="a114 a40" order="S"/>
                  <bond atomRefs2="a42 a41" order="S"/>
                  <bond atomRefs2="a151 a41" order="S"/>
                  <bond atomRefs2="a43 a42" order="S"/>
                  <bond atomRefs2="a45 a42" order="S"/>
                  <bond atomRefs2="a44 a43" order="S"/>
                  <bond atomRefs2="a49 a43" order="S"/>
                  <bond atomRefs2="a175 a44" order="S"/>
                  <bond atomRefs2="a67 a45" order="S"/>
                  <bond atomRefs2="a159 a45" order="S"/>
                  <bond atomRefs2="a48 a46" order="S"/>
                  <bond atomRefs2="a97 a46" order="S"/>
                  <bond atomRefs2="a122 a46" order="S"/>
                  <bond atomRefs2="a88 a47" order="S"/>
                  <bond atomRefs2="a101 a47" order="S"/>
                  <bond atomRefs2="a110 a47" order="S"/>
                  <bond atomRefs2="a71 a48" order="S"/>
                  <bond atomRefs2="a160 a48" order="S"/>
                  <bond atomRefs2="a112 a49" order="S"/>
                  <bond atomRefs2="a115 a49" order="S"/>
                  <bond atomRefs2="a54 a50" order="S"/>
                  <bond atomRefs2="a55 a50" order="S"/>
                  <bond atomRefs2="a74 a50" order="S"/>
                  <bond atomRefs2="a57 a51" order="S"/>
                  <bond atomRefs2="a81 a51" order="S"/>
                  <bond atomRefs2="a142 a51" order="S"/>
                  <bond atomRefs2="a120 a52" order="S"/>
                  <bond atomRefs2="a152 a52" order="S"/>
                  <bond atomRefs2="a172 a52" order="S"/>
                  <bond atomRefs2="a113 a53" order="S"/>
                  <bond atomRefs2="a89 a54" order="S"/>
                  <bond atomRefs2="a184 a54" order="S"/>
                  <bond atomRefs2="a84 a55" order="S"/>
                  <bond atomRefs2="a165 a55" order="S"/>
                  <bond atomRefs2="a174 a56" order="S"/>
                  <bond atomRefs2="a58 a57" order="S"/>
                  <bond atomRefs2="a182 a57" order="S"/>
                  <bond atomRefs2="a63 a58" order="S"/>
                  <bond atomRefs2="a146 a58" order="S"/>
                  <bond atomRefs2="a123 a59" order="S"/>
                  <bond atomRefs2="a87 a60" order="S"/>
                  <bond atomRefs2="a108 a60" order="S"/>
                  <bond atomRefs2="a176 a60" order="S"/>
                  <bond atomRefs2="a108 a61" order="S"/>
                  <bond atomRefs2="a152 a62" order="S"/>
                  <bond atomRefs2="a65 a63" order="S"/>
                  <bond atomRefs2="a129 a63" order="S"/>
                  <bond atomRefs2="a75 a64" order="S"/>
                  <bond atomRefs2="a76 a64" order="S"/>
                  <bond atomRefs2="a185 a64" order="S"/>
                  <bond atomRefs2="a66 a65" order="S"/>
                  <bond atomRefs2="a68 a65" order="S"/>
                  <bond atomRefs2="a164 a66" order="S"/>
                  <bond atomRefs2="a85 a68" order="S"/>
                  <bond atomRefs2="a161 a68" order="S"/>
                  <bond atomRefs2="a70 a69" order="S"/>
                  <bond atomRefs2="a86 a69" order="S"/>
                  <bond atomRefs2="a111 a69" order="S"/>
                  <bond atomRefs2="a93 a70" order="S"/>
                  <bond atomRefs2="a160 a70" order="S"/>
                  <bond atomRefs2="a72 a71" order="S"/>
                  <bond atomRefs2="a178 a71" order="S"/>
                  <bond atomRefs2="a119 a72" order="S"/>
                  <bond atomRefs2="a130 a72" order="S"/>
                  <bond atomRefs2="a74 a73" order="S"/>
                  <bond atomRefs2="a96 a73" order="S"/>
                  <bond atomRefs2="a186 a73" order="S"/>
                  <bond atomRefs2="a170 a74" order="S"/>
                  <bond atomRefs2="a77 a75" order="S"/>
                  <bond atomRefs2="a126 a75" order="S"/>
                  <bond atomRefs2="a92 a76" order="S"/>
                  <bond atomRefs2="a145 a76" order="S"/>
                  <bond atomRefs2="a84 a77" order="S"/>
                  <bond atomRefs2="a89 a77" order="S"/>
                  <bond atomRefs2="a124 a78" order="S"/>
                  <bond atomRefs2="a155 a79" order="S"/>
                  <bond atomRefs2="a83 a80" order="S"/>
                  <bond atomRefs2="a105 a80" order="S"/>
                  <bond atomRefs2="a156 a80" order="S"/>
                  <bond atomRefs2="a110 a81" order="S"/>
                  <bond atomRefs2="a150 a81" order="S"/>
                  <bond atomRefs2="a96 a82" order="S"/>
                  <bond atomRefs2="a90 a83" order="S"/>
                  <bond atomRefs2="a158 a83" order="S"/>
                  <bond atomRefs2="a85 a84" order="S"/>
                  <bond atomRefs2="a127 a85" order="S"/>
                  <bond atomRefs2="a99 a86" order="S"/>
                  <bond atomRefs2="a158 a86" order="S"/>
                  <bond atomRefs2="a149 a88" order="S"/>
                  <bond atomRefs2="a177 a88" order="S"/>
                  <bond atomRefs2="a183 a89" order="S"/>
                  <bond atomRefs2="a101 a90" order="S"/>
                  <bond atomRefs2="a166 a90" order="S"/>
                  <bond atomRefs2="a125 a92" order="S"/>
                  <bond atomRefs2="a155 a92" order="S"/>
                  <bond atomRefs2="a97 a93" order="S"/>
                  <bond atomRefs2="a157 a93" order="S"/>
                  <bond atomRefs2="a158 a94" order="S"/>
                  <bond atomRefs2="a98 a95" order="S"/>
                  <bond atomRefs2="a102 a95" order="S"/>
                  <bond atomRefs2="a117 a95" order="S"/>
                  <bond atomRefs2="a174 a96" order="S"/>
                  <bond atomRefs2="a187 a97" order="S"/>
                  <bond atomRefs2="a107 a98" order="S"/>
                  <bond atomRefs2="a118 a98" order="S"/>
                  <bond atomRefs2="a101 a99" order="S"/>
                  <bond atomRefs2="a163 a99" order="S"/>
                  <bond atomRefs2="a103 a102" order="S"/>
                  <bond atomRefs2="a106 a103" order="S"/>
                  <bond atomRefs2="a114 a103" order="S"/>
                  <bond atomRefs2="a112 a104" order="S"/>
                  <bond atomRefs2="a107 a106" order="S"/>
                  <bond atomRefs2="a133 a106" order="S"/>
                  <bond atomRefs2="a141 a107" order="S"/>
                  <bond atomRefs2="a121 a108" order="S"/>
                  <bond atomRefs2="a110 a109" order="S"/>
                  <bond atomRefs2="a166 a109" order="S"/>
                  <bond atomRefs2="a182 a109" order="S"/>
                  <bond atomRefs2="a176 a112" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
                  <bond atomRefs2="a134 a113" order="S"/>
                  <bond atomRefs2="a116 a114" order="S"/>
                  <bond atomRefs2="a121 a116" order="S"/>
                  <bond atomRefs2="a175 a116" order="S"/>
                  <bond atomRefs2="a189 a119" order="S"/>
                  <bond atomRefs2="a133 a121" order="S"/>
                  <bond atomRefs2="a130 a122" order="S"/>
                  <bond atomRefs2="a188 a122" order="S"/>
                  <bond atomRefs2="a124 a123" order="S"/>
                  <bond atomRefs2="a128 a123" order="S"/>
                  <bond atomRefs2="a135 a124" order="S"/>
                  <bond atomRefs2="a126 a125" order="S"/>
                  <bond atomRefs2="a180 a125" order="S"/>
                  <bond atomRefs2="a127 a126" order="S"/>
                  <bond atomRefs2="a129 a127" order="S"/>
                  <bond atomRefs2="a131 a128" order="S"/>
                  <bond atomRefs2="a164 a128" order="S"/>
                  <bond atomRefs2="a181 a129" order="S"/>
                  <bond atomRefs2="a190 a130" order="S"/>
                  <bond atomRefs2="a132 a131" order="S"/>
                  <bond atomRefs2="a136 a131" order="S"/>
                  <bond atomRefs2="a135 a132" order="S"/>
                  <bond atomRefs2="a143 a132" order="S"/>
                  <bond atomRefs2="a138 a133" order="S"/>
                  <bond atomRefs2="a137 a134" order="S"/>
                  <bond atomRefs2="a178 a134" order="S"/>
                  <bond atomRefs2="a139 a136" order="S"/>
                  <bond atomRefs2="a169 a136" order="S"/>
                  <bond atomRefs2="a149 a137" order="S"/>
                  <bond atomRefs2="a154 a137" order="S"/>
                  <bond atomRefs2="a140 a139" order="S"/>
                  <bond atomRefs2="a144 a139" order="S"/>
                  <bond atomRefs2="a143 a140" order="S"/>
                  <bond atomRefs2="a151 a140" order="S"/>
                  <bond atomRefs2="a147 a144" order="S"/>
                  <bond atomRefs2="a173 a144" order="S"/>
                  <bond atomRefs2="a148 a147" order="S"/>
                  <bond atomRefs2="a152 a147" order="S"/>
                  <bond atomRefs2="a151 a148" order="S"/>
                  <bond atomRefs2="a159 a148" order="S"/>
                  <bond atomRefs2="a150 a149" order="S"/>
                  <bond atomRefs2="a153 a150" order="S"/>
                  <bond atomRefs2="a156 a155" order="S"/>
                  <bond atomRefs2="a179 a156" order="S"/>
                  <bond atomRefs2="a163 a160" order="S"/>
                  <bond atomRefs2="a162 a161" order="S"/>
                  <bond atomRefs2="a165 a161" order="S"/>
                  <bond atomRefs2="a164 a162" order="S"/>
                  <bond atomRefs2="a169 a162" order="S"/>
                  <bond atomRefs2="a177 a163" order="S"/>
                  <bond atomRefs2="a167 a165" order="S"/>
                  <bond atomRefs2="a179 a166" order="S"/>
                  <bond atomRefs2="a168 a167" order="S"/>
                  <bond atomRefs2="a170 a167" order="S"/>
                  <bond atomRefs2="a169 a168" order="S"/>
                  <bond atomRefs2="a173 a168" order="S"/>
                  <bond atomRefs2="a171 a170" order="S"/>
                  <bond atomRefs2="a172 a171" order="S"/>
                  <bond atomRefs2="a174 a171" order="S"/>
                  <bond atomRefs2="a173 a172" order="S"/>
                  <bond atomRefs2="a176 a175" order="S"/>
                  <bond atomRefs2="a178 a177" order="S"/>
                  <bond atomRefs2="a180 a179" order="S"/>
                  <bond atomRefs2="a181 a180" order="S"/>
                  <bond atomRefs2="a182 a181" order="S"/>
                  <bond atomRefs2="a192 a191" order="S"/>
                  <bond atomRefs2="a196 a191" order="S"/>
                  <bond atomRefs2="a203 a191" order="S"/>
                  <bond atomRefs2="a193 a192" order="S"/>
                  <bond atomRefs2="a197 a192" order="S"/>
                  <bond atomRefs2="a194 a193" order="S"/>
                  <bond atomRefs2="a198 a193" order="S"/>
                  <bond atomRefs2="a195 a194" order="S"/>
                  <bond atomRefs2="a199 a194" order="S"/>
                  <bond atomRefs2="a196 a195" order="S"/>
                  <bond atomRefs2="a200 a195" order="S"/>
                  <bond atomRefs2="a201 a196" order="S"/>
                  <bond atomRefs2="a208 a202" order="S"/>
                  <bond atomRefs2="a204 a203" order="S"/>
                  <bond atomRefs2="a208 a203" order="S"/>
                  <bond atomRefs2="a205 a204" order="S"/>
                  <bond atomRefs2="a209 a204" order="S"/>
                  <bond atomRefs2="a206 a205" order="S"/>
                  <bond atomRefs2="a210 a205" order="S"/>
                  <bond atomRefs2="a207 a206" order="S"/>
                  <bond atomRefs2="a213 a206" order="S"/>
                  <bond atomRefs2="a208 a207" order="S"/>
                  <bond atomRefs2="a212 a207" order="S"/>
                  <bond atomRefs2="a218 a211" order="S"/>
                  <bond atomRefs2="a214 a213" order="S"/>
                  <bond atomRefs2="a218 a213" order="S"/>
                  <bond atomRefs2="a215 a214" order="S"/>
                  <bond atomRefs2="a219 a214" order="S"/>
                  <bond atomRefs2="a216 a215" order="S"/>
                  <bond atomRefs2="a220 a215" order="S"/>
                  <bond atomRefs2="a217 a216" order="S"/>
                  <bond atomRefs2="a241 a216" order="S"/>
                  <bond atomRefs2="a218 a217" order="S"/>
                  <bond atomRefs2="a222 a217" order="S"/>
                  <bond atomRefs2="a223 a220" order="S"/>
                  <bond atomRefs2="a224 a220" order="S"/>
                  <bond atomRefs2="a225 a220" order="S"/>
                  <bond atomRefs2="a246 a221" order="S"/>
                  <bond atomRefs2="a226 a222" order="S"/>
                  <bond atomRefs2="a227 a222" order="S"/>
                  <bond atomRefs2="a228 a222" order="S"/>
                  <bond atomRefs2="a238 a223" order="S"/>
                  <bond atomRefs2="a239 a223" order="S"/>
                  <bond atomRefs2="a240 a223" order="S"/>
                  <bond atomRefs2="a235 a225" order="S"/>
                  <bond atomRefs2="a236 a225" order="S"/>
                  <bond atomRefs2="a237 a225" order="S"/>
                  <bond atomRefs2="a232 a227" order="S"/>
                  <bond atomRefs2="a233 a227" order="S"/>
                  <bond atomRefs2="a234 a227" order="S"/>
                  <bond atomRefs2="a229 a228" order="S"/>
                  <bond atomRefs2="a230 a228" order="S"/>
                  <bond atomRefs2="a231 a228" order="S"/>
                  <bond atomRefs2="a242 a241" order="S"/>
                  <bond atomRefs2="a246 a241" order="S"/>
                  <bond atomRefs2="a243 a242" order="S"/>
                  <bond atomRefs2="a247 a242" order="S"/>
                  <bond atomRefs2="a244 a243" order="S"/>
                  <bond atomRefs2="a253 a243" order="S"/>
                  <bond atomRefs2="a245 a244" order="S"/>
                  <bond atomRefs2="a249 a244" order="S"/>
                  <bond atomRefs2="a246 a245" order="S"/>
                  <bond atomRefs2="a257 a245" order="S"/>
                  <bond atomRefs2="a248 a247" order="S"/>
                  <bond atomRefs2="a251 a247" order="S"/>
                  <bond atomRefs2="a252 a247" order="S"/>
                  <bond atomRefs2="a254 a249" order="S"/>
                  <bond atomRefs2="a255 a249" order="S"/>
                  <bond atomRefs2="a256 a249" order="S"/>
                  <bond atomRefs2="a258 a257" order="S"/>
                  <bond atomRefs2="a259 a257" order="S"/>
                  <bond atomRefs2="a260 a258" order="S"/>
                  <bond atomRefs2="a261 a258" order="S"/>
                  <bond atomRefs2="a262 a259" order="S"/>
                  <bond atomRefs2="a263 a259" order="S"/>
                  <bond atomRefs2="a264 a260" order="S"/>
                  <bond atomRefs2="a265 a260" order="S"/>
                  <bond atomRefs2="a266 a261" order="S"/>
                  <bond atomRefs2="a267 a261" order="S"/>
                  <bond atomRefs2="a268 a261" order="S"/>
                  <bond atomRefs2="a264 a262" order="S"/>
                  <bond atomRefs2="a269 a262" order="S"/>
                  <bond atomRefs2="a270 a263" order="S"/>
                  <bond atomRefs2="a271 a263" order="S"/>
                  <bond atomRefs2="a272 a263" order="S"/>
                  <bond atomRefs2="a273 a264" order="S"/>
                  <bond atomRefs2="a274 a266" order="S"/>
                  <bond atomRefs2="a275 a266" order="S"/>
                  <bond atomRefs2="a276 a266" order="S"/>
                  <bond atomRefs2="a277 a268" order="S"/>
                  <bond atomRefs2="a278 a268" order="S"/>
                  <bond atomRefs2="a279 a268" order="S"/>
                  <bond atomRefs2="a280 a271" order="S"/>
                  <bond atomRefs2="a281 a271" order="S"/>
               </bondArray>
               <formula concise="C179H92CuF6N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">2459.649140</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C124H38.C53H51F6N2.C2H3N.Cu/c1-3-42-29-43-12-11-41-15-17-56-62-25-26-65-64-24-21-60-55-6-2-5-54-59-20-23-61-57-18-16-46-32-49-34-50-33-47-30-44-13-9-39-7-8-40-10-14-45-31-48-35-51-36-52-37-68-70-38-69-67-28-27-66-63-22-19-58-53(4-1)71(42)101-77(43)74(41)86(56)114-115(101)89(58)93(63)119-118(114)92(62)95(65)120-121-94(64)91(60)117-110(85(54)55)116-90(59)88(61)112(100(70)113(116)99(69)124(117)123(121)97(67)96(66)122(119)120)111-87(57)78(46)104-81(49)107-82(50)105-79(47)102-75(44)72(39)73(40)76(45)103(102)80(48)106(105)83(51)108(107)84(52)109(104)98(68)111;1-32(2)44-27-42(40-23-19-38(20-24-40)36-15-11-9-12-16-36)28-45(33(3)4)50(44)60-48(52(54,55)56)31-49(53(57,58)59)61-51-46(34(5)6)29-43(30-47(51)35(7)8)41-25-21-39(22-26-41)37-17-13-10-14-18-37;1-2-3;/h1-38H;9-35H,1-8H3;1H3;/q;-2;;+2/rC124H38.C55H54CuF6N3/c1-3-42-29-43-12-11-41-15-17-56-62-25-26-65-64-24-21-60-55-6-2-5-54-59-20-23-61-57-18-16-46-32-49-34-50-33-47-30-44-13-9-39-7-8-40-10-14-45-31-48-35-51-36-52-37-68-70-38-69-67-28-27-66-63-22-19-58-53(4-1)71(42)101-77(43)74(41)86(56)114-115(101)89(58)93(63)119-118(114)92(62)95(65)120-121-94(64)91(60)117-110(85(54)55)116-90(59)88(61)112(100(70)113(116)99(69)124(117)123(121)97(67)96(66)122(119)120)111-87(57)78(46)104-81(49)107-82(50)105-79(47)102-75(44)72(39)73(40)76(45)103(102)80(48)106(105)83(51)108(107)84(52)109(104)98(68)111;1-10-63-56-64(52-46(34(2)3)29-44(30-47(52)35(4)5)42-25-21-40(22-26-42)38-17-13-11-14-18-38)50(54(57,58)59)33-51(55(60,61)62)65(56)53-48(36(6)7)31-45(32-49(53)37(8)9)43-27-23-41(24-28-43)39-19-15-12-16-20-39/h1-38H;11-37H,1-9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:98,96,107,95,73,174,122,130,97,119,60,108,93,113,112,76,49,64,31,54,52,30,89,152,45,159,124,123,133,69,137,155,158,80,150,51,58,66,46,72,176,106,121,70,134,92,86,149,156,83,81,57,102,74,171,43,75,36,50,172,77,42,33,147,148,135,128,63,164,65,103,48,71,175,160,178,116,125,99,88,179,90,110,182,170,44,126,84,35,55,173,41,34,144,151,132,131,129,162,68,114,163,177,180,101,47,166,109,181,167,127,85,161,39,40,165,168,38,37,140,139,143,136,169;223,225,227,228,266,268,271,272,194,21,193,195,17,19,192,196,15,16,204,208,7,9,205,207,5,6,214,218,260,262,243,220,222,261,263,191,14,203,11,206,273,213,264,215,217,258,259,242,244,216,257,247,249,248,251,252,254,255,256,241,245;25,24,221;246/E:;(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)(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);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,73.3,74.3,75.3,76.3,77.3,78.3,79.3,80.3,81.3,82.3,83.3,84.3,85.3,86.3,87.3,88.3,89.3,90.3,91.3,92.3,93.3,94.3,95.3,96.3,97.3,98.3,99.3,100.3,101.3,102.3,103.3,104.3,105.3,106.3,107.3,108.3,109.3,110.3,111.3,112.3,113.3,114.3,115.3,116.3,117.3,118.3,119.3,120.3,121.3,122.3,123.3,124.3;9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,60-1,61-1;2.2,3.1;/rA:281nHHHHC3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC2CHHHHC3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3C3HC3HHC3C3C3C3HC3C3C3C3C3C3C3C3C3C3HHC3C3HC3C3C3C3HC3C3C3HC3C3HC3C3C3C3C3HC3C3C3HHC3C3C3C3C3HC3C3C3HC3HHC3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HHC3C3HHC3C3C3C3C3C3HHC3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3C3C3HHHHHHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HCN2CCHCHCCHHHHHHHHHHHHNC3C3C3NCuCFCHFFHFFFC3C3C3C3CC3CC3HCHCHHCCC3HHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;;s24;s25;s25;s25;;;s30;;s30;s33;s34;s31s35;s34;s37;s38;s35s39;s38;s41;s42;s39s43;s42;;;s46;s43;;;;;s50;s50;;s51;s57;;;;;s58;;s63;s32s65;s45;s65;;s69;s48;s71;;s50s73;s64;s64;s75;;;;s51;;s80;s55s77;s68s84;s69;s60;s47;s54s77;s83;s30;s76;s70;;;s73s82;s46s93;s95;s86;s31;s47s90s99;s36s95;s102;;s80;s103;s98s106;s60s61;;s47s81s109;s69;s49s104;s53;s40s103;s49;s114;s95;s98;s72s113;s52;s108s116;s46;s59;s78s123;s92;s75s125;s85s126;s123;s63s127;s72s122;s128;s131;s106s121;s113;s33s124s132;s131;s134;s133;s136;s139;s107;s51;s37s132s140;s139;s76;s58;s144;s147;s88s137;s81s149;s41s140s148;s52s62s147;s150;s137;s79s92;s80s155;s93;s83s86s94;s29s45s148;s48s70;s68;s161;s99s160;s66s128s162;s55s161;s90s109;s165;s167;s136s162s168;s74s167;s170;s52s171;s144s168s172;s56s96s171;s44s116;s60s112s175;s88s163;s71s134s177;s156s166;s125s179;s129s180;s57s109s181;s89;s54;s64;s73;s97;s122;s119;s130;;s191;s192;s193;s194;s191s195;s192;s193;s194;s195;s196;;s191;s203;s204;s205;s206;s202s203s207;s204;s205;;s207;s206;s213;s214;s215;s216;s211s213s217;s214;s215;s24;s217;s220;s220;s220;s222;s222;s222;s228;s228;s228;s227;s227;s227;s225;s225;s225;s223;s223;s223;s216;s241;s242;s243;s244;s221s241s245;s242;s247;s244;s21;s247;s247;s243;s249;s249;s249;s245;s257;s257;s258;s258;s259;s259;s260s262;s260;s261;s261;s261;s262;s263;s1s263;s2s3s4s263;s5s6s264;s266;s266;s266;s268;s268;s268;s271;s271;/rC:4.7858,-2.1376,9.7502;.8421,-1.2172,8.1767;1.0502,-1.4263,9.9363;1.1505,-2.8418,8.8441;5.11,-5.7683,6.2868;3.936,-5.6088,4.1898;5.3922,-7.1028,6.0268;5.5051,-5.3032,7.1917;4.2192,-6.9499,3.9277;3.3412,-5.0422,3.4698;4.9253,-7.7323,4.8595;6.004,-7.666,6.7337;3.8397,-7.4074,3.0108;5.1461,-9.183,4.6779;5.0432,-10.0407,5.7898;5.463,-9.7449,3.4299;5.2611,-11.4114,5.665;4.7662,-9.6287,6.7617;5.6772,-11.1185,3.3083;5.5724,-9.0972,2.5597;5.5812,-11.9566,4.4199;5.1743,-12.0559,6.5421;5.9384,-11.5459,2.3447;-1.5842,.2635,5.1918;-2.9068,.4557,4.6603;-3.255,1.4635,4.9322;-3.5992,-.2893,5.0789;-2.8914,.3586,3.565;-5.9246,9.5617,0;-8.6087,.0528,0;-9.9878,.0559,0;-1.9401,-.8894,0;-7.8684,1.2479,0;-8.5737,2.4808,0;-10.0049,2.4826,0;-10.7218,1.2522,0;-7.8539,3.7168,0;-8.5616,4.9415,0;-9.9947,4.9451,0;-10.7087,3.7251,0;-7.8475,6.1783,0;-8.5548,7.4141,0;-10.0034,7.4213,0;-10.7044,6.1862,0;-7.8138,8.6077,0;5.0464,-13.5435,0;2.8922,-7.3982,0;4.3332,-12.3054,0;-10.7449,8.6215,0;2.8791,4.9003,0;.0547,-4.9474,0;-2.1425,8.5915,0;-1.0186,-12.343,0;4.2946,4.8588,0;2.1615,3.6819,0;.2659,9.5536,0;.7405,-3.7273,0;.0556,-2.4902,0;-3.8082,-.9199,0;-14.2796,7.4008,0;-16.0613,6.2225,0;-4.024,9.5577,0;.7159,-1.2721,0;6.4424,1.1594,0;;-1.3944,.0461,0;-8.3183,9.5713,0;.7244,1.2208,0;7.1603,-9.8583,0;6.4787,-11.0698,0;2.9047,-12.3082,0;2.1965,-13.5488,0;2.8563,7.3842,0;2.1699,6.156,0;5.0141,1.198,0;7.131,-.0164,0;4.2997,2.4316,0;-6.1975,-.9137,0;8.2262,-2.4634,0;7.1476,-4.9326,0;.7391,-6.1777,0;2.7141,9.5272,0;6.4704,-6.1647,0;2.87,2.4364,0;2.1538,1.212,0;6.476,-8.6183,0;-14.8104,8.355,0;2.1883,-8.6275,0;4.9768,3.675,0;5.0269,-6.1668,0;-8.1041,-.9107,0;6.4444,-1.2677,0;7.1646,-12.3305,0;8.2493,-7.3911,0;-12.9326,.0736,0;2.1653,8.5842,0;6.48,-13.5111,0;-14.3333,.1013,0;5.0338,-8.6216,0;-10.4996,-.9042,0;4.3239,-7.3949,0;-12.1777,1.2533,0;-12.8642,2.5028,0;-12.6681,9.5694,0;8.2395,-4.9242,0;-14.3002,2.5261,0;-15.0138,1.3041,0;-14.9693,6.2258,0;2.8862,-4.9453,0;2.1824,-6.1729,0;8.2522,-9.8573,0;-12.126,8.6219,0;.0735,-12.3443,0;-12.1422,3.7272,0;-10.2335,9.5816,0;-12.8447,4.9565,0;-12.4409,-.8973,0;-14.8857,-.84,0;.7626,-13.5221,0;-1.6311,9.5511,0;-14.2827,4.9677,0;4.3185,-14.7477,0;-4.3101,.0448,0;-5.6879,.047,0;5.0058,-1.2575,0;4.2949,-.0273,0;2.8612,-.0251,0;-3.5704,1.2386,0;2.1546,-1.2553,0;2.929,-14.7503,0;-4.2764,2.472,0;-5.7078,2.4755,0;-14.9752,3.7633,0;.7543,-11.0812,0;-6.4208,1.2456,0;-3.5596,3.7077,0;.0675,-9.8728,0;-16.0673,3.771,0;-4.2696,4.9301,0;-5.704,4.9343,0;-16.1052,1.327,0;-1.0372,-4.9464,0;-6.4201,3.7136,0;-3.5506,6.1663,0;8.2225,-.0103,0;-1.0316,-2.5342,0;-4.257,7.3982,0;-5.704,7.4024,0;.7463,-8.6305,0;.0588,-7.4093,0;-6.4165,6.1731,0;-3.5193,8.5947,0;-1.0331,-7.4109,0;-1.0244,-9.8755,0;7.1345,-2.4743,0;6.4568,-3.7123,0;8.2566,-12.3256,0;7.1573,-7.3942,0;-6.4359,8.6019,0;5.0392,-11.077,0;.0133,2.4587,0;-1.4116,2.4708,0;4.3298,-9.8488,0;-2.1191,1.2356,0;.7287,3.6905,0;4.3163,-4.9423,0;.0221,4.9197,0;-1.4079,4.9247,0;-2.124,3.7047,0;.7425,6.1558,0;.0419,7.3977,0;-1.4098,7.3941,0;-2.1199,6.1648,0;.7739,8.5926,0;-12.1311,6.1849,0;-12.8488,7.4168,0;2.898,-9.8519,0;2.1939,-11.0825,0;5.0148,-3.7107,0;4.3028,-2.4858,0;2.8702,-2.485,0;2.1774,-3.7177,0;6.0633,3.711,0;4.8739,5.7785,0;7.0082,2.0878,0;3.9434,7.4112,0;7.0245,-14.458,0;4.861,-15.6956,0;.2216,-14.4709,0;2.3901,-15.7003,0;-8.5863,4.704,4.6984;-9.5015,4.4235,5.7311;-10.8689,4.6285,5.5559;-11.3528,5.1156,4.3391;-10.4561,5.3936,3.3068;-9.0867,5.1904,3.4786;-9.1391,4.0199,6.6781;-11.5588,4.4035,6.372;-12.4219,5.2792,4.1949;-10.8315,5.7941,2.3689;-8.3971,5.444,2.6729;-6.6838,3.7813,2.9299;-7.1393,4.5019,4.9235;-6.5811,4.7762,6.1854;-5.2366,4.5436,6.4444;-4.3823,4.0333,5.4517;-4.9297,3.7961,4.1756;-6.2816,4.0223,3.9166;-7.2064,5.2067,6.9694;-4.8309,4.7919,7.4267;-3.4004,2.9285,7.7194;-4.3008,3.3933,3.3787;-2.9684,3.7442,5.7685;-1.9494,4.0035,4.8415;-.6123,3.7181,5.1173;-.2892,3.1416,6.3631;-1.2939,2.8468,7.3102;-2.6139,3.1716,7.0032;-2.212,4.4609,3.8872;.4657,3.9398,4.0758;-.5135,.1284,5.6278;-.9097,2.2003,8.6291;.5897,2.6747,3.2126;1.4265,4.0673,4.5961;.2423,5.2023,3.2381;.075,1.7248,8.4804;-1.8728,1.0945,9.0713;-.7231,3.2775,9.7116;.007,4.0339,9.3871;-.3654,2.8266,10.6506;-1.6778,3.7913,9.9103;-2.866,1.4908,9.3348;-1.4707,.5854,9.9611;-1.994,.3469,8.2726;1.1116,5.3839,2.5896;.1015,6.0813,3.8855;-.6397,5.1125,2.5869;1.419,2.7685,2.4964;-.3428,2.4936,2.6544;.7828,1.7953,3.8418;1.0078,2.6316,6.5992;2.0782,3.2929,6.9821;3.3538,2.7262,7.185;3.7417,1.3913,7.0191;2.9444,.3831,6.6739;1.125,.6657,6.2637;2.0583,4.8147,7.2027;.8172,5.3442,7.2937;5.2309,1.0943,7.2392;5.7553,-13.0288,4.3129;2.6972,5.4551,6.1708;2.7224,5.1596,8.3479;4.1306,3.4177,7.4932;5.8241,.6655,6.0877;5.4194,.1224,8.1771;5.9405,2.1809,7.6596;3.3994,-.9433,6.3954;3.733,-1.2718,5.0698;3.3588,-1.928,7.4011;4.0306,-2.5964,4.7557;3.6727,-.2243,3.9839;3.6662,-3.2427,7.0469;2.9131,-1.5518,8.802;4.0079,-3.6008,5.7299;4.3081,-2.8533,3.7317;4.9488,-.2044,3.1398;3.5787,.7622,4.4628;2.3948,-.4593,3.1632;3.6126,-4.0227,7.8074;3.0952,-.4725,8.9209;3.7039,-2.2735,9.899;1.3975,-1.7732,8.9503;4.3491,-4.9984,5.3906;4.9451,.6604,2.4644;5.0428,-1.1118,2.5267;5.8369,-.1384,3.7831;2.2267,.3564,2.4498;1.517,-.5178,3.8265;2.4559,-1.4086,2.609;3.4906,-3.3539,9.9136;3.4335,-1.8686,10.8866;/R:/0/N:98,96,107,95,73,174,122,130,97,119,60,108,93,113,112,76,49,64,31,54,52,30,89,152,45,159,124,123,133,69,137,155,158,80,150,51,58,66,46,72,176,106,121,70,134,92,86,149,156,83,81,57,102,74,171,43,75,36,50,172,77,42,33,147,148,135,128,63,164,65,103,48,71,175,160,178,116,125,99,88,179,90,110,182,170,44,126,84,35,55,173,41,34,144,151,132,131,129,162,68,114,163,177,180,101,47,166,109,181,167,127,85,161,39,40,165,168,38,37,140,139,143,136,169;25,223,225,227,228,266,268,271,272,24,194,21,193,195,17,19,192,196,15,16,204,208,7,9,205,207,5,6,214,218,260,262,243,220,222,261,263,191,14,203,11,206,273,213,264,215,217,258,259,242,244,216,257,247,249,246,248,251,252,254,255,256,221,241,245/E:;(2,3,4,5,6,7,8,9)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30,31,32)(34,35,36,37)(38,39)(40,41)(42,43)(44,45)(46,47,48,49)(50,51)(52,53)(54,55)(57,58,59,60,61,62)(64,65)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,73.3,74.3,75.3,76.3,77.3,78.3,79.3,80.3,81.3,82.3,83.3,84.3,85.3,86.3,87.3,88.3,89.3,90.3,91.3,92.3,93.3,94.3,95.3,96.3,97.3,98.3,99.3,100.3,101.3,102.3,103.3,104.3,105.3,106.3,107.3,108.3,109.3,110.3,111.3,112.3,113.3,114.3,115.3,116.3,117.3,118.3,119.3,120.3,121.3,122.3,123.3,124.3;10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,56.3,63.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">7.58000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">3.18000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">5517.25635512</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">19053.80351568</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Tetrahydrofuran</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="N" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Nitrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Cu" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Copper</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="F" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Fluorine</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="478" startLine="476">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="482" startLine="480">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="503" startLine="484">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="input.file" dictRef="cc:inputFile">
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Task GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Method FIRE</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atoms</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.7932908 -2.13039946 9.74689951 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.84591527 -1.21571034 8.18023936 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.05606194 -1.41781324 9.94012966 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.15430529 -2.83814187 8.853298499999999 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.11627053 -5.76591638 6.28610255 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.93083212 -5.61167067 4.19539929 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.39996919 -7.09977681 6.02630653 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.51535273 -5.30019355 7.18883068 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.21556041 -6.95216135 3.93378013 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.33191153 -5.04728338 3.47734762 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.92773185 -7.73172346 4.86279682 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.01613917 -7.65935232 6.73197117 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.83250272 -7.41155253 3.01958162 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.14876475 -9.181709639999999 4.68130196 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.04932855 -10.04014948 5.79271255 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.46340629 -9.742540290000001 3.43267064 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.26856423 -11.4102663 5.6662326 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.77559563 -9.62956073 6.76580319 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.67924258 -11.1154449 3.30938017 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.57087467 -9.09403547 2.56320177 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.5868847 -11.95446156 4.42042036 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.18634248 -12.05484653 6.54363073 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.94120859 -11.54059364 2.34497247 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.58641406 0.26531554 5.20135656 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.90978455 0.46124201 4.674909 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.25140077 1.4712706 4.94429262 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.60401866 -0.27835026 5.09918812 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.89961849 0.35929144 3.58043725 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -5.92461426 9.56163031 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.60869795 0.05282067 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.98772177 0.05588335 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.9401241 -0.8893839 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.86834562 1.24784529 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.57360703 2.48082433 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00487164 2.48261344 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.72178793 1.25223992 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.85388343 3.71674382 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.56157589 4.94145949 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.994612529999999 4.94511742 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70862494 3.72509577 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.84741254 6.17822903 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.55475755 7.41404718 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00339492 7.42124937 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70434192 6.18612107 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.81371637 8.607615040000001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.0463364 -13.54337952 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.89217104 -7.39817211 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.33320688 -12.30533408 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.74482817 8.62141201 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87906839 4.90027614 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05473828 -4.94740925 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.14245744 8.59148272 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.01857502 -12.34292538 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29452839 4.85875679 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16147316 3.68185144 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.26593925 9.55358406 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74050126 -3.7272573 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05556577 -2.49020022 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.80821098 -0.9198725800000001 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.27951117 7.40078666 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06116785 6.22243762 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.02394588 9.557630209999999 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7159138900000001 -1.2721114 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44234174 1.15934494 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.0 0.0 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.39443947 0.04607194 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.31826395 9.57123178 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.72439161 1.22076181 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16025886 -9.858295330000001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47870903 -11.06970971 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.90472042 -12.30817004 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.19644605 -13.548748 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.85630899 7.38416431 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16993608 6.1559433 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.01408029 1.19801943 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.13094751 -0.01639395 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.2996897 2.43158328 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -6.19744322 -0.91366475 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.226199169999999 -2.46333948 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.14759402 -4.93252654 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.73908796 -6.17768882 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.71403657 9.527107579999999 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47040949 -6.16469932 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87001761 2.43636859 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.15382686 1.21201135 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47600427 -8.6182695 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.81036194 8.35493087 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18832752 -8.62744157 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.97677755 3.67496304 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.02686446 -6.16674163 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.104056030000001 -0.91065663 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44433022 -1.2676602 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16453683 -12.33045399 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.24925706 -7.39104689 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.93251076 0.07361574 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16530427 8.584148430000001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47995646 -13.51099637 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.333229 0.10126522 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.03377738 -8.621525610000001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.499551 -0.90418508 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.32390658 -7.39486401 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.17764276 1.25329473 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.8640924 2.50277022 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.66804697 9.569349190000001 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.239490780000001 -4.92413319 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.30013426 2.52611115 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -15.01370203 1.30407016 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.96925913 6.22578414 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.88619305 -4.94525032 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18240875 -6.17290814 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.25218813 -9.857272679999999 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.12596291 8.621810229999999 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.07345955999999999 -12.34422354 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.14217184 3.72715048 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.23345305 9.58156048 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.84459812 4.95646854 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.44085086 -0.89726922 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.88560593 -0.83995555 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.76262507 -13.52200158 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.63105543 9.55108199 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.28259318 4.96764939 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.31843655 -14.74758957 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.310113 0.04479794 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.6878385 0.04697622 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.00574605 -1.25745578 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29490299 -0.02730442 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.86118107 -0.02509589 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.57033762 1.23855381 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.15461382 -1.25531688 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.92896923 -14.75022016 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.27634595 2.47200573 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.70774645 2.47546327 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.9751643 3.76331724 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.75428411 -11.08109382 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.42077716 1.24554591 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.55958561 3.7077153 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.06748206 -9.872768199999999 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06722909 3.77102925 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.26958604 4.93003975 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.70398985 4.93426438 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.10506805 1.3269895 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.0372356 -4.94635705 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.42007159 3.71357522 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.55054076 6.16624058 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.22249534 -0.01027153 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.03159203 -2.53417935 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.25701383 7.39819071 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.70398035 7.4023242 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74627694 -8.63044663 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05884437 -7.40930113 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.4165009 6.17305156 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.51924432 8.59463257 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.03306214 -7.41084632 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.02442205 -9.87545759 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.13441668 -2.47426543 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.45680573 -3.71229186 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.256564409999999 -12.32553825 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.15730516 -7.39414265 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.43585271 8.601889269999999 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.03913668 -11.07696714 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.01328533 2.4587324 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.41162191 2.47083287 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.32975365 -9.848741990000001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.11912287 1.23563093 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7286872 3.69048133 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.31624837 -4.94224411 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.02211564 4.91968287 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.40785601 4.92470351 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.12400189 3.7046771 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74248443 6.15579947 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.04189457 7.39765006 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.40980007 7.39403155 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.11985265 6.16477665 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.77390923 8.59253421 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.13103908 6.18488142 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.84871946 7.41675472 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.8980314 -9.851832529999999 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.19387767 -11.08245369 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.01473133 -3.71067752 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.30276699 -2.4857642 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87015566 -2.48498757 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.1774203 -3.7177154 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.06322219 3.71101976 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.87382493 5.77844067 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.00819339 2.08778755 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.94333256 7.41111639 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.02442844 -14.45794774 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.86095509 -15.69549388 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.22159226 -14.47083229 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.39005815 -15.70016788 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.588006200000001 4.70576502 4.71021405 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.50383418 4.43159189 5.74359224 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.87069754 4.6380483 5.56673195 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -11.35357309 5.11889255 4.34779302 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.45662818 5.38974301 3.31363069 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.087939929999999 5.18592892 3.48763341 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -9.14332007 4.03332674 6.69333455 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -11.56094503 4.42012776 6.38433351 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.42228908 5.28438992 4.2041123 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.83104452 5.78450211 2.37259686 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.397076589999999 5.43463904 2.68133802 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -6.6870196 3.77600803 2.94362083 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.14102341 4.50393168 4.93474654 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.58136329 4.78139016 6.19492068 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.23738215 4.54770847 6.45407846 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.38385679 4.03420964 5.46239357 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.93290411 3.79422416 4.18733416 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.28452017 4.02064261 3.92905777 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -7.20371985 5.21345891 6.98030203 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.83221199 4.79560756 7.43667224 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.39744231 2.92505633 7.7291309 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.30550747 3.38745546 3.39084687 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.97012352 3.74432101 5.77823948 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.95349182 4.00361468 4.84883332 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.61586774 3.71738383 5.12025576 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.2892349 3.14042032 6.36488218 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.29183463 2.8453997 7.3143078 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.61290526 3.17038466 7.01140961 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.21932997 4.46035078 3.89508002 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.45881174 3.94052319 4.0757076 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N -0.5143688199999999 0.1278009 5.63326113 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.90322529 2.19993439 8.632317799999999 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.58332728 2.6755433 3.21267383 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.42063841 4.06931644 4.59357805 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.23078785 5.2032603 3.23957266 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.08213073999999999 1.72647076 8.482043620000001 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.86237524 1.09221946 9.077119339999999 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.71539222 3.27866179 9.712794069999999 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.01090645 4.03652015 9.383118550000001 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.35132686 2.83064123 10.65078701 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.6704631 3.78990599 9.9150882 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.85609565 1.48548156 9.342257630000001 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.45636418 0.58472629 9.966050170000001 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.98298641 0.34387852 8.27892123 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.0999391 5.38950483 2.59210093 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.08594931 6.08090554 3.88795985 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.65077652 5.11101283 2.58805784 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.41191693 2.77042806 2.49608597 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.34894205 2.49203654 2.65509413 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.7786579 1.79660486 3.84188315 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N 1.00769526 2.63041975 6.59754398 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.07937195 3.29297576 6.97615441 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.3552036 2.726626 7.17741123 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.74371588 1.39134403 7.01415203 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N 2.9457965 0.38287476 6.67204056 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Cu 1.12629123 0.66249981 6.26554103 adf.R=1.883</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.06043909 4.81539507 7.19422222 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 0.81960263 5.34617844 7.28786856 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.23359606 1.09448753 7.23288695 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.7635161 -13.02572542 4.31386599 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 2.69609917 5.45401178 6.15995295 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 2.72719257 5.1615644 8.336733430000001 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.13218033 3.41963474 7.48140941 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 5.82490339 0.66379563 6.08165472 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 5.42360968 0.12438993 8.17213418 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        F 5.94308542 2.18176389 7.65040192 adf.R=1.72</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.40029319 -0.94343908 6.39432192 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.73268436 -1.27319925 5.06840919 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.35957968 -1.92703869 7.40126519 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.02896496 -2.59851968 4.75610361 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.67202829 -0.22641068 3.98140651 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.66524225 -3.24244927 7.0482709 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.91716621 -1.54875071 8.802513299999999 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.00626753 -3.60163112 5.73167244 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.30588326 -2.85778215 3.73280161 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.94802425 -0.21023239 3.13602214 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.57957701 0.7608288 4.45932382 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.39118206 -0.4608397 3.16456056 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.6118316 -4.02119491 7.80979833 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.09835504 -0.46899555 8.9198404 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.71180796 -2.26754219 9.89879176 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.40198929 -1.76920792 8.95521815 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.34847429 -4.99904964 5.39330164 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.95039722 0.6552312300000001 2.46076617 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.03759498 -1.11806162 2.52308109 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 5.83687986 -0.14882491 3.77857985 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.2210948 0.35371681 2.45044975 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.51501991 -0.51663351 3.83050393 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.44820104 -1.4116014 2.61258343 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.50063894 -3.34811328 9.91608448 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.44347945 -1.86066361 10.88607969 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    BondOrders</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 7 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 8 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 9 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 10 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 11 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 12 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         9 11 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         9 13 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         11 14 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         14 15 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         14 16 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         15 17 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         15 18 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         16 19 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         16 20 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 21 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 22 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         19 21 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         19 23 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         24 25 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         25 26 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         25 27 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         25 28 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         29 159 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 31 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 33 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 91 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 36 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 100 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 66 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 34 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 135 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 35 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 37 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 36 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 40 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         36 102 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         37 38 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         37 143 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         38 39 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         38 41 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         39 40 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         39 44 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         40 114 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         41 42 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         41 151 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 43 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 45 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 44 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 49 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         44 175 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         45 67 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         45 159 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         46 48 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         46 97 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         46 122 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         47 88 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         47 101 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         47 110 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         48 71 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         48 160 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         49 112 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         49 115 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         50 54 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         50 55 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         50 74 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         51 57 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         51 81 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         51 142 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 120 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 152 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 172 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         53 113 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         54 89 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         54 184 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         55 84 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         55 165 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         56 174 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         57 58 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         57 182 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 63 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 146 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         59 123 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         60 87 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         60 108 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         60 176 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         61 108 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         62 152 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         63 65 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         63 129 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         64 75 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         64 76 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         64 185 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         65 66 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         65 68 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         66 164 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         68 85 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         68 161 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 70 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 86 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 111 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         70 93 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         70 160 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         71 72 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         71 178 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 119 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 130 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 74 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 96 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 186 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         74 170 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         75 77 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         75 126 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         76 92 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         76 145 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         77 84 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         77 89 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         78 124 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         79 155 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 83 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 105 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 156 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         81 110 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         81 150 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         82 96 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         83 90 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         83 158 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         84 85 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         85 127 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         86 99 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         86 158 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         88 149 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         88 177 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         89 183 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         90 101 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         90 166 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         92 125 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         92 155 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         93 97 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         93 157 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         94 158 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         95 98 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         95 102 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         95 117 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         96 174 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         97 187 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         98 107 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         98 118 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         99 101 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         99 163 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         102 103 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         103 106 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         103 114 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         104 112 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         106 107 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         106 133 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         107 141 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         108 121 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         109 110 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         109 166 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         109 182 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         112 176 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         113 119 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         113 134 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         114 116 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         116 121 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         116 175 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         119 189 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         121 133 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         122 130 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         122 188 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         123 124 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         123 128 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         124 135 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         125 126 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         125 180 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         126 127 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         127 129 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         128 131 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         128 164 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         129 181 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         130 190 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         131 132 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         131 136 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         132 135 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         132 143 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         133 138 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         134 137 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         134 178 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         136 139 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         136 169 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         137 149 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         137 154 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         139 140 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         139 144 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         140 143 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         140 151 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         144 147 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         144 173 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         147 148 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         147 152 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         148 151 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         148 159 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         149 150 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         150 153 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         155 156 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         156 179 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         160 163 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         161 162 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         161 165 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         162 164 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         162 169 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         163 177 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         165 167 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         166 179 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         167 168 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         167 170 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         168 169 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         168 173 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         170 171 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         171 172 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         171 174 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         172 173 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         175 176 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         177 178 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         179 180 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         180 181 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         181 182 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         191 192 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         191 196 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         191 203 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         192 193 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         192 197 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         193 194 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         193 198 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         194 195 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         194 199 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         195 196 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         195 200 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         196 201 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         202 208 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         203 204 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         203 208 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         204 205 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         204 209 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         205 206 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         205 210 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         206 207 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         206 213 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         207 208 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         207 212 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         211 218 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         213 214 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         213 218 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         214 215 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         214 219 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         215 216 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         215 220 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         216 217 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         216 241 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         217 218 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         217 222 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 223 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 224 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 225 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         221 24 3.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 226 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 227 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 228 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         223 238 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         223 239 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         223 240 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         225 235 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         225 236 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         225 237 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 232 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 233 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 234 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 229 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 230 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 231 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         241 242 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         242 243 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         242 247 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         243 244 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         243 253 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         244 245 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         244 249 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         245 257 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         246 221 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         246 241 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         246 245 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         247 248 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         247 251 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         247 252 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         249 254 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         249 255 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         249 256 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         250 21 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         257 258 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         257 259 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         258 260 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         258 261 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         259 262 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         259 263 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         260 264 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         260 265 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         261 266 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         261 267 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         261 268 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         262 264 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         262 269 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 270 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 271 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 272 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         264 273 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 274 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 275 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         266 276 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         268 277 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         268 278 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         268 279 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         271 1 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         271 280 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         271 281 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         272 2 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         272 3 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         272 4 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         273 5 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         273 6 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Constraints</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    FixedRegion Region_1</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Basis</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Type DZP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Core Small</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        GGA BP86</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        DISPERSION Grimme3</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Solvation</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Surf Delley</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Charged method=CONJ</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C-Mat POT</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        SCF VAR ALL </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        CSMRSP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    NumericalQuality Good</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
                     <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="scf">
                  <scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <molecule id="finalization">
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.785831"
                        y3="-2.137550"
                        z3="9.750217"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.842127"
                        y3="-1.217163"
                        z3="8.176737"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.050154"
                        y3="-1.426263"
                        z3="9.936273"/>
                  <atom elementType="H"
                        id="a4"
                        x3="1.150505"
                        y3="-2.841837"
                        z3="8.844134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.109972"
                        y3="-5.768315"
                        z3="6.286757"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.936026"
                        y3="-5.608765"
                        z3="4.189817"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.392217"
                        y3="-7.102834"
                        z3="6.026774"/>
                  <atom elementType="H"
                        id="a8"
                        x3="5.505138"
                        y3="-5.303247"
                        z3="7.191663"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.219230"
                        y3="-6.949927"
                        z3="3.927732"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.341209"
                        y3="-5.042220"
                        z3="3.469840"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.925339"
                        y3="-7.732270"
                        z3="4.859464"/>
                  <atom elementType="H"
                        id="a12"
                        x3="6.003999"
                        y3="-7.665984"
                        z3="6.733727"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.839687"
                        y3="-7.407414"
                        z3="3.010804"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.146054"
                        y3="-9.182977"
                        z3="4.677881"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.043156"
                        y3="-10.040702"
                        z3="5.789841"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.463014"
                        y3="-9.744918"
                        z3="3.429859"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.261073"
                        y3="-11.411404"
                        z3="5.665015"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.766239"
                        y3="-9.628680"
                        z3="6.761652"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.677181"
                        y3="-11.118479"
                        z3="3.308304"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.572380"
                        y3="-9.097247"
                        z3="2.559662"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.581163"
                        y3="-11.956591"
                        z3="4.419867"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.174333"
                        y3="-12.055886"
                        z3="6.542072"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.938407"
                        y3="-11.545932"
                        z3="2.344658"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.584159"
                        y3="0.263503"
                        z3="5.191780"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.906765"
                        y3="0.455680"
                        z3="4.660256"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.255000"
                        y3="1.463513"
                        z3="4.932190"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.599212"
                        y3="-0.289259"
                        z3="5.078887"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.891365"
                        y3="0.358588"
                        z3="3.564991"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.924645"
                        y3="9.561681"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.608743"
                        y3="0.052821"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-9.987774"
                        y3="0.055884"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.940134"
                        y3="-0.889389"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.868387"
                        y3="1.247852"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-8.573652"
                        y3="2.480837"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-10.004924"
                        y3="2.482627"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-10.721844"
                        y3="1.252247"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-7.853925"
                        y3="3.716763"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-8.561621"
                        y3="4.941486"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-9.994665"
                        y3="4.945143"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-10.708681"
                        y3="3.725115"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-7.847454"
                        y3="6.178262"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-8.554803"
                        y3="7.414086"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-10.003448"
                        y3="7.421288"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-10.704398"
                        y3="6.186154"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-7.813758"
                        y3="8.607660"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a46"
                        x3="5.046363"
                        y3="-13.543451"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a47"
                        x3="2.892186"
                        y3="-7.398211"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a48"
                        x3="4.333230"
                        y3="-12.305399"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-10.744885"
                        y3="8.621457"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a50"
                        x3="2.879084"
                        y3="4.900302"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a51"
                        x3="0.054739"
                        y3="-4.947435"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-2.142469"
                        y3="8.591528"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.018580"
                        y3="-12.342990"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a54"
                        x3="4.294551"
                        y3="4.858782"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a55"
                        x3="2.161485"
                        y3="3.681871"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.265941"
                        y3="9.553634"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a57"
                        x3="0.740505"
                        y3="-3.727277"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a58"
                        x3="0.055566"
                        y3="-2.490213"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.808231"
                        y3="-0.919877"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-14.279586"
                        y3="7.400826"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-16.061253"
                        y3="6.222470"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-4.023967"
                        y3="9.557681"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a63"
                        x3="0.715918"
                        y3="-1.272118"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a64"
                        x3="6.442376"
                        y3="1.159351"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a65"
                        x3="0.000000"
                        y3="0.000000"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a66"
                        x3="-1.394447"
                        y3="0.046072"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-8.318308"
                        y3="9.571282"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a68"
                        x3="0.724395"
                        y3="1.220768"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a69"
                        x3="7.160297"
                        y3="-9.858347"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a70"
                        x3="6.478743"
                        y3="-11.069768"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a71"
                        x3="2.904736"
                        y3="-12.308235"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a72"
                        x3="2.196458"
                        y3="-13.548819"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a73"
                        x3="2.856324"
                        y3="7.384203"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a74"
                        x3="2.169948"
                        y3="6.155976"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a75"
                        x3="5.014107"
                        y3="1.198026"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a76"
                        x3="7.130985"
                        y3="-0.016394"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a77"
                        x3="4.299712"
                        y3="2.431596"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a78"
                        x3="-6.197476"
                        y3="-0.913670"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a79"
                        x3="8.226243"
                        y3="-2.463352"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a80"
                        x3="7.147632"
                        y3="-4.932553"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a81"
                        x3="0.739092"
                        y3="-6.177721"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a82"
                        x3="2.714051"
                        y3="9.527158"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a83"
                        x3="6.470444"
                        y3="-6.164732"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a84"
                        x3="2.870033"
                        y3="2.436381"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a85"
                        x3="2.153838"
                        y3="1.212018"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a86"
                        x3="6.476038"
                        y3="-8.618315"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a87"
                        x3="-14.810440"
                        y3="8.354975"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a88"
                        x3="2.188339"
                        y3="-8.627487"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a89"
                        x3="4.976804"
                        y3="3.674982"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a90"
                        x3="5.026891"
                        y3="-6.166774"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a91"
                        x3="-8.104099"
                        y3="-0.910661"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a92"
                        x3="6.444364"
                        y3="-1.267667"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a93"
                        x3="7.164575"
                        y3="-12.330519"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a94"
                        x3="8.249301"
                        y3="-7.391086"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a95"
                        x3="-12.932579"
                        y3="0.073616"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a96"
                        x3="2.165316"
                        y3="8.584194"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a97"
                        x3="6.479991"
                        y3="-13.511068"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a98"
                        x3="-14.333305"
                        y3="0.101266"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a99"
                        x3="5.033804"
                        y3="-8.621571"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a100"
                        x3="-10.499606"
                        y3="-0.904190"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a101"
                        x3="4.323929"
                        y3="-7.394903"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a102"
                        x3="-12.177707"
                        y3="1.253301"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a103"
                        x3="-12.864160"
                        y3="2.502783"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a104"
                        x3="-12.668114"
                        y3="9.569400"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a105"
                        x3="8.239534"
                        y3="-4.924159"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a106"
                        x3="-14.300210"
                        y3="2.526124"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a107"
                        x3="-15.013781"
                        y3="1.304077"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a108"
                        x3="-14.969338"
                        y3="6.225817"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a109"
                        x3="2.886208"
                        y3="-4.945276"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a110"
                        x3="2.182420"
                        y3="-6.172941"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a111"
                        x3="8.252232"
                        y3="-9.857325"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a112"
                        x3="-12.126027"
                        y3="8.621856"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a113"
                        x3="0.073460"
                        y3="-12.344289"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a114"
                        x3="-12.142236"
                        y3="3.727170"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a115"
                        x3="-10.233507"
                        y3="9.581611"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a116"
                        x3="-12.844666"
                        y3="4.956495"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a117"
                        x3="-12.440916"
                        y3="-0.897274"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a118"
                        x3="-14.885684"
                        y3="-0.839960"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a119"
                        x3="0.762629"
                        y3="-13.522073"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a120"
                        x3="-1.631064"
                        y3="9.551132"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a121"
                        x3="-14.282668"
                        y3="4.967676"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a122"
                        x3="4.318459"
                        y3="-14.747667"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a123"
                        x3="-4.310136"
                        y3="0.044798"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a124"
                        x3="-5.687868"
                        y3="0.046976"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a125"
                        x3="5.005772"
                        y3="-1.257462"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a126"
                        x3="4.294926"
                        y3="-0.027305"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a127"
                        x3="2.861196"
                        y3="-0.025096"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a128"
                        x3="-3.570356"
                        y3="1.238560"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a129"
                        x3="2.154625"
                        y3="-1.255323"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a130"
                        x3="2.928985"
                        y3="-14.750298"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a131"
                        x3="-4.276368"
                        y3="2.472019"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a132"
                        x3="-5.707777"
                        y3="2.475476"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a133"
                        x3="-14.975243"
                        y3="3.763337"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a134"
                        x3="0.754288"
                        y3="-11.081152"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a135"
                        x3="-6.420811"
                        y3="1.245552"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a136"
                        x3="-3.559604"
                        y3="3.707735"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a137"
                        x3="0.067482"
                        y3="-9.872820"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a138"
                        x3="-16.067314"
                        y3="3.771049"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a139"
                        x3="-4.269609"
                        y3="4.930066"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a140"
                        x3="-5.704020"
                        y3="4.934290"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a141"
                        x3="-16.105153"
                        y3="1.326996"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a142"
                        x3="-1.037241"
                        y3="-4.946383"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a143"
                        x3="-6.420105"
                        y3="3.713595"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a144"
                        x3="-3.550559"
                        y3="6.166273"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a145"
                        x3="8.222539"
                        y3="-0.010272"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a146"
                        x3="-1.031597"
                        y3="-2.534193"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a147"
                        x3="-4.257036"
                        y3="7.398230"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a148"
                        x3="-5.704010"
                        y3="7.402363"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a149"
                        x3="0.746281"
                        y3="-8.630492"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a150"
                        x3="0.058845"
                        y3="-7.409340"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a151"
                        x3="-6.416535"
                        y3="6.173084"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a152"
                        x3="-3.519263"
                        y3="8.594678"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a153"
                        x3="-1.033068"
                        y3="-7.410885"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a154"
                        x3="-1.024427"
                        y3="-9.875510"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a155"
                        x3="7.134454"
                        y3="-2.474278"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a156"
                        x3="6.456840"
                        y3="-3.712311"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a157"
                        x3="8.256608"
                        y3="-12.325603"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a158"
                        x3="7.157343"
                        y3="-7.394182"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a159"
                        x3="-6.435887"
                        y3="8.601935"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a160"
                        x3="5.039163"
                        y3="-11.077026"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a161"
                        x3="0.013285"
                        y3="2.458745"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a162"
                        x3="-1.411629"
                        y3="2.470846"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a163"
                        x3="4.329776"
                        y3="-9.848794"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a164"
                        x3="-2.119134"
                        y3="1.235637"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a165"
                        x3="0.728691"
                        y3="3.690501"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a166"
                        x3="4.316271"
                        y3="-4.942270"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a167"
                        x3="0.022116"
                        y3="4.919709"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a168"
                        x3="-1.407863"
                        y3="4.924729"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a169"
                        x3="-2.124013"
                        y3="3.704697"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a170"
                        x3="0.742488"
                        y3="6.155832"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a171"
                        x3="0.041895"
                        y3="7.397689"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a172"
                        x3="-1.409807"
                        y3="7.394071"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a173"
                        x3="-2.119864"
                        y3="6.164809"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a174"
                        x3="0.773913"
                        y3="8.592579"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a175"
                        x3="-12.131103"
                        y3="6.184914"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a176"
                        x3="-12.848787"
                        y3="7.416794"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a177"
                        x3="2.898047"
                        y3="-9.851884"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a178"
                        x3="2.193889"
                        y3="-11.082512"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a179"
                        x3="5.014758"
                        y3="-3.710697"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a180"
                        x3="4.302790"
                        y3="-2.485777"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a181"
                        x3="2.870171"
                        y3="-2.485001"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a182"
                        x3="2.177432"
                        y3="-3.717735"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a183"
                        x3="6.063254"
                        y3="3.711039"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a184"
                        x3="4.873851"
                        y3="5.778471"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a185"
                        x3="7.008230"
                        y3="2.087799"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a186"
                        x3="3.943353"
                        y3="7.411155"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a187"
                        x3="7.024465"
                        y3="-14.458024"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a188"
                        x3="4.860981"
                        y3="-15.695577"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a189"
                        x3="0.221593"
                        y3="-14.470909"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a190"
                        x3="2.390071"
                        y3="-15.700251"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a191"
                        x3="-8.586310"
                        y3="4.704036"
                        z3="4.698416"/>
                  <atom elementType="C"
                        id="a192"
                        x3="-9.501510"
                        y3="4.423499"
                        z3="5.731101"/>
                  <atom elementType="C"
                        id="a193"
                        x3="-10.868855"
                        y3="4.628516"
                        z3="5.555850"/>
                  <atom elementType="C"
                        id="a194"
                        x3="-11.352761"
                        y3="5.115592"
                        z3="4.339101"/>
                  <atom elementType="C"
                        id="a195"
                        x3="-10.456102"
                        y3="5.393609"
                        z3="3.306847"/>
                  <atom elementType="C"
                        id="a196"
                        x3="-9.086747"
                        y3="5.190361"
                        z3="3.478645"/>
                  <atom elementType="H"
                        id="a197"
                        x3="-9.139063"
                        y3="4.019857"
                        z3="6.678081"/>
                  <atom elementType="H"
                        id="a198"
                        x3="-11.558832"
                        y3="4.403535"
                        z3="6.371970"/>
                  <atom elementType="H"
                        id="a199"
                        x3="-12.421938"
                        y3="5.279249"
                        z3="4.194943"/>
                  <atom elementType="H"
                        id="a200"
                        x3="-10.831490"
                        y3="5.794068"
                        z3="2.368887"/>
                  <atom elementType="H"
                        id="a201"
                        x3="-8.397054"
                        y3="5.443983"
                        z3="2.672914"/>
                  <atom elementType="H"
                        id="a202"
                        x3="-6.683758"
                        y3="3.781311"
                        z3="2.929911"/>
                  <atom elementType="C"
                        id="a203"
                        x3="-7.139274"
                        y3="4.501860"
                        z3="4.923541"/>
                  <atom elementType="C"
                        id="a204"
                        x3="-6.581081"
                        y3="4.776153"
                        z3="6.185372"/>
                  <atom elementType="C"
                        id="a205"
                        x3="-5.236645"
                        y3="4.543641"
                        z3="6.444409"/>
                  <atom elementType="C"
                        id="a206"
                        x3="-4.382298"
                        y3="4.033330"
                        z3="5.451705"/>
                  <atom elementType="C"
                        id="a207"
                        x3="-4.929684"
                        y3="3.796150"
                        z3="4.175609"/>
                  <atom elementType="C"
                        id="a208"
                        x3="-6.281618"
                        y3="4.022253"
                        z3="3.916643"/>
                  <atom elementType="H"
                        id="a209"
                        x3="-7.206435"
                        y3="5.206691"
                        z3="6.969418"/>
                  <atom elementType="H"
                        id="a210"
                        x3="-4.830945"
                        y3="4.791945"
                        z3="7.426670"/>
                  <atom elementType="H"
                        id="a211"
                        x3="-3.400397"
                        y3="2.928474"
                        z3="7.719395"/>
                  <atom elementType="H"
                        id="a212"
                        x3="-4.300843"
                        y3="3.393341"
                        z3="3.378651"/>
                  <atom elementType="C"
                        id="a213"
                        x3="-2.968379"
                        y3="3.744231"
                        z3="5.768512"/>
                  <atom elementType="C"
                        id="a214"
                        x3="-1.949359"
                        y3="4.003516"
                        z3="4.841550"/>
                  <atom elementType="C"
                        id="a215"
                        x3="-0.612258"
                        y3="3.718088"
                        z3="5.117326"/>
                  <atom elementType="C"
                        id="a216"
                        x3="-0.289180"
                        y3="3.141615"
                        z3="6.363073"/>
                  <atom elementType="C"
                        id="a217"
                        x3="-1.293939"
                        y3="2.846767"
                        z3="7.310188"/>
                  <atom elementType="C"
                        id="a218"
                        x3="-2.613907"
                        y3="3.171581"
                        z3="7.003234"/>
                  <atom elementType="H"
                        id="a219"
                        x3="-2.212017"
                        y3="4.460862"
                        z3="3.887219"/>
                  <atom elementType="C"
                        id="a220"
                        x3="0.465747"
                        y3="3.939831"
                        z3="4.075794"/>
                  <atom elementType="N"
                        id="a221"
                        x3="-0.513472"
                        y3="0.128367"
                        z3="5.627805"/>
                  <atom elementType="C"
                        id="a222"
                        x3="-0.909727"
                        y3="2.200350"
                        z3="8.629063"/>
                  <atom elementType="C"
                        id="a223"
                        x3="0.589686"
                        y3="2.674695"
                        z3="3.212642"/>
                  <atom elementType="H"
                        id="a224"
                        x3="1.426461"
                        y3="4.067280"
                        z3="4.596141"/>
                  <atom elementType="C"
                        id="a225"
                        x3="0.242330"
                        y3="5.202286"
                        z3="3.238109"/>
                  <atom elementType="H"
                        id="a226"
                        x3="0.074983"
                        y3="1.724814"
                        z3="8.480424"/>
                  <atom elementType="C"
                        id="a227"
                        x3="-1.872833"
                        y3="1.094544"
                        z3="9.071326"/>
                  <atom elementType="C"
                        id="a228"
                        x3="-0.723140"
                        y3="3.277537"
                        z3="9.711567"/>
                  <atom elementType="H"
                        id="a229"
                        x3="0.007003"
                        y3="4.033875"
                        z3="9.387095"/>
                  <atom elementType="H"
                        id="a230"
                        x3="-0.365364"
                        y3="2.826638"
                        z3="10.650586"/>
                  <atom elementType="H"
                        id="a231"
                        x3="-1.677757"
                        y3="3.791284"
                        z3="9.910258"/>
                  <atom elementType="H"
                        id="a232"
                        x3="-2.865996"
                        y3="1.490792"
                        z3="9.334772"/>
                  <atom elementType="H"
                        id="a233"
                        x3="-1.470712"
                        y3="0.585363"
                        z3="9.961105"/>
                  <atom elementType="H"
                        id="a234"
                        x3="-1.994049"
                        y3="0.346887"
                        z3="8.272578"/>
                  <atom elementType="H"
                        id="a235"
                        x3="1.111646"
                        y3="5.383854"
                        z3="2.589556"/>
                  <atom elementType="H"
                        id="a236"
                        x3="0.101514"
                        y3="6.081305"
                        z3="3.885491"/>
                  <atom elementType="H"
                        id="a237"
                        x3="-0.639666"
                        y3="5.112506"
                        z3="2.586882"/>
                  <atom elementType="H"
                        id="a238"
                        x3="1.419026"
                        y3="2.768520"
                        z3="2.496440"/>
                  <atom elementType="H"
                        id="a239"
                        x3="-0.342753"
                        y3="2.493631"
                        z3="2.654393"/>
                  <atom elementType="H"
                        id="a240"
                        x3="0.782766"
                        y3="1.795297"
                        z3="3.841790"/>
                  <atom elementType="N"
                        id="a241"
                        x3="1.007756"
                        y3="2.631579"
                        z3="6.599233"/>
                  <atom elementType="C"
                        id="a242"
                        x3="2.078235"
                        y3="3.292945"
                        z3="6.982128"/>
                  <atom elementType="C"
                        id="a243"
                        x3="3.353846"
                        y3="2.726182"
                        z3="7.185025"/>
                  <atom elementType="C"
                        id="a244"
                        x3="3.741724"
                        y3="1.391343"
                        z3="7.019111"/>
                  <atom elementType="N"
                        id="a245"
                        x3="2.944413"
                        y3="0.383058"
                        z3="6.673903"/>
                  <atom elementType="Cu"
                        id="a246"
                        x3="1.125006"
                        y3="0.665726"
                        z3="6.263653"/>
                  <atom elementType="C"
                        id="a247"
                        x3="2.058338"
                        y3="4.814706"
                        z3="7.202698"/>
                  <atom elementType="F"
                        id="a248"
                        x3="0.817205"
                        y3="5.344220"
                        z3="7.293658"/>
                  <atom elementType="C"
                        id="a249"
                        x3="5.230933"
                        y3="1.094288"
                        z3="7.239241"/>
                  <atom elementType="H"
                        id="a250"
                        x3="5.755254"
                        y3="-13.028765"
                        z3="4.312878"/>
                  <atom elementType="F"
                        id="a251"
                        x3="2.697206"
                        y3="5.455088"
                        z3="6.170830"/>
                  <atom elementType="F"
                        id="a252"
                        x3="2.722352"
                        y3="5.159600"
                        z3="8.347944"/>
                  <atom elementType="H"
                        id="a253"
                        x3="4.130590"
                        y3="3.417709"
                        z3="7.493164"/>
                  <atom elementType="F"
                        id="a254"
                        x3="5.824137"
                        y3="0.665477"
                        z3="6.087676"/>
                  <atom elementType="F"
                        id="a255"
                        x3="5.419386"
                        y3="0.122429"
                        z3="8.177150"/>
                  <atom elementType="F"
                        id="a256"
                        x3="5.940488"
                        y3="2.180909"
                        z3="7.659644"/>
                  <atom elementType="C"
                        id="a257"
                        x3="3.399370"
                        y3="-0.943274"
                        z3="6.395429"/>
                  <atom elementType="C"
                        id="a258"
                        x3="3.733005"
                        y3="-1.271762"
                        z3="5.069764"/>
                  <atom elementType="C"
                        id="a259"
                        x3="3.358796"
                        y3="-1.928032"
                        z3="7.401120"/>
                  <atom elementType="C"
                        id="a260"
                        x3="4.030600"
                        y3="-2.596407"
                        z3="4.755664"/>
                  <atom elementType="C"
                        id="a261"
                        x3="3.672713"
                        y3="-0.224286"
                        z3="3.983865"/>
                  <atom elementType="C"
                        id="a262"
                        x3="3.666163"
                        y3="-3.242678"
                        z3="7.046946"/>
                  <atom elementType="C"
                        id="a263"
                        x3="2.913141"
                        y3="-1.551835"
                        z3="8.801984"/>
                  <atom elementType="C"
                        id="a264"
                        x3="4.007906"
                        y3="-3.600799"
                        z3="5.729902"/>
                  <atom elementType="H"
                        id="a265"
                        x3="4.308052"
                        y3="-2.853270"
                        z3="3.731654"/>
                  <atom elementType="C"
                        id="a266"
                        x3="4.948841"
                        y3="-0.204371"
                        z3="3.139803"/>
                  <atom elementType="H"
                        id="a267"
                        x3="3.578701"
                        y3="0.762248"
                        z3="4.462822"/>
                  <atom elementType="C"
                        id="a268"
                        x3="2.394784"
                        y3="-0.459254"
                        z3="3.163205"/>
                  <atom elementType="H"
                        id="a269"
                        x3="3.612562"
                        y3="-4.022699"
                        z3="7.807443"/>
                  <atom elementType="H"
                        id="a270"
                        x3="3.095179"
                        y3="-0.472539"
                        z3="8.920946"/>
                  <atom elementType="C"
                        id="a271"
                        x3="3.703905"
                        y3="-2.273491"
                        z3="9.898995"/>
                  <atom elementType="C"
                        id="a272"
                        x3="1.397456"
                        y3="-1.773152"
                        z3="8.950323"/>
                  <atom elementType="C"
                        id="a273"
                        x3="4.349069"
                        y3="-4.998419"
                        z3="5.390631"/>
                  <atom elementType="H"
                        id="a274"
                        x3="4.945128"
                        y3="0.660424"
                        z3="2.464377"/>
                  <atom elementType="H"
                        id="a275"
                        x3="5.042764"
                        y3="-1.111805"
                        z3="2.526735"/>
                  <atom elementType="H"
                        id="a276"
                        x3="5.836867"
                        y3="-0.138432"
                        z3="3.783064"/>
                  <atom elementType="H"
                        id="a277"
                        x3="2.226653"
                        y3="0.356435"
                        z3="2.449792"/>
                  <atom elementType="H"
                        id="a278"
                        x3="1.516970"
                        y3="-0.517758"
                        z3="3.826510"/>
                  <atom elementType="H"
                        id="a279"
                        x3="2.455939"
                        y3="-1.408591"
                        z3="2.608992"/>
                  <atom elementType="H"
                        id="a280"
                        x3="3.490587"
                        y3="-3.353851"
                        z3="9.913593"/>
                  <atom elementType="H"
                        id="a281"
                        x3="3.433518"
                        y3="-1.868607"
                        z3="10.886559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a271 a1" order="S"/>
                  <bond atomRefs2="a272 a2" order="S"/>
                  <bond atomRefs2="a272 a3" order="S"/>
                  <bond atomRefs2="a272 a4" order="S"/>
                  <bond atomRefs2="a7 a5" order="S"/>
                  <bond atomRefs2="a8 a5" order="S"/>
                  <bond atomRefs2="a273 a5" order="S"/>
                  <bond atomRefs2="a9 a6" order="S"/>
                  <bond atomRefs2="a10 a6" order="S"/>
                  <bond atomRefs2="a273 a6" order="S"/>
                  <bond atomRefs2="a11 a7" order="S"/>
                  <bond atomRefs2="a12 a7" order="S"/>
                  <bond atomRefs2="a11 a9" order="S"/>
                  <bond atomRefs2="a13 a9" order="S"/>
                  <bond atomRefs2="a14 a11" order="S"/>
                  <bond atomRefs2="a15 a14" order="S"/>
                  <bond atomRefs2="a16 a14" order="S"/>
                  <bond atomRefs2="a17 a15" order="S"/>
                  <bond atomRefs2="a18 a15" order="S"/>
                  <bond atomRefs2="a19 a16" order="S"/>
                  <bond atomRefs2="a20 a16" order="S"/>
                  <bond atomRefs2="a21 a17" order="S"/>
                  <bond atomRefs2="a22 a17" order="S"/>
                  <bond atomRefs2="a21 a19" order="S"/>
                  <bond atomRefs2="a23 a19" order="S"/>
                  <bond atomRefs2="a250 a21" order="S"/>
                  <bond atomRefs2="a25 a24" order="S"/>
                  <bond atomRefs2="a221 a24" order="S"/>
                  <bond atomRefs2="a26 a25" order="S"/>
                  <bond atomRefs2="a27 a25" order="S"/>
                  <bond atomRefs2="a28 a25" order="S"/>
                  <bond atomRefs2="a159 a29" order="S"/>
                  <bond atomRefs2="a31 a30" order="S"/>
                  <bond atomRefs2="a33 a30" order="S"/>
                  <bond atomRefs2="a91 a30" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a100 a31" order="S"/>
                  <bond atomRefs2="a66 a32" order="S"/>
                  <bond atomRefs2="a34 a33" order="S"/>
                  <bond atomRefs2="a135 a33" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a37 a34" order="S"/>
                  <bond atomRefs2="a36 a35" order="S"/>
                  <bond atomRefs2="a40 a35" order="S"/>
                  <bond atomRefs2="a102 a36" order="S"/>
                  <bond atomRefs2="a38 a37" order="S"/>
                  <bond atomRefs2="a143 a37" order="S"/>
                  <bond atomRefs2="a39 a38" order="S"/>
                  <bond atomRefs2="a41 a38" order="S"/>
                  <bond atomRefs2="a40 a39" order="S"/>
                  <bond atomRefs2="a44 a39" order="S"/>
                  <bond atomRefs2="a114 a40" order="S"/>
                  <bond atomRefs2="a42 a41" order="S"/>
                  <bond atomRefs2="a151 a41" order="S"/>
                  <bond atomRefs2="a43 a42" order="S"/>
                  <bond atomRefs2="a45 a42" order="S"/>
                  <bond atomRefs2="a44 a43" order="S"/>
                  <bond atomRefs2="a49 a43" order="S"/>
                  <bond atomRefs2="a175 a44" order="S"/>
                  <bond atomRefs2="a67 a45" order="S"/>
                  <bond atomRefs2="a159 a45" order="S"/>
                  <bond atomRefs2="a48 a46" order="S"/>
                  <bond atomRefs2="a97 a46" order="S"/>
                  <bond atomRefs2="a122 a46" order="S"/>
                  <bond atomRefs2="a88 a47" order="S"/>
                  <bond atomRefs2="a101 a47" order="S"/>
                  <bond atomRefs2="a110 a47" order="S"/>
                  <bond atomRefs2="a71 a48" order="S"/>
                  <bond atomRefs2="a160 a48" order="S"/>
                  <bond atomRefs2="a112 a49" order="S"/>
                  <bond atomRefs2="a115 a49" order="S"/>
                  <bond atomRefs2="a54 a50" order="S"/>
                  <bond atomRefs2="a55 a50" order="S"/>
                  <bond atomRefs2="a74 a50" order="S"/>
                  <bond atomRefs2="a57 a51" order="S"/>
                  <bond atomRefs2="a81 a51" order="S"/>
                  <bond atomRefs2="a142 a51" order="S"/>
                  <bond atomRefs2="a120 a52" order="S"/>
                  <bond atomRefs2="a152 a52" order="S"/>
                  <bond atomRefs2="a172 a52" order="S"/>
                  <bond atomRefs2="a113 a53" order="S"/>
                  <bond atomRefs2="a89 a54" order="S"/>
                  <bond atomRefs2="a184 a54" order="S"/>
                  <bond atomRefs2="a84 a55" order="S"/>
                  <bond atomRefs2="a165 a55" order="S"/>
                  <bond atomRefs2="a174 a56" order="S"/>
                  <bond atomRefs2="a58 a57" order="S"/>
                  <bond atomRefs2="a182 a57" order="S"/>
                  <bond atomRefs2="a63 a58" order="S"/>
                  <bond atomRefs2="a146 a58" order="S"/>
                  <bond atomRefs2="a123 a59" order="S"/>
                  <bond atomRefs2="a87 a60" order="S"/>
                  <bond atomRefs2="a108 a60" order="S"/>
                  <bond atomRefs2="a176 a60" order="S"/>
                  <bond atomRefs2="a108 a61" order="S"/>
                  <bond atomRefs2="a152 a62" order="S"/>
                  <bond atomRefs2="a65 a63" order="S"/>
                  <bond atomRefs2="a129 a63" order="S"/>
                  <bond atomRefs2="a75 a64" order="S"/>
                  <bond atomRefs2="a76 a64" order="S"/>
                  <bond atomRefs2="a185 a64" order="S"/>
                  <bond atomRefs2="a66 a65" order="S"/>
                  <bond atomRefs2="a68 a65" order="S"/>
                  <bond atomRefs2="a164 a66" order="S"/>
                  <bond atomRefs2="a85 a68" order="S"/>
                  <bond atomRefs2="a161 a68" order="S"/>
                  <bond atomRefs2="a70 a69" order="S"/>
                  <bond atomRefs2="a86 a69" order="S"/>
                  <bond atomRefs2="a111 a69" order="S"/>
                  <bond atomRefs2="a93 a70" order="S"/>
                  <bond atomRefs2="a160 a70" order="S"/>
                  <bond atomRefs2="a72 a71" order="S"/>
                  <bond atomRefs2="a178 a71" order="S"/>
                  <bond atomRefs2="a119 a72" order="S"/>
                  <bond atomRefs2="a130 a72" order="S"/>
                  <bond atomRefs2="a74 a73" order="S"/>
                  <bond atomRefs2="a96 a73" order="S"/>
                  <bond atomRefs2="a186 a73" order="S"/>
                  <bond atomRefs2="a170 a74" order="S"/>
                  <bond atomRefs2="a77 a75" order="S"/>
                  <bond atomRefs2="a126 a75" order="S"/>
                  <bond atomRefs2="a92 a76" order="S"/>
                  <bond atomRefs2="a145 a76" order="S"/>
                  <bond atomRefs2="a84 a77" order="S"/>
                  <bond atomRefs2="a89 a77" order="S"/>
                  <bond atomRefs2="a124 a78" order="S"/>
                  <bond atomRefs2="a155 a79" order="S"/>
                  <bond atomRefs2="a83 a80" order="S"/>
                  <bond atomRefs2="a105 a80" order="S"/>
                  <bond atomRefs2="a156 a80" order="S"/>
                  <bond atomRefs2="a110 a81" order="S"/>
                  <bond atomRefs2="a150 a81" order="S"/>
                  <bond atomRefs2="a96 a82" order="S"/>
                  <bond atomRefs2="a90 a83" order="S"/>
                  <bond atomRefs2="a158 a83" order="S"/>
                  <bond atomRefs2="a85 a84" order="S"/>
                  <bond atomRefs2="a127 a85" order="S"/>
                  <bond atomRefs2="a99 a86" order="S"/>
                  <bond atomRefs2="a158 a86" order="S"/>
                  <bond atomRefs2="a149 a88" order="S"/>
                  <bond atomRefs2="a177 a88" order="S"/>
                  <bond atomRefs2="a183 a89" order="S"/>
                  <bond atomRefs2="a101 a90" order="S"/>
                  <bond atomRefs2="a166 a90" order="S"/>
                  <bond atomRefs2="a125 a92" order="S"/>
                  <bond atomRefs2="a155 a92" order="S"/>
                  <bond atomRefs2="a97 a93" order="S"/>
                  <bond atomRefs2="a157 a93" order="S"/>
                  <bond atomRefs2="a158 a94" order="S"/>
                  <bond atomRefs2="a98 a95" order="S"/>
                  <bond atomRefs2="a102 a95" order="S"/>
                  <bond atomRefs2="a117 a95" order="S"/>
                  <bond atomRefs2="a174 a96" order="S"/>
                  <bond atomRefs2="a187 a97" order="S"/>
                  <bond atomRefs2="a107 a98" order="S"/>
                  <bond atomRefs2="a118 a98" order="S"/>
                  <bond atomRefs2="a101 a99" order="S"/>
                  <bond atomRefs2="a163 a99" order="S"/>
                  <bond atomRefs2="a103 a102" order="S"/>
                  <bond atomRefs2="a106 a103" order="S"/>
                  <bond atomRefs2="a114 a103" order="S"/>
                  <bond atomRefs2="a112 a104" order="S"/>
                  <bond atomRefs2="a107 a106" order="S"/>
                  <bond atomRefs2="a133 a106" order="S"/>
                  <bond atomRefs2="a141 a107" order="S"/>
                  <bond atomRefs2="a121 a108" order="S"/>
                  <bond atomRefs2="a110 a109" order="S"/>
                  <bond atomRefs2="a166 a109" order="S"/>
                  <bond atomRefs2="a182 a109" order="S"/>
                  <bond atomRefs2="a176 a112" order="S"/>
                  <bond atomRefs2="a119 a113" order="S"/>
                  <bond atomRefs2="a134 a113" order="S"/>
                  <bond atomRefs2="a116 a114" order="S"/>
                  <bond atomRefs2="a121 a116" order="S"/>
                  <bond atomRefs2="a175 a116" order="S"/>
                  <bond atomRefs2="a189 a119" order="S"/>
                  <bond atomRefs2="a133 a121" order="S"/>
                  <bond atomRefs2="a130 a122" order="S"/>
                  <bond atomRefs2="a188 a122" order="S"/>
                  <bond atomRefs2="a124 a123" order="S"/>
                  <bond atomRefs2="a128 a123" order="S"/>
                  <bond atomRefs2="a135 a124" order="S"/>
                  <bond atomRefs2="a126 a125" order="S"/>
                  <bond atomRefs2="a180 a125" order="S"/>
                  <bond atomRefs2="a127 a126" order="S"/>
                  <bond atomRefs2="a129 a127" order="S"/>
                  <bond atomRefs2="a131 a128" order="S"/>
                  <bond atomRefs2="a164 a128" order="S"/>
                  <bond atomRefs2="a181 a129" order="S"/>
                  <bond atomRefs2="a190 a130" order="S"/>
                  <bond atomRefs2="a132 a131" order="S"/>
                  <bond atomRefs2="a136 a131" order="S"/>
                  <bond atomRefs2="a135 a132" order="S"/>
                  <bond atomRefs2="a143 a132" order="S"/>
                  <bond atomRefs2="a138 a133" order="S"/>
                  <bond atomRefs2="a137 a134" order="S"/>
                  <bond atomRefs2="a178 a134" order="S"/>
                  <bond atomRefs2="a139 a136" order="S"/>
                  <bond atomRefs2="a169 a136" order="S"/>
                  <bond atomRefs2="a149 a137" order="S"/>
                  <bond atomRefs2="a154 a137" order="S"/>
                  <bond atomRefs2="a140 a139" order="S"/>
                  <bond atomRefs2="a144 a139" order="S"/>
                  <bond atomRefs2="a143 a140" order="S"/>
                  <bond atomRefs2="a151 a140" order="S"/>
                  <bond atomRefs2="a147 a144" order="S"/>
                  <bond atomRefs2="a173 a144" order="S"/>
                  <bond atomRefs2="a148 a147" order="S"/>
                  <bond atomRefs2="a152 a147" order="S"/>
                  <bond atomRefs2="a151 a148" order="S"/>
                  <bond atomRefs2="a159 a148" order="S"/>
                  <bond atomRefs2="a150 a149" order="S"/>
                  <bond atomRefs2="a153 a150" order="S"/>
                  <bond atomRefs2="a156 a155" order="S"/>
                  <bond atomRefs2="a179 a156" order="S"/>
                  <bond atomRefs2="a163 a160" order="S"/>
                  <bond atomRefs2="a162 a161" order="S"/>
                  <bond atomRefs2="a165 a161" order="S"/>
                  <bond atomRefs2="a164 a162" order="S"/>
                  <bond atomRefs2="a169 a162" order="S"/>
                  <bond atomRefs2="a177 a163" order="S"/>
                  <bond atomRefs2="a167 a165" order="S"/>
                  <bond atomRefs2="a179 a166" order="S"/>
                  <bond atomRefs2="a168 a167" order="S"/>
                  <bond atomRefs2="a170 a167" order="S"/>
                  <bond atomRefs2="a169 a168" order="S"/>
                  <bond atomRefs2="a173 a168" order="S"/>
                  <bond atomRefs2="a171 a170" order="S"/>
                  <bond atomRefs2="a172 a171" order="S"/>
                  <bond atomRefs2="a174 a171" order="S"/>
                  <bond atomRefs2="a173 a172" order="S"/>
                  <bond atomRefs2="a176 a175" order="S"/>
                  <bond atomRefs2="a178 a177" order="S"/>
                  <bond atomRefs2="a180 a179" order="S"/>
                  <bond atomRefs2="a181 a180" order="S"/>
                  <bond atomRefs2="a182 a181" order="S"/>
                  <bond atomRefs2="a192 a191" order="S"/>
                  <bond atomRefs2="a196 a191" order="S"/>
                  <bond atomRefs2="a203 a191" order="S"/>
                  <bond atomRefs2="a193 a192" order="S"/>
                  <bond atomRefs2="a197 a192" order="S"/>
                  <bond atomRefs2="a194 a193" order="S"/>
                  <bond atomRefs2="a198 a193" order="S"/>
                  <bond atomRefs2="a195 a194" order="S"/>
                  <bond atomRefs2="a199 a194" order="S"/>
                  <bond atomRefs2="a196 a195" order="S"/>
                  <bond atomRefs2="a200 a195" order="S"/>
                  <bond atomRefs2="a201 a196" order="S"/>
                  <bond atomRefs2="a208 a202" order="S"/>
                  <bond atomRefs2="a204 a203" order="S"/>
                  <bond atomRefs2="a208 a203" order="S"/>
                  <bond atomRefs2="a205 a204" order="S"/>
                  <bond atomRefs2="a209 a204" order="S"/>
                  <bond atomRefs2="a206 a205" order="S"/>
                  <bond atomRefs2="a210 a205" order="S"/>
                  <bond atomRefs2="a207 a206" order="S"/>
                  <bond atomRefs2="a213 a206" order="S"/>
                  <bond atomRefs2="a208 a207" order="S"/>
                  <bond atomRefs2="a212 a207" order="S"/>
                  <bond atomRefs2="a218 a211" order="S"/>
                  <bond atomRefs2="a214 a213" order="S"/>
                  <bond atomRefs2="a218 a213" order="S"/>
                  <bond atomRefs2="a215 a214" order="S"/>
                  <bond atomRefs2="a219 a214" order="S"/>
                  <bond atomRefs2="a216 a215" order="S"/>
                  <bond atomRefs2="a220 a215" order="S"/>
                  <bond atomRefs2="a217 a216" order="S"/>
                  <bond atomRefs2="a241 a216" order="S"/>
                  <bond atomRefs2="a218 a217" order="S"/>
                  <bond atomRefs2="a222 a217" order="S"/>
                  <bond atomRefs2="a223 a220" order="S"/>
                  <bond atomRefs2="a224 a220" order="S"/>
                  <bond atomRefs2="a225 a220" order="S"/>
                  <bond atomRefs2="a246 a221" order="S"/>
                  <bond atomRefs2="a226 a222" order="S"/>
                  <bond atomRefs2="a227 a222" order="S"/>
                  <bond atomRefs2="a228 a222" order="S"/>
                  <bond atomRefs2="a238 a223" order="S"/>
                  <bond atomRefs2="a239 a223" order="S"/>
                  <bond atomRefs2="a240 a223" order="S"/>
                  <bond atomRefs2="a235 a225" order="S"/>
                  <bond atomRefs2="a236 a225" order="S"/>
                  <bond atomRefs2="a237 a225" order="S"/>
                  <bond atomRefs2="a232 a227" order="S"/>
                  <bond atomRefs2="a233 a227" order="S"/>
                  <bond atomRefs2="a234 a227" order="S"/>
                  <bond atomRefs2="a229 a228" order="S"/>
                  <bond atomRefs2="a230 a228" order="S"/>
                  <bond atomRefs2="a231 a228" order="S"/>
                  <bond atomRefs2="a242 a241" order="S"/>
                  <bond atomRefs2="a246 a241" order="S"/>
                  <bond atomRefs2="a243 a242" order="S"/>
                  <bond atomRefs2="a247 a242" order="S"/>
                  <bond atomRefs2="a244 a243" order="S"/>
                  <bond atomRefs2="a253 a243" order="S"/>
                  <bond atomRefs2="a245 a244" order="S"/>
                  <bond atomRefs2="a249 a244" order="S"/>
                  <bond atomRefs2="a246 a245" order="S"/>
                  <bond atomRefs2="a257 a245" order="S"/>
                  <bond atomRefs2="a248 a247" order="S"/>
                  <bond atomRefs2="a251 a247" order="S"/>
                  <bond atomRefs2="a252 a247" order="S"/>
                  <bond atomRefs2="a254 a249" order="S"/>
                  <bond atomRefs2="a255 a249" order="S"/>
                  <bond atomRefs2="a256 a249" order="S"/>
                  <bond atomRefs2="a258 a257" order="S"/>
                  <bond atomRefs2="a259 a257" order="S"/>
                  <bond atomRefs2="a260 a258" order="S"/>
                  <bond atomRefs2="a261 a258" order="S"/>
                  <bond atomRefs2="a262 a259" order="S"/>
                  <bond atomRefs2="a263 a259" order="S"/>
                  <bond atomRefs2="a264 a260" order="S"/>
                  <bond atomRefs2="a265 a260" order="S"/>
                  <bond atomRefs2="a266 a261" order="S"/>
                  <bond atomRefs2="a267 a261" order="S"/>
                  <bond atomRefs2="a268 a261" order="S"/>
                  <bond atomRefs2="a264 a262" order="S"/>
                  <bond atomRefs2="a269 a262" order="S"/>
                  <bond atomRefs2="a270 a263" order="S"/>
                  <bond atomRefs2="a271 a263" order="S"/>
                  <bond atomRefs2="a272 a263" order="S"/>
                  <bond atomRefs2="a273 a264" order="S"/>
                  <bond atomRefs2="a274 a266" order="S"/>
                  <bond atomRefs2="a275 a266" order="S"/>
                  <bond atomRefs2="a276 a266" order="S"/>
                  <bond atomRefs2="a277 a268" order="S"/>
                  <bond atomRefs2="a278 a268" order="S"/>
                  <bond atomRefs2="a279 a268" order="S"/>
                  <bond atomRefs2="a280 a271" order="S"/>
                  <bond atomRefs2="a281 a271" order="S"/>
               </bondArray>
               <formula concise="C179H92CuF6N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">2459.649140</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C124H38.C53H51F6N2.C2H3N.Cu/c1-3-42-29-43-12-11-41-15-17-56-62-25-26-65-64-24-21-60-55-6-2-5-54-59-20-23-61-57-18-16-46-32-49-34-50-33-47-30-44-13-9-39-7-8-40-10-14-45-31-48-35-51-36-52-37-68-70-38-69-67-28-27-66-63-22-19-58-53(4-1)71(42)101-77(43)74(41)86(56)114-115(101)89(58)93(63)119-118(114)92(62)95(65)120-121-94(64)91(60)117-110(85(54)55)116-90(59)88(61)112(100(70)113(116)99(69)124(117)123(121)97(67)96(66)122(119)120)111-87(57)78(46)104-81(49)107-82(50)105-79(47)102-75(44)72(39)73(40)76(45)103(102)80(48)106(105)83(51)108(107)84(52)109(104)98(68)111;1-32(2)44-27-42(40-23-19-38(20-24-40)36-15-11-9-12-16-36)28-45(33(3)4)50(44)60-48(52(54,55)56)31-49(53(57,58)59)61-51-46(34(5)6)29-43(30-47(51)35(7)8)41-25-21-39(22-26-41)37-17-13-10-14-18-37;1-2-3;/h1-38H;9-35H,1-8H3;1H3;/q;-2;;+2/rC124H38.C55H54CuF6N3/c1-3-42-29-43-12-11-41-15-17-56-62-25-26-65-64-24-21-60-55-6-2-5-54-59-20-23-61-57-18-16-46-32-49-34-50-33-47-30-44-13-9-39-7-8-40-10-14-45-31-48-35-51-36-52-37-68-70-38-69-67-28-27-66-63-22-19-58-53(4-1)71(42)101-77(43)74(41)86(56)114-115(101)89(58)93(63)119-118(114)92(62)95(65)120-121-94(64)91(60)117-110(85(54)55)116-90(59)88(61)112(100(70)113(116)99(69)124(117)123(121)97(67)96(66)122(119)120)111-87(57)78(46)104-81(49)107-82(50)105-79(47)102-75(44)72(39)73(40)76(45)103(102)80(48)106(105)83(51)108(107)84(52)109(104)98(68)111;1-10-63-56-64(52-46(34(2)3)29-44(30-47(52)35(4)5)42-25-21-40(22-26-42)38-17-13-11-14-18-38)50(54(57,58)59)33-51(55(60,61)62)65(56)53-48(36(6)7)31-45(32-49(53)37(8)9)43-27-23-41(24-28-43)39-19-15-12-16-20-39/h1-38H;11-37H,1-9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:98,96,107,95,73,174,122,130,97,119,60,108,93,113,112,76,49,64,31,54,52,30,89,152,45,159,124,123,133,69,137,155,158,80,150,51,58,66,46,72,176,106,121,70,134,92,86,149,156,83,81,57,102,74,171,43,75,36,50,172,77,42,33,147,148,135,128,63,164,65,103,48,71,175,160,178,116,125,99,88,179,90,110,182,170,44,126,84,35,55,173,41,34,144,151,132,131,129,162,68,114,163,177,180,101,47,166,109,181,167,127,85,161,39,40,165,168,38,37,140,139,143,136,169;223,225,227,228,266,268,271,272,194,21,193,195,17,19,192,196,15,16,204,208,7,9,205,207,5,6,214,218,260,262,243,220,222,261,263,191,14,203,11,206,273,213,264,215,217,258,259,242,244,216,257,247,249,248,251,252,254,255,256,241,245;25,24,221;246/E:;(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)(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);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,73.3,74.3,75.3,76.3,77.3,78.3,79.3,80.3,81.3,82.3,83.3,84.3,85.3,86.3,87.3,88.3,89.3,90.3,91.3,92.3,93.3,94.3,95.3,96.3,97.3,98.3,99.3,100.3,101.3,102.3,103.3,104.3,105.3,106.3,107.3,108.3,109.3,110.3,111.3,112.3,113.3,114.3,115.3,116.3,117.3,118.3,119.3,120.3,121.3,122.3,123.3,124.3;9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,60-1,61-1;2.2,3.1;/rA:281nHHHHC3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC2CHHHHC3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3C3HC3HHC3C3C3C3HC3C3C3C3C3C3C3C3C3C3HHC3C3HC3C3C3C3HC3C3C3HC3C3HC3C3C3C3C3HC3C3C3HHC3C3C3C3C3HC3C3C3HC3HHC3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HHC3C3HHC3C3C3C3C3C3HHC3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3C3C3HHHHHHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HCN2CCHCHCCHHHHHHHHHHHHNC3C3C3NCuCFCHFFHFFFC3C3C3C3CC3CC3HCHCHHCCC3HHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;;s24;s25;s25;s25;;;s30;;s30;s33;s34;s31s35;s34;s37;s38;s35s39;s38;s41;s42;s39s43;s42;;;s46;s43;;;;;s50;s50;;s51;s57;;;;;s58;;s63;s32s65;s45;s65;;s69;s48;s71;;s50s73;s64;s64;s75;;;;s51;;s80;s55s77;s68s84;s69;s60;s47;s54s77;s83;s30;s76;s70;;;s73s82;s46s93;s95;s86;s31;s47s90s99;s36s95;s102;;s80;s103;s98s106;s60s61;;s47s81s109;s69;s49s104;s53;s40s103;s49;s114;s95;s98;s72s113;s52;s108s116;s46;s59;s78s123;s92;s75s125;s85s126;s123;s63s127;s72s122;s128;s131;s106s121;s113;s33s124s132;s131;s134;s133;s136;s139;s107;s51;s37s132s140;s139;s76;s58;s144;s147;s88s137;s81s149;s41s140s148;s52s62s147;s150;s137;s79s92;s80s155;s93;s83s86s94;s29s45s148;s48s70;s68;s161;s99s160;s66s128s162;s55s161;s90s109;s165;s167;s136s162s168;s74s167;s170;s52s171;s144s168s172;s56s96s171;s44s116;s60s112s175;s88s163;s71s134s177;s156s166;s125s179;s129s180;s57s109s181;s89;s54;s64;s73;s97;s122;s119;s130;;s191;s192;s193;s194;s191s195;s192;s193;s194;s195;s196;;s191;s203;s204;s205;s206;s202s203s207;s204;s205;;s207;s206;s213;s214;s215;s216;s211s213s217;s214;s215;s24;s217;s220;s220;s220;s222;s222;s222;s228;s228;s228;s227;s227;s227;s225;s225;s225;s223;s223;s223;s216;s241;s242;s243;s244;s221s241s245;s242;s247;s244;s21;s247;s247;s243;s249;s249;s249;s245;s257;s257;s258;s258;s259;s259;s260s262;s260;s261;s261;s261;s262;s263;s1s263;s2s3s4s263;s5s6s264;s266;s266;s266;s268;s268;s268;s271;s271;/rC:4.7858,-2.1376,9.7502;.8421,-1.2172,8.1767;1.0502,-1.4263,9.9363;1.1505,-2.8418,8.8441;5.11,-5.7683,6.2868;3.936,-5.6088,4.1898;5.3922,-7.1028,6.0268;5.5051,-5.3032,7.1917;4.2192,-6.9499,3.9277;3.3412,-5.0422,3.4698;4.9253,-7.7323,4.8595;6.004,-7.666,6.7337;3.8397,-7.4074,3.0108;5.1461,-9.183,4.6779;5.0432,-10.0407,5.7898;5.463,-9.7449,3.4299;5.2611,-11.4114,5.665;4.7662,-9.6287,6.7617;5.6772,-11.1185,3.3083;5.5724,-9.0972,2.5597;5.5812,-11.9566,4.4199;5.1743,-12.0559,6.5421;5.9384,-11.5459,2.3447;-1.5842,.2635,5.1918;-2.9068,.4557,4.6603;-3.255,1.4635,4.9322;-3.5992,-.2893,5.0789;-2.8914,.3586,3.565;-5.9246,9.5617,0;-8.6087,.0528,0;-9.9878,.0559,0;-1.9401,-.8894,0;-7.8684,1.2479,0;-8.5737,2.4808,0;-10.0049,2.4826,0;-10.7218,1.2522,0;-7.8539,3.7168,0;-8.5616,4.9415,0;-9.9947,4.9451,0;-10.7087,3.7251,0;-7.8475,6.1783,0;-8.5548,7.4141,0;-10.0034,7.4213,0;-10.7044,6.1862,0;-7.8138,8.6077,0;5.0464,-13.5435,0;2.8922,-7.3982,0;4.3332,-12.3054,0;-10.7449,8.6215,0;2.8791,4.9003,0;.0547,-4.9474,0;-2.1425,8.5915,0;-1.0186,-12.343,0;4.2946,4.8588,0;2.1615,3.6819,0;.2659,9.5536,0;.7405,-3.7273,0;.0556,-2.4902,0;-3.8082,-.9199,0;-14.2796,7.4008,0;-16.0613,6.2225,0;-4.024,9.5577,0;.7159,-1.2721,0;6.4424,1.1594,0;;-1.3944,.0461,0;-8.3183,9.5713,0;.7244,1.2208,0;7.1603,-9.8583,0;6.4787,-11.0698,0;2.9047,-12.3082,0;2.1965,-13.5488,0;2.8563,7.3842,0;2.1699,6.156,0;5.0141,1.198,0;7.131,-.0164,0;4.2997,2.4316,0;-6.1975,-.9137,0;8.2262,-2.4634,0;7.1476,-4.9326,0;.7391,-6.1777,0;2.7141,9.5272,0;6.4704,-6.1647,0;2.87,2.4364,0;2.1538,1.212,0;6.476,-8.6183,0;-14.8104,8.355,0;2.1883,-8.6275,0;4.9768,3.675,0;5.0269,-6.1668,0;-8.1041,-.9107,0;6.4444,-1.2677,0;7.1646,-12.3305,0;8.2493,-7.3911,0;-12.9326,.0736,0;2.1653,8.5842,0;6.48,-13.5111,0;-14.3333,.1013,0;5.0338,-8.6216,0;-10.4996,-.9042,0;4.3239,-7.3949,0;-12.1777,1.2533,0;-12.8642,2.5028,0;-12.6681,9.5694,0;8.2395,-4.9242,0;-14.3002,2.5261,0;-15.0138,1.3041,0;-14.9693,6.2258,0;2.8862,-4.9453,0;2.1824,-6.1729,0;8.2522,-9.8573,0;-12.126,8.6219,0;.0735,-12.3443,0;-12.1422,3.7272,0;-10.2335,9.5816,0;-12.8447,4.9565,0;-12.4409,-.8973,0;-14.8857,-.84,0;.7626,-13.5221,0;-1.6311,9.5511,0;-14.2827,4.9677,0;4.3185,-14.7477,0;-4.3101,.0448,0;-5.6879,.047,0;5.0058,-1.2575,0;4.2949,-.0273,0;2.8612,-.0251,0;-3.5704,1.2386,0;2.1546,-1.2553,0;2.929,-14.7503,0;-4.2764,2.472,0;-5.7078,2.4755,0;-14.9752,3.7633,0;.7543,-11.0812,0;-6.4208,1.2456,0;-3.5596,3.7077,0;.0675,-9.8728,0;-16.0673,3.771,0;-4.2696,4.9301,0;-5.704,4.9343,0;-16.1052,1.327,0;-1.0372,-4.9464,0;-6.4201,3.7136,0;-3.5506,6.1663,0;8.2225,-.0103,0;-1.0316,-2.5342,0;-4.257,7.3982,0;-5.704,7.4024,0;.7463,-8.6305,0;.0588,-7.4093,0;-6.4165,6.1731,0;-3.5193,8.5947,0;-1.0331,-7.4109,0;-1.0244,-9.8755,0;7.1345,-2.4743,0;6.4568,-3.7123,0;8.2566,-12.3256,0;7.1573,-7.3942,0;-6.4359,8.6019,0;5.0392,-11.077,0;.0133,2.4587,0;-1.4116,2.4708,0;4.3298,-9.8488,0;-2.1191,1.2356,0;.7287,3.6905,0;4.3163,-4.9423,0;.0221,4.9197,0;-1.4079,4.9247,0;-2.124,3.7047,0;.7425,6.1558,0;.0419,7.3977,0;-1.4098,7.3941,0;-2.1199,6.1648,0;.7739,8.5926,0;-12.1311,6.1849,0;-12.8488,7.4168,0;2.898,-9.8519,0;2.1939,-11.0825,0;5.0148,-3.7107,0;4.3028,-2.4858,0;2.8702,-2.485,0;2.1774,-3.7177,0;6.0633,3.711,0;4.8739,5.7785,0;7.0082,2.0878,0;3.9434,7.4112,0;7.0245,-14.458,0;4.861,-15.6956,0;.2216,-14.4709,0;2.3901,-15.7003,0;-8.5863,4.704,4.6984;-9.5015,4.4235,5.7311;-10.8689,4.6285,5.5559;-11.3528,5.1156,4.3391;-10.4561,5.3936,3.3068;-9.0867,5.1904,3.4786;-9.1391,4.0199,6.6781;-11.5588,4.4035,6.372;-12.4219,5.2792,4.1949;-10.8315,5.7941,2.3689;-8.3971,5.444,2.6729;-6.6838,3.7813,2.9299;-7.1393,4.5019,4.9235;-6.5811,4.7762,6.1854;-5.2366,4.5436,6.4444;-4.3823,4.0333,5.4517;-4.9297,3.7961,4.1756;-6.2816,4.0223,3.9166;-7.2064,5.2067,6.9694;-4.8309,4.7919,7.4267;-3.4004,2.9285,7.7194;-4.3008,3.3933,3.3787;-2.9684,3.7442,5.7685;-1.9494,4.0035,4.8415;-.6123,3.7181,5.1173;-.2892,3.1416,6.3631;-1.2939,2.8468,7.3102;-2.6139,3.1716,7.0032;-2.212,4.4609,3.8872;.4657,3.9398,4.0758;-.5135,.1284,5.6278;-.9097,2.2003,8.6291;.5897,2.6747,3.2126;1.4265,4.0673,4.5961;.2423,5.2023,3.2381;.075,1.7248,8.4804;-1.8728,1.0945,9.0713;-.7231,3.2775,9.7116;.007,4.0339,9.3871;-.3654,2.8266,10.6506;-1.6778,3.7913,9.9103;-2.866,1.4908,9.3348;-1.4707,.5854,9.9611;-1.994,.3469,8.2726;1.1116,5.3839,2.5896;.1015,6.0813,3.8855;-.6397,5.1125,2.5869;1.419,2.7685,2.4964;-.3428,2.4936,2.6544;.7828,1.7953,3.8418;1.0078,2.6316,6.5992;2.0782,3.2929,6.9821;3.3538,2.7262,7.185;3.7417,1.3913,7.0191;2.9444,.3831,6.6739;1.125,.6657,6.2637;2.0583,4.8147,7.2027;.8172,5.3442,7.2937;5.2309,1.0943,7.2392;5.7553,-13.0288,4.3129;2.6972,5.4551,6.1708;2.7224,5.1596,8.3479;4.1306,3.4177,7.4932;5.8241,.6655,6.0877;5.4194,.1224,8.1771;5.9405,2.1809,7.6596;3.3994,-.9433,6.3954;3.733,-1.2718,5.0698;3.3588,-1.928,7.4011;4.0306,-2.5964,4.7557;3.6727,-.2243,3.9839;3.6662,-3.2427,7.0469;2.9131,-1.5518,8.802;4.0079,-3.6008,5.7299;4.3081,-2.8533,3.7317;4.9488,-.2044,3.1398;3.5787,.7622,4.4628;2.3948,-.4593,3.1632;3.6126,-4.0227,7.8074;3.0952,-.4725,8.9209;3.7039,-2.2735,9.899;1.3975,-1.7732,8.9503;4.3491,-4.9984,5.3906;4.9451,.6604,2.4644;5.0428,-1.1118,2.5267;5.8369,-.1384,3.7831;2.2267,.3564,2.4498;1.517,-.5178,3.8265;2.4559,-1.4086,2.609;3.4906,-3.3539,9.9136;3.4335,-1.8686,10.8866;/R:/0/N:98,96,107,95,73,174,122,130,97,119,60,108,93,113,112,76,49,64,31,54,52,30,89,152,45,159,124,123,133,69,137,155,158,80,150,51,58,66,46,72,176,106,121,70,134,92,86,149,156,83,81,57,102,74,171,43,75,36,50,172,77,42,33,147,148,135,128,63,164,65,103,48,71,175,160,178,116,125,99,88,179,90,110,182,170,44,126,84,35,55,173,41,34,144,151,132,131,129,162,68,114,163,177,180,101,47,166,109,181,167,127,85,161,39,40,165,168,38,37,140,139,143,136,169;25,223,225,227,228,266,268,271,272,24,194,21,193,195,17,19,192,196,15,16,204,208,7,9,205,207,5,6,214,218,260,262,243,220,222,261,263,191,14,203,11,206,273,213,264,215,217,258,259,242,244,216,257,247,249,246,248,251,252,254,255,256,221,241,245/E:;(2,3,4,5,6,7,8,9)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30,31,32)(34,35,36,37)(38,39)(40,41)(42,43)(44,45)(46,47,48,49)(50,51)(52,53)(54,55)(57,58,59,60,61,62)(64,65)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.3,58.3,59.3,60.3,61.3,62.3,63.3,64.3,65.3,66.3,67.3,68.3,69.3,70.3,71.3,72.3,73.3,74.3,75.3,76.3,77.3,78.3,79.3,80.3,81.3,82.3,83.3,84.3,85.3,86.3,87.3,88.3,89.3,90.3,91.3,92.3,93.3,94.3,95.3,96.3,97.3,98.3,99.3,100.3,101.3,102.3,103.3,104.3,105.3,106.3,107.3,108.3,109.3,110.3,111.3,112.3,113.3,114.3,115.3,116.3,117.3,118.3,119.3,120.3,121.3,122.3,123.3,124.3;10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,56.3,63.2</scalar>
               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>147182.88635500</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>1843.22319400</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>305320.20292997</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="281">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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="281">H H H H C C C H C H C H H C C C C H C H C H H C C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H H N C C C N Cu C F C H F F H F F F C C C C C C C C H C H C H H C C C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="281">-0.06719913 -0.10369481 -0.06853730 -0.07533574 0.05005471 0.04935975 0.05128629 -0.05708312 0.04982423 -0.06887856 -0.00281842 -0.05632689 -0.07526345 -0.00063985 0.04828029 0.04494143 0.05490885 -0.05821824 0.04991597 -0.08597442 0.05273462 -0.05175070 -0.09278375 0.13283982 0.25721093 -0.05423674 -0.00799089 -0.03036659 -0.04401609 0.06160691 0.06143982 -0.05430997 -0.00406158 -0.00623388 -0.00657003 -0.00256332 -0.00477571 0.00031957 -0.00008847 -0.00346135 -0.00245738 -0.00125776 -0.00203532 0.00409304 0.06195526 0.00072530 -0.00329919 -0.00520435 0.05980333 0.00058579 0.05669063 0.06230749 -0.04429803 0.06127783 -0.00119059 -0.04636847 0.00259775 0.05683827 -0.04537351 0.05943423 -0.04304824 -0.04413455 0.00275711 0.06447159 0.00317675 0.05319539 -0.04411511 0.00010310 0.06174928 0.01203678 -0.00894242 -0.00250001 0.05962715 0.00227663 0.01026074 0.06985334 -0.00057043 -0.04371144 -0.04192365 0.06045507 0.00054196 -0.04199023 0.00203081 -0.00217457 0.00181051 0.00733297 -0.04335599 -0.00819474 0.06236470 -0.00623166 -0.04448345 0.00722621 0.06488723 -0.04220673 0.05829054 0.06919263 0.06443613 0.06505647 -0.00136843 -0.04436193 -0.00162424 -0.00564755 -0.01075714 -0.04254707 -0.04204037 -0.00086988 0.06089911 0.06059234 -0.00399848 -0.00732248 -0.04295029 0.06305179 0.05776378 -0.00653564 -0.04529188 -0.00584547 -0.04676621 -0.04324256 0.05909454 -0.04418899 -0.00063471 0.06025150 0.06343625 0.06273614 0.00539021 0.00472935 0.00502168 -0.00373141 0.00430539 0.05958760 -0.00606115 -0.00530783 0.05817677 -0.00102035 -0.00197250 -0.00752547 0.05513419 -0.04361292 -0.00635663 -0.00565176 -0.04409954 -0.04317319 -0.00277004 -0.00715729 -0.04102519 -0.04849969 -0.00371636 -0.00384428 0.00007328 0.05647761 -0.00619889 0.06183122 -0.04325991 -0.04403903 0.06177625 0.00171368 -0.04322273 0.06069662 0.06220627 0.00076933 0.00671739 -0.00251292 -0.00169202 -0.00012719 0.00265715 -0.00399469 0.00464615 0.00035498 -0.00686007 0.00081212 -0.00061225 -0.00147647 -0.00553093 0.05982665 -0.00319841 0.00081234 -0.00613144 -0.00912288 -0.00726114 -0.00288859 -0.00063392 -0.00683451 -0.04436251 -0.04482390 -0.04535827 -0.04634617 -0.04317667 -0.04471332 -0.04419103 -0.04467280 -0.00081246 0.04885718 0.05592999 0.05488532 0.05126007 0.04650183 -0.05728034 -0.05131146 -0.05557700 -0.09235085 -0.08302513 -0.07723188 -0.00232673 0.05267344 0.05168349 0.00324884 0.05048397 0.05005254 -0.05474775 -0.05526098 -0.06287793 -0.07089907 0.00012244 0.04201784 0.01274412 0.07404389 0.00894605 0.04697768 -0.06947849 0.11755209 -0.34032009 0.11325269 0.20269458 -0.08102678 0.20810834 -0.10311917 0.21286975 0.21450097 -0.06992588 -0.06824975 -0.07440479 -0.07127427 -0.06712935 -0.07966863 -0.08892678 -0.07057647 -0.09394210 -0.09157596 -0.09638001 -0.09935056 -0.29235088 0.11350154 0.00742360 0.10918670 -0.32028356 0.76255196 0.59849542 -0.26467939 0.59831598 -0.05529852 -0.26126346 -0.25634211 -0.03973460 -0.27403752 -0.27101020 -0.24779378 0.05517583 0.01292114 0.01333648 0.03977005 0.11545372 0.03941971 0.12006792 -0.00825179 -0.07001350 0.20551192 -0.09249896 0.19946940 -0.06512675 -0.08083662 0.21591511 0.21026703 0.00111536 -0.09541820 -0.09644917 -0.06552504 -0.09468936 -0.09933982 -0.09564152 -0.07223106 -0.06813803</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="281">-0.05391844 -0.11195946 -0.04190841 -0.06839977 0.03930086 0.04266038 0.03579257 -0.03813615 0.04818764 -0.05241606 -0.01419403 -0.03517045 -0.04898003 -0.00998355 0.03518505 0.04936736 0.02806387 -0.03500732 0.05451619 -0.05736567 0.03553796 -0.02023486 -0.04201266 0.24106996 0.23037495 -0.02584581 0.03252878 -0.00446002 -0.00918807 0.03447513 0.03422130 -0.01948640 -0.00965521 -0.00809980 -0.00689366 -0.00827062 -0.01228287 -0.01414831 -0.01568925 -0.00819656 -0.01396506 -0.01136924 -0.01477259 -0.01927515 0.03497963 -0.01153787 -0.01000070 -0.01190858 0.03135093 -0.00945479 0.03465765 0.03556248 -0.01419673 0.03496912 -0.01399538 -0.01241448 -0.00471512 0.03327542 -0.01095338 0.03208451 -0.01207444 -0.00970772 -0.01000449 0.02492357 -0.00587802 0.02866698 -0.00902559 -0.01309064 0.02893532 -0.01946583 -0.00897468 -0.00891725 0.03166940 -0.01247111 -0.01438870 0.03597556 -0.00919900 -0.00869423 -0.00797803 0.03786295 -0.00696079 -0.00942462 -0.00638106 -0.01157089 -0.01671035 -0.01354886 -0.01224502 -0.00958214 0.03555610 -0.00986410 -0.01033232 -0.01140651 0.02441826 -0.00873907 0.03141597 0.04011862 0.02930001 0.03579345 -0.01629658 -0.01033225 -0.01067953 -0.01173399 -0.01058025 -0.00988518 -0.00986891 -0.00719920 0.03459711 0.03304304 -0.00797209 -0.00986711 -0.00837737 0.03639579 0.03101182 -0.00954178 -0.01066324 -0.01080414 -0.01415357 -0.01237151 0.03152053 -0.00938741 -0.00742408 0.03435141 0.03433059 0.03521481 -0.01668413 -0.01928919 -0.01734884 -0.01131090 -0.01545000 0.03385829 -0.01020894 -0.00993247 0.03592831 -0.00776808 -0.00871872 -0.01122903 0.03281674 -0.01217988 -0.00887343 -0.01082361 -0.01492214 -0.01190844 -0.01251061 -0.00723577 -0.00460803 -0.01403180 -0.00874273 -0.00890568 -0.00691367 0.03382847 -0.00899092 0.03452661 -0.01223238 -0.01330360 0.03749769 -0.00638022 -0.00874542 0.03562277 0.03472482 -0.01685308 -0.01159310 -0.01160668 -0.01069480 -0.00817690 -0.01723819 -0.00732800 -0.01751463 -0.01372960 -0.01207642 -0.01676265 -0.01124988 -0.00963787 -0.01017167 0.03221242 -0.01463336 -0.00717613 -0.00709755 -0.00884866 -0.00907745 -0.01188189 -0.01092843 -0.00844178 -0.00909845 -0.00925110 -0.00728159 -0.01242454 -0.00788102 -0.01284177 -0.01377199 -0.01343597 -0.01115744 0.03238655 0.03327785 0.03950674 0.05873617 0.05275104 -0.03752438 -0.02122608 -0.03061669 -0.05005587 -0.05991687 -0.05204311 -0.01227181 0.03874144 0.03340691 -0.00783694 0.03990254 0.04645948 -0.03044447 -0.04179670 -0.02905827 -0.03882573 -0.02115052 0.02045464 0.01018400 0.09091402 0.00681340 0.02713751 -0.05620795 0.10590264 -0.43256639 0.10670750 0.19994653 -0.05219279 0.19723004 -0.08962820 0.18060229 0.18121707 -0.05513670 -0.05115696 -0.06647754 -0.06121765 -0.04815804 -0.07224643 -0.05392397 -0.05334702 -0.06674464 -0.04873773 -0.06893476 -0.08172255 -0.29080895 0.11082671 -0.03381617 0.11508032 -0.31842183 0.48326337 0.60926653 -0.23866154 0.58795340 -0.03093514 -0.23201067 -0.23670394 -0.01160562 -0.22818955 -0.23501988 -0.22746108 0.07083434 0.01283216 0.00792442 0.02751085 0.11527223 0.02290358 0.10509841 -0.02279344 -0.04779262 0.19639618 -0.07003233 0.19745659 -0.04472721 -0.05997920 0.18202758 0.18431410 -0.01095203 -0.05564495 -0.06959984 -0.04992718 -0.04685283 -0.09359907 -0.06598113 -0.06616198 -0.05332595</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="281">-0.07082244 -0.11813290 -0.04036407 -0.06936508 -0.04557772 -0.04032725 -0.07803827 0.06409913 -0.02859998 0.01847067 -0.02665635 0.06252048 0.05641619 -0.01321339 -0.18302310 -0.08934285 -0.16119282 0.14438851 -0.14049521 0.11363014 -0.11266755 0.18152439 0.10234556 0.18599117 0.23134682 -0.00994887 0.05382275 -0.00970381 0.18849347 -0.19205086 -0.19232927 0.06820081 0.01221598 -0.00085328 0.00161692 0.01504887 -0.00857750 -0.00710723 -0.00924744 -0.00876373 -0.01216170 0.01045197 0.01624557 -0.00420348 -0.19273750 0.02099064 -0.01246039 -0.01653138 -0.18710381 0.01151820 -0.20474146 -0.19503272 0.19245984 -0.18400484 -0.00601850 0.19060355 0.02140242 -0.14801598 0.19378361 -0.18804464 0.19203606 0.19062042 -0.00097434 -0.21750296 0.00178096 -0.10968616 0.18613567 -0.00845459 -0.17355167 0.02896836 0.00551647 0.03340864 -0.19519097 0.00352095 0.00609827 -0.22124289 0.01446232 0.19139330 0.19477636 -0.20238879 0.02706660 0.20823515 0.03163117 -0.00136278 -0.00935428 0.00595233 0.18044490 -0.00431313 -0.19041995 0.00268874 0.18883039 0.02112497 -0.14841127 0.18988507 -0.19432398 -0.18186538 -0.18971034 -0.18277320 -0.00772652 0.18906503 -0.00861913 0.01259640 0.00315219 0.19204509 0.19248253 0.03169798 -0.19312024 -0.19855028 -0.00487543 -0.00378972 0.16954130 -0.19323084 -0.20318386 -0.01055089 0.17516421 -0.00016329 0.18590452 0.19638219 -0.19407031 0.19003396 0.02793313 -0.22165152 -0.17563833 -0.19477161 -0.00508152 -0.00471705 -0.01381819 0.00965097 -0.01691633 -0.21210183 -0.00342073 -0.00431344 -0.21444304 0.03185965 0.01207763 -0.00645708 -0.21341097 0.18851736 -0.00458207 -0.00494755 0.18938371 0.19375875 -0.01556199 0.00103756 0.21812436 0.15033713 0.01427788 0.01400543 0.02542163 -0.21048502 0.00061482 -0.19206477 0.18819603 0.18644382 -0.21424201 0.02696329 0.15742315 -0.21528191 -0.19352175 -0.01722132 -0.01452455 -0.00700735 0.00371894 -0.00042372 -0.00998108 -0.00211097 -0.01499523 -0.01221226 -0.00681602 -0.00909297 0.01034156 0.00973541 -0.00644817 -0.20578805 -0.00280193 0.03300159 0.00472757 0.00824518 0.00146739 -0.00359827 -0.00760648 -0.00236503 0.19141975 0.18473821 0.19047621 0.18332090 0.18242052 0.20680662 0.18614094 0.20533299 -0.03144074 -0.10887052 -0.12390938 -0.11447229 -0.10212914 -0.07299832 0.09609085 0.14414863 0.14026955 0.07395363 0.08881798 0.07019819 -0.04197032 -0.13012048 -0.12748998 0.00675415 -0.06449395 -0.05202142 0.13463926 0.10272712 0.13033806 0.07081168 -0.04677491 -0.06447564 0.00067479 0.11445329 -0.00579410 -0.15245762 -0.00621947 0.13172759 -0.44024740 0.15060008 0.18749042 -0.05997226 0.19409308 -0.09748133 0.18634461 0.16701645 -0.05958831 -0.04493204 -0.06517919 -0.05847394 -0.04957024 -0.07974442 -0.02642872 -0.05478651 -0.05700649 -0.04739824 -0.06767002 -0.09060249 -0.23690770 0.11632574 -0.29461339 0.11246391 -0.26140771 0.51267448 0.61832422 -0.23629144 0.58994918 0.13845528 -0.20313204 -0.22786369 0.10145448 -0.21777562 -0.23092635 -0.20402672 0.06965910 0.00365272 -0.00362188 -0.13559960 0.14886587 -0.15532329 0.16822905 -0.06195221 0.05612445 0.19396337 -0.06040688 0.18153464 0.11821505 -0.06551501 0.21094099 0.16169355 0.00067776 -0.03891424 -0.06191254 -0.04534404 -0.05824724 -0.10135814 -0.04436995 -0.06530668 -0.05968056</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1890.570987</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1626.553963</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">169.517289</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1872.974794</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.527866</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-14.636259</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1983.638652</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="281">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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="281">H H H H C C C H C H C H H C C C C H C H C H H C C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H H N C C C N Cu C F C H F F H F F F C C C C C C C C H C H C H H C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="281">0.05850076 0.13115377 0.04533053 0.03850616 -0.02344189 -0.04368831 -0.02377975 0.06724794 -0.04159582 0.08558315 -0.10065628 0.06810740 0.11162567 -0.09331450 -0.04225582 -0.07671537 -0.03531098 0.07202214 -0.05562604 0.13842957 -0.05459830 0.04323573 0.15433268 0.51603373 -0.17233238 0.19867810 0.10609900 0.13046552 0.08074018 -0.00607944 -0.00157841 0.15270310 -0.05753868 -0.01293347 -0.01025842 -0.06176482 -0.01921693 -0.02463041 -0.02144955 -0.00379949 -0.03021807 -0.06165210 -0.06311358 -0.04601455 -0.00286243 -0.08333016 -0.01269679 -0.01075380 -0.01860423 -0.05872891 -0.00198476 0.00007985 0.05952320 -0.00378574 -0.02751604 0.08524356 -0.04734798 -0.00960926 0.07627873 -0.00515119 0.05901173 0.07932552 -0.06135590 -0.02599343 -0.04765851 -0.03579531 0.08042049 -0.02172580 0.00001535 -0.09227881 -0.00920346 -0.07925575 -0.02625648 -0.06423702 -0.07341317 0.00212251 -0.05658091 0.08030936 0.07001573 0.00604843 -0.05340979 0.04355485 -0.05224451 -0.02440659 -0.02882782 -0.06873950 0.05919501 -0.01958050 -0.00513551 -0.01967094 0.08002253 -0.06693158 -0.02189032 0.07052566 -0.03118959 -0.00457132 -0.01339050 -0.01208500 -0.04185536 0.08029559 -0.01505564 -0.05855421 -0.02014820 0.05566242 0.06984578 -0.06511902 -0.01543730 -0.00909891 -0.01123693 -0.02246699 0.07070699 0.00561420 -0.01093028 -0.00598093 0.08680093 -0.01830878 0.08601774 0.05043110 -0.00800550 0.08020645 -0.06607848 -0.00533662 -0.01299456 -0.00146538 -0.03468980 -0.01851502 -0.02176696 -0.07246771 -0.02897480 -0.00676306 -0.01916394 -0.01922698 0.01729720 -0.06649405 -0.05730074 -0.01878783 0.00572046 0.06836361 -0.01193014 -0.01482777 0.05832090 0.06570520 -0.02595148 -0.01256046 0.05584704 0.09547968 -0.05605041 -0.05545042 -0.05528538 0.00172090 -0.01356145 -0.00509358 0.06862196 0.06773036 0.01045974 -0.05513901 0.06270663 0.00303596 -0.00519349 -0.03178974 -0.02225586 -0.02012530 -0.00582820 -0.05137814 -0.01685096 -0.00551185 -0.02299695 -0.02281495 -0.01761499 -0.02850641 -0.05895315 -0.05909207 -0.01763540 -0.02564141 -0.02098579 -0.07676370 -0.00170091 -0.01461700 -0.02210082 -0.01228884 -0.01614846 -0.01791399 0.07789774 0.07891292 0.08744656 0.08470161 0.06347684 0.06062907 0.06001020 0.06078912 -0.09293387 -0.04269695 -0.03416328 -0.05295967 -0.05104216 -0.06904499 0.07104334 0.04410278 0.04015611 0.15157283 0.12415256 0.12180988 -0.10162587 -0.02349125 -0.01613506 -0.11166632 -0.05824701 -0.03701928 0.06995995 0.06789979 0.10182515 0.08611467 -0.11062723 -0.03906553 -0.03396718 0.16073311 -0.01642422 -0.04525943 0.10747183 -0.30740683 -0.62857063 -0.36402257 -0.14830374 0.18768385 -0.11361058 0.22835076 -0.08605424 -0.04704519 0.07773433 0.03427988 0.04022499 0.03469206 0.05872647 0.08196939 0.11217355 0.05067914 0.09040993 0.09523082 0.08002700 0.16337259 -0.65297360 0.09837222 -0.02296305 0.08305126 -0.70177019 0.45934664 1.35121803 -0.44912669 1.36789550 0.03688503 -0.45130364 -0.45338552 0.13497747 -0.45141326 -0.45031715 -0.45833945 0.12642285 -0.00838721 -0.01533898 -0.02998465 -0.32988806 -0.03569090 -0.33923522 -0.06792160 0.09843936 -0.09494082 0.19719905 -0.13529587 0.09744401 0.19903587 -0.07142988 -0.09262054 -0.10187104 0.10674451 0.08672745 0.05224630 0.12178062 0.11028465 0.09754846 0.03314791 0.04801898</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.61781277 -1.01176932 0.03751755</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.012465</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">114.04469883 -20.53844520 -56.47345238 88.35287593 -22.64860881 -202.39757476</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="2936">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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850 1851 1852 1853 1854 1855 1856 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 2409 2410 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420 2421 2422 2423 2424 2425 2426 2427 2428 2429 2430 2431 2432 2433 2434 2435 2436 2437 2438 2439 2440 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460 2461 2462 2463 2464 2465 2466 2467 2468 2469 2470 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="2936">2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="2936"
                            units="nonsi:electronvolt">-116.593725 -74.055646 -73.974782 -73.823890 -33.413880 -33.344151 -31.261414 -31.134356 -31.099799 -31.098140 -24.415870 -24.072913 -23.995677 -23.959752 -23.913042 -23.806404 -23.653522 -23.484170 -23.299244 -23.227951 -23.077078 -23.043153 -22.963106 -22.790745 -22.777125 -22.600672 -22.527015 -22.338260 -22.323445 -22.294886 -22.253265 -22.139599 -22.029484 -22.010509 -21.973021 -21.912672 -21.850111 -21.721004 -21.703359 -21.637897 -21.624129 -21.543221 -21.485976 -21.396510 -21.325655 -21.205130 -21.021094 -20.997461 -20.861015 -20.757033 -20.664068 -20.643951 -20.619358 -20.607930 -20.563140 -20.546321 -20.378793 -20.364306 -20.362170 -20.250525 -20.167941 -20.044943 -20.035356 -19.984689 -19.889336 -19.862074 -19.793042 -19.708479 -19.682379 -19.657406 -19.604102 -19.537327 -19.516887 -19.434497 -19.381795 -19.316615 -19.278450 -19.189359 -19.152521 -19.147504 -19.075229 -19.063863 -18.997850 -18.932584 -18.922045 -18.883831 -18.848799 -18.799036 -18.786128 -18.699501 -18.674380 -18.563441 -18.458756 -18.327751 -18.195276 -18.160259 -18.147836 -17.975672 -17.963206 -17.841574 -17.724515 -17.626866 -17.446467 -17.407661 -17.284098 -17.184021 -17.160391 -17.130412 -17.076753 -17.066643 -17.041361 -17.006483 -16.972731 -16.952098 -16.853140 -16.780582 -16.758061 -16.737524 -16.682876 -16.626622 -16.568098 -16.486724 -16.451818 -16.310870 -16.294477 -16.287338 -16.190155 -16.176280 -16.091355 -16.077945 -16.035827 -15.948074 -15.885338 -15.802439 -15.749631 -15.667715 -15.576579 -15.528032 -15.501379 -15.486274 -15.397759 -15.311179 -15.302573 -15.097478 -15.089220 -15.067569 -15.039057 -15.034570 -15.028125 -14.999592 -14.931215 -14.909076 -14.906307 -14.868488 -14.826761 -14.775949 -14.698443 -14.576466 -14.560859 -14.548665 -14.485140 -14.455128 -14.429039 -14.371563 -14.339105 -14.295554 -14.282006 -14.131400 -14.066629 -13.994592 -13.915386 -13.869696 -13.777399 -13.744823 -13.743325 -13.639145 -13.623027 -13.596580 -13.579442 -13.532748 -13.532312 -13.492860 -13.452852 -13.397273 -13.310399 -13.229654 -13.215618 -13.109611 -12.981708 -12.922088 -12.867310 -12.843192 -12.821834 -12.772912 -12.772151 -12.706481 -12.677917 -12.644331 -12.598316 -12.593878 -12.569641 -12.548716 -12.534714 -12.431945 -12.382975 -12.325715 -12.324513 -12.227642 -12.142601 -12.136360 -12.097849 -12.080608 -12.044166 -12.023560 -11.997796 -11.993282 -11.927432 -11.897343 -11.883861 -11.852435 -11.837405 -11.832795 -11.789836 -11.777228 -11.753452 -11.741373 -11.736678 -11.659917 -11.650871 -11.626295 -11.595179 -11.581015 -11.562274 -11.545271 -11.515117 -11.497048 -11.473207 -11.448852 -11.391611 -11.385802 -11.376578 -11.363741 -11.328442 -11.314758 -11.298895 -11.291558 -11.277947 -11.272987 -11.269346 -11.227645 -11.192408 -11.180519 -11.155437 -11.148048 -11.143065 -11.119867 -11.093459 -11.090686 -11.078618 -11.046608 -11.042683 -11.033559 -11.010716 -11.003369 -10.978457 -10.960678 -10.944569 -10.932258 -10.927104 -10.891361 -10.861996 -10.832868 -10.827492 -10.811793 -10.804543 -10.801643 -10.791020 -10.768541 -10.748885 -10.731439 -10.728052 -10.718930 -10.686360 -10.665245 -10.654248 -10.587465 -10.558638 -10.541157 -10.499911 -10.470080 -10.461620 -10.445196 -10.429732 -10.388979 -10.371467 -10.349732 -10.337266 -10.335895 -10.324489 -10.267916 -10.200383 -10.185210 -10.181170 -10.156391 -10.146200 -10.117832 -10.098956 -10.080682 -10.049812 -10.033514 -10.029994 -9.987481 -9.967602 -9.959251 -9.912983 -9.912108 -9.845487 -9.839116 -9.809452 -9.796275 -9.773441 -9.756990 -9.738986 -9.720497 -9.709141 -9.661781 -9.608298 -9.597872 -9.588486 -9.570170 -9.518704 -9.516725 -9.509796 -9.495492 -9.477514 -9.465177 -9.450616 -9.438042 -9.412916 -9.394571 -9.385800 -9.366192 -9.354717 -9.331320 -9.329977 -9.291099 -9.285383 -9.280080 -9.229968 -9.206077 -9.195961 -9.158836 -9.101782 -9.087753 -9.060739 -9.019958 -9.012411 -8.932101 -8.922552 -8.891835 -8.853397 -8.823035 -8.797832 -8.793770 -8.776057 -8.754470 -8.701158 -8.682930 -8.641019 -8.632585 -8.630128 -8.557292 -8.538263 -8.537602 -8.522673 -8.502233 -8.479477 -8.464429 -8.442889 -8.396225 -8.390971 -8.353668 -8.317228 -8.307216 -8.255225 -8.231284 -8.214149 -8.209818 -8.129835 -8.104943 -8.069307 -8.034791 -7.986628 -7.965529 -7.903297 -7.869241 -7.832749 -7.782152 -7.750187 -7.738589 -7.639893 -7.536805 -7.488448 -7.454174 -7.396911 -7.379952 -7.361459 -7.285262 -7.152668 -7.095877 -6.998642 -6.968020 -6.906619 -6.885614 -6.854555 -6.839160 -6.796995 -6.789359 -6.740977 -6.702104 -6.685542 -6.614175 -6.567156 -6.555431 -6.490616 -6.421871 -6.393628 -6.363362 -6.344180 -6.275289 -6.256418 -6.233085 -6.190655 -6.068935 -5.957913 -5.890766 -5.781533 -5.536488 -5.488650 -5.063571 -4.838787 -4.829634 -4.422384 -4.181969 -3.677197 -3.353390 -3.265541 -3.081662 -3.010848 -2.916319 -2.873877 -2.809629 -2.768938 -2.741696 -2.689685 -2.581943 -2.492090 -2.464672 -2.437955 -2.392993 -2.344760 -2.301855 -2.198450 -2.101067 -1.999427 -1.969546 -1.877959 -1.817006 -1.772103 -1.697481 -1.641043 -1.633443 -1.584328 -1.564827 -1.503753 -1.481362 -1.470563 -1.396426 -1.361921 -1.342471 -1.290841 -1.234333 -1.128717 -0.944110 -0.890463 -0.802923 -0.622380 -0.602670 -0.482336 -0.463021 -0.447015 -0.340877 -0.310364 -0.199447 -0.055881 0.128832 0.172947 0.279438 0.379841 0.386593 0.417460 0.503104 0.544430 0.555255 0.591996 0.645789 0.670414 0.754521 0.757163 0.821130 0.854777 0.887377 0.909838 0.933615 0.964150 1.067310 1.075620 1.094215 1.126586 1.178969 1.207039 1.244661 1.315554 1.325957 1.346303 1.364386 1.377003 1.437776 1.508230 1.536606 1.602865 1.615807 1.667101 1.684766 1.726983 1.746358 1.776726 1.795839 1.877035 1.914795 1.919627 1.932432 1.947832 2.011197 2.049905 2.091510 2.121499 2.210681 2.241882 2.270617 2.303988 2.321717 2.340395 2.382165 2.394610 2.457152 2.476825 2.503756 2.534825 2.567623 2.583307 2.613598 2.679195 2.699671 2.707285 2.758412 2.786430 2.808752 2.861125 2.877459 2.897038 2.911444 2.916713 2.942532 2.970787 2.979751 2.999105 3.008636 3.050297 3.134669 3.160568 3.172028 3.186091 3.198517 3.263578 3.282255 3.295199 3.319360 3.354318 3.367689 3.403542 3.437682 3.463255 3.471421 3.510101 3.528734 3.538229 3.568799 3.589836 3.623733 3.629111 3.643643 3.671524 3.691341 3.705211 3.739397 3.757685 3.787956 3.832817 3.845348 3.893732 3.926691 3.930586 3.947537 3.963978 3.990464 4.002629 4.025583 4.059021 4.067571 4.075284 4.090327 4.124701 4.144416 4.160820 4.176857 4.180689 4.212126 4.222730 4.271004 4.309760 4.338616 4.357295 4.423001 4.441623 4.459304 4.468705 4.481486 4.529936 4.546916 4.556752 4.592308 4.645162 4.651180 4.664954 4.679801 4.704045 4.716232 4.751594 4.782750 4.810826 4.821858 4.865497 4.907649 4.924241 4.964627 4.988860 5.010739 5.023484 5.058669 5.103461 5.124231 5.160690 5.183601 5.210849 5.233025 5.258832 5.282995 5.327579 5.353859 5.381735 5.401096 5.407869 5.431161 5.450949 5.476286 5.507088 5.554539 5.607130 5.644512 5.658290 5.690466 5.743142 5.784382 5.810398 5.825735 5.883298 5.922451 5.928121 5.978533 6.006704 6.015890 6.035478 6.048292 6.079915 6.131305 6.140372 6.156748 6.173754 6.203310 6.232618 6.292943 6.321026 6.340988 6.386631 6.404872 6.441828 6.461062 6.507947 6.537744 6.580100 6.626885 6.633587 6.670668 6.691546 6.764770 6.856231 6.883805 6.894709 6.913758 6.946703 6.956956 7.013892 7.056266 7.084210 7.095780 7.124996 7.182221 7.194644 7.201415 7.231356 7.274440 7.337621 7.376651 7.393902 7.407642 7.429075 7.481564 7.495430 7.510235 7.544610 7.564373 7.593306 7.627399 7.641224 7.707023 7.747876 7.766918 7.834980 7.845575 7.889735 7.914616 7.922069 7.970729 8.021592 8.047727 8.067139 8.083697 8.116029 8.152459 8.214139 8.243081 8.252283 8.261663 8.317512 8.371069 8.403486 8.418045 8.451077 8.475027 8.547445 8.595942 8.607302 8.624126 8.689325 8.693610 8.737928 8.777405 8.799237 8.822143 8.852761 8.926515 8.945598 8.970717 8.997867 9.012321 9.036302 9.065834 9.090245 9.122036 9.146209 9.149452 9.210920 9.225432 9.281002 9.290736 9.302901 9.323069 9.359301 9.405193 9.414463 9.441579 9.466373 9.474586 9.510877 9.536237 9.543924 9.564947 9.589609 9.608072 9.642904 9.666291 9.688249 9.705962 9.739956 9.781315 9.793863 9.803432 9.851878 9.874767 9.902664 9.919313 9.932135 9.958554 9.979252 10.002040 10.016998 10.043135 10.081137 10.102634 10.130303 10.168625 10.174430 10.210618 10.236734 10.269557 10.282865 10.308148 10.342414 10.344559 10.398273 10.411106 10.420543 10.439770 10.479562 10.490332 10.511207 10.536415 10.572092 10.589230 10.611854 10.640896 10.660347 10.681453 10.695712 10.707823 10.725203 10.763350 10.787697 10.799949 10.820245 10.844079 10.863133 10.920992 10.938757 10.957864 10.994352 11.014386 11.035979 11.066682 11.096464 11.116922 11.139018 11.168564 11.185387 11.201489 11.235659 11.257991 11.274669 11.306258 11.342222 11.363323 11.378347 11.388017 11.427715 11.433630 11.453365 11.460401 11.492316 11.534674 11.543877 11.590785 11.599017 11.619766 11.636514 11.668241 11.704966 11.712397 11.736314 11.766554 11.776412 11.823322 11.833030 11.850487 11.875333 11.911246 11.918259 11.959343 11.985632 11.998072 12.036152 12.042351 12.072064 12.100556 12.134505 12.146577 12.171171 12.183119 12.206066 12.217324 12.240802 12.255172 12.270476 12.295443 12.319740 12.335009 12.358838 12.366676 12.388140 12.407794 12.414411 12.450682 12.469755 12.482074 12.500820 12.508483 12.569463 12.574532 12.589238 12.608739 12.626229 12.642603 12.663374 12.670814 12.677660 12.722078 12.744378 12.757999 12.767794 12.788270 12.797727 12.839648 12.865147 12.881233 12.905349 12.914496 12.930270 12.938015 12.959752 12.974996 12.989141 13.018328 13.053020 13.076370 13.090423 13.107254 13.125339 13.133981 13.168815 13.190865 13.216215 13.240898 13.258196 13.290572 13.320784 13.341079 13.366644 13.377542 13.401021 13.419819 13.433999 13.453174 13.468276 13.502493 13.521144 13.533405 13.568748 13.580562 13.614035 13.626604 13.654383 13.670071 13.696177 13.704728 13.721593 13.770808 13.783088 13.829144 13.837762 13.859085 13.902334 13.920460 13.932718 13.957386 13.977735 14.017269 14.043735 14.049386 14.109858 14.135923 14.163077 14.184734 14.195080 14.224117 14.274422 14.306879 14.338601 14.345068 14.359223 14.377017 14.401208 14.414802 14.476731 14.484879 14.522210 14.538049 14.546010 14.591546 14.616072 14.623519 14.661412 14.678576 14.696324 14.733401 14.780649 14.803527 14.856461 14.869247 14.882529 14.895389 14.915752 14.946358 14.974261 14.990332 14.995301 15.058924 15.076880 15.134466 15.149215 15.202156 15.212639 15.223990 15.245008 15.295452 15.322116 15.337212 15.428947 15.455986 15.478158 15.513566 15.554250 15.564083 15.576358 15.592431 15.648003 15.714922 15.749255 15.773280 15.797009 15.848946 15.860300 15.865589 15.888835 15.979621 16.027198 16.082162 16.101869 16.132974 16.155058 16.197635 16.221781 16.231946 16.280148 16.322584 16.357472 16.368171 16.396940 16.433854 16.473363 16.513967 16.561401 16.569701 16.612875 16.647825 16.719103 16.740615 16.765439 16.810427 16.886445 16.917806 16.927938 16.975228 17.065971 17.155485 17.172789 17.226938 17.241190 17.275397 17.305323 17.369348 17.408023 17.461492 17.490016 17.592483 17.625560 17.681604 17.706055 17.768819 17.857918 17.880371 17.908693 18.026471 18.067457 18.131271 18.137703 18.219586 18.256142 18.354652 18.394675 18.422245 18.467809 18.522232 18.572724 18.647975 18.733815 18.784085 18.868259 18.888298 18.978770 19.030745 19.121785 19.141280 19.190000 19.230317 19.258076 19.300989 19.322076 19.337566 19.421359 19.444819 19.467634 19.536756 19.594498 19.639404 19.663079 19.668847 19.733533 19.765425 19.797159 19.818257 19.851479 19.881694 19.886021 19.955900 19.978093 20.003048 20.040709 20.045738 20.141148 20.150289 20.166547 20.221132 20.290121 20.310080 20.337686 20.346896 20.365360 20.387512 20.422880 20.424560 20.500148 20.512361 20.542877 20.553377 20.580631 20.596243 20.609804 20.651435 20.663592 20.709871 20.739726 20.769215 20.778118 20.814884 20.852955 20.867990 20.888793 20.939198 20.992928 21.026222 21.033995 21.065101 21.096589 21.108180 21.170213 21.174522 21.190876 21.218448 21.230454 21.305427 21.316285 21.345645 21.375571 21.406852 21.443604 21.452657 21.469798 21.516573 21.520537 21.545002 21.563691 21.599584 21.616851 21.618868 21.674241 21.698854 21.727274 21.775574 21.801032 21.815497 21.835749 21.863037 21.885041 21.918719 21.924639 21.954128 21.969724 21.981431 22.024722 22.078025 22.085994 22.108929 22.124642 22.154956 22.183323 22.224279 22.252375 22.273231 22.288299 22.311561 22.340735 22.362866 22.432137 22.447801 22.452906 22.495902 22.516051 22.555927 22.585054 22.625158 22.635233 22.665857 22.676123 22.733010 22.752093 22.805527 22.833429 22.860368 22.890774 22.903612 22.933892 22.971173 23.021294 23.057154 23.087104 23.111803 23.157822 23.168278 23.212567 23.259901 23.263015 23.314773 23.357697 23.364221 23.426640 23.464019 23.482134 23.522823 23.550298 23.571441 23.620733 23.651381 23.665127 23.689323 23.733425 23.772054 23.811419 23.818581 23.848017 23.924309 23.935594 23.954070 23.970858 23.995083 24.016773 24.088481 24.125451 24.135800 24.145844 24.172311 24.223272 24.234427 24.278582 24.309444 24.315817 24.325563 24.374992 24.414677 24.454594 24.496826 24.511759 24.537990 24.579026 24.590321 24.639210 24.706532 24.709113 24.753107 24.756866 24.786753 24.807841 24.871357 24.892934 24.935437 24.955267 24.979042 25.003485 25.053340 25.061552 25.072660 25.093817 25.135445 25.143734 25.182494 25.198614 25.234328 25.240320 25.296066 25.324850 25.360595 25.380363 25.407848 25.441442 25.452054 25.473482 25.520065 25.597815 25.605727 25.629666 25.649615 25.662506 25.698645 25.728801 25.742420 25.758883 25.773195 25.806177 25.832296 25.859597 25.871621 25.922531 25.937467 25.951583 25.958511 26.024783 26.030953 26.046559 26.082660 26.116522 26.131311 26.150339 26.173388 26.195029 26.228095 26.247285 26.263278 26.287549 26.309625 26.347079 26.359448 26.377687 26.410205 26.428769 26.462411 26.493251 26.516779 26.536889 26.563875 26.576771 26.598394 26.632173 26.661817 26.698514 26.738238 26.755745 26.787711 26.812078 26.823215 26.851589 26.900860 26.928232 26.957396 26.988862 27.036923 27.078683 27.090727 27.124306 27.147119 27.158310 27.184454 27.205213 27.226464 27.236890 27.269834 27.303139 27.334792 27.348204 27.359329 27.401762 27.442375 27.485785 27.500937 27.518961 27.540758 27.596614 27.607824 27.638784 27.696562 27.702420 27.735634 27.760443 27.800253 27.810975 27.853205 27.903367 27.940251 27.970078 27.991427 27.997286 28.028670 28.048126 28.085516 28.096798 28.143607 28.204212 28.228235 28.247481 28.257541 28.303320 28.323231 28.378515 28.397011 28.415026 28.437512 28.446503 28.484646 28.506354 28.532533 28.556329 28.593449 28.614579 28.648136 28.666860 28.760019 28.786192 28.809516 28.818673 28.850880 28.926810 28.935209 28.962860 28.999975 29.021850 29.077638 29.103010 29.125905 29.165316 29.179588 29.208580 29.251526 29.319809 29.355009 29.375251 29.408586 29.430278 29.478883 29.538907 29.558205 29.578089 29.617045 29.638190 29.684605 29.722344 29.746690 29.808679 29.838055 29.879272 29.917521 29.932829 29.944452 29.955017 29.979987 30.045537 30.085598 30.118135 30.163828 30.217910 30.233204 30.262590 30.299094 30.336111 30.344667 30.358161 30.384867 30.417589 30.498132 30.500625 30.509093 30.584979 30.594643 30.618179 30.651677 30.686750 30.757149 30.767784 30.809026 30.864625 30.870907 30.906498 30.914149 30.950615 30.969383 31.035908 31.076343 31.104024 31.151683 31.168480 31.196999 31.227825 31.252983 31.257253 31.289001 31.317837 31.354449 31.417181 31.493521 31.574719 31.593084 31.676682 31.693278 31.713041 31.813107 31.878074 31.967159 32.096026 32.213050 32.266222 32.290524 32.314112 32.329500 32.406323 32.410172 32.416586 32.560728 32.604854 32.718413 32.737608 32.807952 32.913871 32.940329 32.984134 32.993739 33.069038 33.083462 33.116794 33.181019 33.233739 33.263415 33.306763 33.377478 33.393471 33.422296 33.501167 33.594168 33.645240 33.673795 33.733870 33.745978 33.825505 33.881831 33.893448 34.038353 34.066375 34.098766 34.162880 34.243112 34.260329 34.379081 34.430058 34.470835 34.515577 34.547346 34.579814 34.627451 34.683492 34.700396 34.741670 34.890670 34.935190 34.962174 35.017671 35.102626 35.158342 35.190801 35.224211 35.276449 35.322125 35.371770 35.407278 35.463407 35.494581 35.503797 35.580292 35.622327 35.713977 35.764974 35.813197 35.897706 35.932335 35.952310 36.050627 36.073498 36.083384 36.133988 36.190223 36.254192 36.348288 36.395069 36.411188 36.498795 36.509233 36.526535 36.611399 36.620056 36.664234 36.681320 36.744295 36.791949 36.867323 36.904928 36.937611 37.001237 37.040507 37.125016 37.170623 37.194031 37.235070 37.259400 37.299775 37.333450 37.381676 37.492682 37.528461 37.556789 37.569804 37.608153 37.623684 37.635858 37.740783 37.755726 37.774830 37.830783 37.882521 37.933573 37.953841 38.000503 38.016229 38.043797 38.065633 38.108100 38.168337 38.208065 38.247896 38.282838 38.350627 38.393081 38.402724 38.450795 38.461680 38.497408 38.539966 38.580202 38.608965 38.626349 38.665361 38.699695 38.719285 38.779468 38.801710 38.824020 38.856776 38.931099 38.948877 39.018888 39.047249 39.073174 39.144718 39.163143 39.169950 39.228471 39.256951 39.305355 39.341118 39.367692 39.382324 39.473232 39.509306 39.614879 39.642171 39.671028 39.703914 39.759945 39.781987 39.849689 39.888320 39.905824 39.954583 39.993187 40.053777 40.066966 40.097141 40.153987 40.183388 40.268636 40.279070 40.289190 40.353662 40.397172 40.443011 40.509702 40.514854 40.580521 40.631424 40.635897 40.675785 40.709110 40.752472 40.777636 40.835508 40.878765 40.908538 40.949631 40.962312 41.001519 41.039999 41.061274 41.099793 41.116485 41.155421 41.169000 41.195475 41.200309 41.233942 41.291282 41.300908 41.341453 41.404669 41.414500 41.486854 41.515666 41.533737 41.537888 41.552256 41.620980 41.659588 41.704828 41.712678 41.746196 41.766652 41.804471 41.850766 41.863605 41.965391 42.014308 42.017345 42.100782 42.113766 42.123561 42.185980 42.227456 42.237516 42.266415 42.294236 42.329469 42.361990 42.390979 42.409479 42.433355 42.442240 42.483923 42.516763 42.553275 42.575121 42.601334 42.641119 42.689770 42.711894 42.727334 42.744011 42.746669 42.822726 42.865040 42.898713 42.918775 42.959486 42.987353 43.018387 43.033704 43.050284 43.071771 43.108978 43.135587 43.173505 43.226473 43.245475 43.294240 43.306578 43.323988 43.350353 43.376503 43.422822 43.454067 43.471446 43.506796 43.516712 43.574413 43.592046 43.625108 43.666501 43.697442 43.711865 43.753550 43.776378 43.796729 43.825546 43.876793 43.901955 43.916637 43.954315 43.981906 44.010634 44.059856 44.087154 44.119373 44.135932 44.180917 44.198601 44.231450 44.268950 44.300327 44.340775 44.349396 44.403476 44.437550 44.497811 44.535076 44.590671 44.637059 44.668225 44.729429 44.760291 44.793495 44.864513 44.873196 44.908961 44.930632 44.980557 45.030407 45.067811 45.098196 45.118205 45.147315 45.157068 45.206808 45.231099 45.240168 45.261906 45.280593 45.356646 45.372200 45.400551 45.435131 45.462286 45.517123 45.548697 45.562809 45.593203 45.630591 45.666671 45.719481 45.759915 45.826320 45.847132 45.860516 45.958118 45.991219 46.003374 46.042812 46.077584 46.097713 46.120614 46.154898 46.177879 46.186220 46.241844 46.260900 46.366364 46.380465 46.423675 46.464484 46.514688 46.537039 46.577305 46.615239 46.620595 46.646211 46.680070 46.734983 46.758202 46.804899 46.848515 46.914631 46.918934 46.951489 46.967615 47.019148 47.088604 47.111791 47.134577 47.166729 47.205326 47.257683 47.293460 47.348295 47.369924 47.390021 47.417223 47.443211 47.498530 47.521110 47.587269 47.618863 47.633761 47.681620 47.719765 47.753396 47.770259 47.829600 47.877799 47.892492 47.971248 48.005336 48.038790 48.051609 48.117035 48.151143 48.192306 48.203304 48.228647 48.282691 48.326970 48.361124 48.366969 48.433981 48.496402 48.516814 48.562259 48.583414 48.648085 48.714021 48.785096 48.820543 48.858761 48.883395 48.919204 48.943347 48.972802 49.021451 49.062066 49.104190 49.200536 49.248650 49.272511 49.303984 49.358094 49.407462 49.493668 49.502810 49.554034 49.588858 49.631631 49.647768 49.719299 49.791287 49.804862 49.827456 49.881223 49.900198 49.948020 50.021122 50.081944 50.110878 50.149411 50.190048 50.218313 50.264143 50.321358 50.342960 50.352547 50.389271 50.470906 50.489764 50.569395 50.609651 50.628214 50.638093 50.654100 50.741809 50.757852 50.817887 50.850926 50.889693 50.921829 50.937591 51.021327 51.096003 51.108921 51.143482 51.181247 51.243945 51.264654 51.317991 51.347230 51.382179 51.419178 51.483397 51.509702 51.600721 51.617631 51.661606 51.670798 51.679146 51.744067 51.758127 51.775202 51.805676 51.847061 51.866530 51.901623 51.937817 51.963547 52.017444 52.030517 52.040357 52.100926 52.131423 52.144751 52.179168 52.214648 52.223137 52.272282 52.282210 52.355234 52.370304 52.408706 52.427676 52.439720 52.471752 52.531134 52.536142 52.568699 52.590193 52.615721 52.630857 52.660395 52.664819 52.703041 52.742724 52.770813 52.785148 52.803267 52.868743 52.884136 52.922813 52.953074 52.977368 52.999000 53.010309 53.047195 53.074400 53.122156 53.129970 53.158374 53.169662 53.234413 53.241863 53.266277 53.297435 53.300574 53.337867 53.380211 53.396000 53.414593 53.429838 53.446234 53.452859 53.524713 53.563187 53.579209 53.616000 53.635401 53.654829 53.695506 53.712792 53.751431 53.779591 53.804573 53.831248 53.863269 53.880955 53.896101 53.943607 53.957494 53.979815 53.998594 54.023824 54.037492 54.086939 54.123409 54.137823 54.144672 54.205567 54.222362 54.253323 54.268265 54.311548 54.324735 54.335095 54.368725 54.381564 54.405376 54.453007 54.471631 54.492752 54.519502 54.538608 54.591455 54.604797 54.624213 54.672513 54.702711 54.743673 54.753204 54.772443 54.781296 54.816664 54.838099 54.859248 54.883314 54.916606 54.944307 54.970174 55.011918 55.059730 55.068876 55.100306 55.116023 55.181859 55.184835 55.203631 55.248934 55.256120 55.267066 55.303028 55.350825 55.358318 55.406016 55.425513 55.473698 55.505224 55.542578 55.557468 55.612050 55.656253 55.671054 55.694341 55.716131 55.738576 55.783821 55.791971 55.826669 55.835167 55.855951 55.869597 55.898205 55.949678 55.956345 56.013577 56.055191 56.076495 56.105062 56.156192 56.161578 56.238975 56.254246 56.258494 56.300640 56.356261 56.393383 56.413427 56.457731 56.512420 56.556600 56.595052 56.609237 56.663062 56.683855 56.701316 56.735197 56.744757 56.793497 56.844890 56.882289 56.894731 56.910115 56.967446 56.987773 57.059817 57.095197 57.145347 57.187373 57.215554 57.246426 57.259276 57.354089 57.367711 57.376913 57.387888 57.425706 57.473641 57.506282 57.563930 57.592092 57.626560 57.661972 57.714877 57.740434 57.790287 57.798715 57.816031 57.862286 57.928001 57.950231 57.991686 58.009427 58.034667 58.070185 58.116386 58.143738 58.158518 58.193467 58.198900 58.269069 58.286013 58.330822 58.354639 58.367645 58.420963 58.456701 58.499708 58.516333 58.538010 58.550935 58.590168 58.650357 58.687120 58.723261 58.733022 58.739329 58.796055 58.855243 58.904352 58.921986 58.956676 58.969280 59.032980 59.084990 59.119481 59.155582 59.204119 59.256742 59.271165 59.295417 59.343927 59.388362 59.400916 59.442786 59.494891 59.527309 59.565556 59.610353 59.653075 59.669543 59.699860 59.717632 59.803418 59.847890 59.849839 59.890075 59.953431 59.976461 59.992194 60.008399 60.054644 60.077452 60.122395 60.154753 60.204971 60.248238 60.304711 60.338543 60.372554 60.395684 60.397796 60.478862 60.566552 60.624655 60.652517 60.693834 60.734853 60.749381 60.829940 60.837039 60.882391 60.930894 60.986446 61.028720 61.160936 61.214082 61.237417 61.267584 61.331492 61.381646 61.414384 61.449057 61.472513 61.544957 61.600938 61.658926 61.702517 61.777649 61.829102 61.867307 61.912721 61.983795 61.999405 62.142117 62.177370 62.191953 62.246370 62.250574 62.310101 62.352623 62.418592 62.536539 62.576748 62.594957 62.638381 62.722904 62.723920 62.763454 62.827057 62.897034 62.952765 63.002447 63.033154 63.121274 63.166217 63.199384 63.259426 63.339547 63.364129 63.448789 63.500110 63.577871 63.655197 63.738586 63.789590 63.911377 63.970486 64.117640 64.201917 64.255331 64.269542 64.460493 64.505705 64.573846 64.632971 64.654187 64.793070 64.897719 64.953138 65.012958 65.053804 65.099720 65.227567 65.251935 65.272511 65.386757 65.444480 65.558676 65.680280 65.757314 65.829960 65.846451 65.933829 66.006053 66.032993 66.130506 66.295408 66.317492 66.379543 66.537895 66.573556 66.735421 66.747527 66.771580 66.890600 67.009255 67.049099 67.206542 67.294698 67.336721 67.436994 67.482703 67.555211 67.583142 67.701080 67.764063 67.801577 67.885969 67.979260 68.028425 68.085142 68.207560 68.319209 68.365937 68.411684 68.520043 68.608224 68.728509 68.770947 68.796205 68.859484 68.938176 68.992075 69.082126 69.172720 69.259638 69.439118 69.466401 69.538861 69.641898 69.728027 69.756637 69.802978 69.820511 69.953592 69.961219 70.021917 70.128840 70.211495 70.237197 70.330979 70.396730 70.412466 70.556411 70.587257 70.698692 70.760014 70.791503 70.876385 70.914600 70.945439 70.988572 71.042849 71.074323 71.209096 71.234202 71.272296 71.286595 71.361619 71.379390 71.437353 71.458723 71.478126 71.498428 71.531784 71.586029 71.679721 71.779324 71.811351 71.867876 71.889462 71.933904 72.001238 72.083277 72.127418 72.202760 72.242770 72.352215 72.474196 72.487435 72.571572 72.636951 72.762202 72.775122 72.789669 72.906629 72.930897 73.152362 73.156662 73.173807 73.379635 73.486850 73.496433 73.639732 73.693352 73.832595 73.895728 73.979484 74.067955 74.076464 74.174524 74.265605 74.335705 74.391553 74.419802 74.454030 74.542146 74.611306 74.704884 74.753961 74.810228 74.857558 75.009450 75.030027 75.191478 75.288525 75.311967 75.408426 75.541759 75.610026 75.715445 75.808443 75.858413 75.863927 75.999064 76.097531 76.195426 76.354772 76.369394 76.461138 76.563313 76.617401 76.691628 76.782734 76.853562 76.952747 77.121161 77.341967 77.449075 77.470010 77.574423 77.680191 77.957087 77.969410 78.164055 78.194237 78.277566 78.352354 78.453078 78.560055 78.702410 78.768828 78.800588 78.930780 79.045185 79.274020 79.338968 79.474795 79.516716 79.585979 79.726549 79.812251 79.822179 80.080543 80.215515 80.332768 80.393662 80.529942 80.652865 80.770737 80.853768 80.940319 81.087085 81.175816 81.496308 81.578223 81.733562 81.776766 82.059727 82.208156 82.324694 82.692779 82.726044 82.826343 82.929223 83.071009 83.167113 83.255897 83.321560 83.469156 83.611211 83.720241 83.777230 84.030086 84.117483 84.274419 84.408550 84.545391 84.786240 85.008818 85.140968 85.195175 85.432429 85.537022 85.712944 85.751187 85.899385 85.937503 86.224447 86.386298 86.566283 86.594998 86.787792 86.939424 87.137523 87.295084 87.316042 87.534617 87.592719 87.788523 87.951584 88.072916 88.229171 88.273339 88.653481 88.715368 88.945331 89.024479 89.110901 89.316631 89.387309 89.455764 89.600617 89.779770 89.961009 90.028882 90.086597 90.180113 90.262699 90.435399 90.495952 90.629699 90.651223 90.942674 91.092678 91.160782 91.184058 91.317230 91.415709 91.557009 91.649672 91.749009 91.886566 92.116680 92.179433 92.240185 92.391416 92.461221 92.560478 92.597481 92.786893 92.948263 93.062000 93.180374 93.196142 93.369764 93.491313 93.610409 93.730572 93.852700 93.994596 94.284083 94.330046 94.390070 94.470764 94.526573 94.698633 95.004080 95.127683 95.186868 95.343507 95.416670 95.604150 95.739150 95.780450 95.871108 95.929889 96.132080 96.378525 96.431613 96.479109 96.775505 97.018091 97.126545 97.331086 97.448905 97.658403 97.862517 98.084534 98.113020 98.280326 98.297890 98.443986 98.577845 98.692144 98.826905 99.081587 99.262515 99.381062 99.657703 99.704317 99.864150 100.158164 100.292295 100.351234 100.672263 100.928350 101.170797 101.310351 101.410121 101.762234 102.131463 102.269173 102.345003 102.806091 102.986804 103.091885 103.537750 103.717552 103.812412 104.218933 104.375652 104.525723 105.076248 105.212888 105.545186 105.829677 106.006636 106.209139 106.389882 106.808823 106.917626 107.553545 107.656183 107.947900 108.051452 108.434579 108.661027 109.032695 109.208222 109.422644 109.705499 109.854780 110.029706 110.319099 110.373089 110.560287 110.861888 111.188395 111.395492 111.631077 112.018681 112.089125 112.218319 112.489834 112.643677 112.860286 113.192109 113.358140 113.561456 114.064056 114.564446 114.819669 115.104690 115.313005 115.501017 115.539859 115.796799 116.761160 116.847157 117.028263 117.181760 117.370930 117.428612 117.813236 117.961404 118.486232 118.563971 118.735271 118.767708 119.554255 119.609232 119.715270 120.405711 120.639552 121.125144 121.149023 121.405845 121.697402 121.930352 121.979981 122.067490 122.085968 122.185942 122.421549 122.520651 122.721731 122.993592 123.503711 123.827578 123.987978 124.287337 124.400467 124.715267 124.754389 125.006476 125.335952 125.540095 126.203295 127.088973 127.111685 127.253227 128.057087 130.299229 130.534662 130.956917 131.700123 131.759570 132.383330 132.494505 133.035189 133.237641 133.598070 133.897086 134.033894 134.393559 134.660034 135.215763 135.359523 135.655017 135.662877 135.760188 135.912715 136.305848 136.606020 136.886613 136.929282 137.391570 137.682960 137.799721 138.040654 138.191814 138.317552 138.564587 138.640136 138.783753 139.046242 139.119683 139.346211 139.406208 139.608333 139.816002 139.905804 139.964001 140.185353 140.272564 140.426579 140.557681 140.755921 141.049318 141.103796 141.129109 141.405835 142.597812 142.629686 144.998320 145.139703 148.765780 163.048164 188.668796 318.141430 322.403975 328.074940</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="2936">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-72.89734174</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-1983.638652</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
               <module cmlx:templateRef="fit.test">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000057145</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00088465023144</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00251947508454</scalar>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="281">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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="281">H H H H C C C H C H C H H C C C C H C H C H H C C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C C C C C C H H H H H H C C C C C C H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H H N C C C N Cu C F C H F F H F F F C C C C C C C C H C H C H H C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="281">0.0585 0.1312 0.0453 0.0385 -0.0234 -0.0437 -0.0238 0.0672 -0.0416 0.0856 -0.1007 0.0681 0.1116 -0.0933 -0.0423 -0.0767 -0.0353 0.0720 -0.0556 0.1384 -0.0546 0.0432 0.1543 0.5160 -0.1723 0.1987 0.1061 0.1305 0.0807 -0.0061 -0.0016 0.1527 -0.0575 -0.0129 -0.0103 -0.0618 -0.0192 -0.0246 -0.0214 -0.0038 -0.0302 -0.0617 -0.0631 -0.0460 -0.0029 -0.0833 -0.0127 -0.0108 -0.0186 -0.0587 -0.0020 0.0001 0.0595 -0.0038 -0.0275 0.0852 -0.0473 -0.0096 0.0763 -0.0052 0.0590 0.0793 -0.0614 -0.0260 -0.0477 -0.0358 0.0804 -0.0217 0.0000 -0.0923 -0.0092 -0.0793 -0.0263 -0.0642 -0.0734 0.0021 -0.0566 0.0803 0.0700 0.0060 -0.0534 0.0436 -0.0522 -0.0244 -0.0288 -0.0687 0.0592 -0.0196 -0.0051 -0.0197 0.0800 -0.0669 -0.0219 0.0705 -0.0312 -0.0046 -0.0134 -0.0121 -0.0419 0.0803 -0.0151 -0.0586 -0.0201 0.0557 0.0698 -0.0651 -0.0154 -0.0091 -0.0112 -0.0225 0.0707 0.0056 -0.0109 -0.0060 0.0868 -0.0183 0.0860 0.0504 -0.0080 0.0802 -0.0661 -0.0053 -0.0130 -0.0015 -0.0347 -0.0185 -0.0218 -0.0725 -0.0290 -0.0068 -0.0192 -0.0192 0.0173 -0.0665 -0.0573 -0.0188 0.0057 0.0684 -0.0119 -0.0148 0.0583 0.0657 -0.0260 -0.0126 0.0558 0.0955 -0.0561 -0.0555 -0.0553 0.0017 -0.0136 -0.0051 0.0686 0.0677 0.0105 -0.0551 0.0627 0.0030 -0.0052 -0.0318 -0.0223 -0.0201 -0.0058 -0.0514 -0.0169 -0.0055 -0.0230 -0.0228 -0.0176 -0.0285 -0.0590 -0.0591 -0.0176 -0.0256 -0.0210 -0.0768 -0.0017 -0.0146 -0.0221 -0.0123 -0.0161 -0.0179 0.0779 0.0789 0.0874 0.0847 0.0635 0.0606 0.0600 0.0608 -0.0929 -0.0427 -0.0342 -0.0530 -0.0510 -0.0690 0.0710 0.0441 0.0402 0.1516 0.1242 0.1218 -0.1016 -0.0235 -0.0161 -0.1117 -0.0582 -0.0370 0.0700 0.0679 0.1018 0.0861 -0.1106 -0.0391 -0.0340 0.1607 -0.0164 -0.0453 0.1075 -0.3074 -0.6286 -0.3640 -0.1483 0.1877 -0.1136 0.2284 -0.0861 -0.0470 0.0777 0.0343 0.0402 0.0347 0.0587 0.0820 0.1122 0.0507 0.0904 0.0952 0.0800 0.1634 -0.6530 0.0984 -0.0230 0.0831 -0.7018 0.4593 1.3512 -0.4491 1.3679 0.0369 -0.4513 -0.4534 0.1350 -0.4514 -0.4503 -0.4583 0.1264 -0.0084 -0.0153 -0.0300 -0.3299 -0.0357 -0.3392 -0.0679 0.0984 -0.0949 0.1972 -0.1353 0.0974 0.1990 -0.0714 -0.0926 -0.1019 0.1067 0.0867 0.0522 0.1218 0.1103 0.0975 0.0331 0.0480</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="281">0.8910 0.8177 0.9031 0.9113 1.4033 1.4245 1.4014 0.8765 1.4341 0.8595 1.4817 0.8751 0.8332 1.4792 1.4068 1.4619 1.3909 0.8720 1.4469 0.8034 1.3951 0.9038 0.7840 1.2966 1.3554 0.7404 0.8403 0.8169 0.8566 1.4124 1.4112 0.7771 1.4848 1.4704 1.4709 1.4871 1.4670 1.4644 1.4626 1.4715 1.4636 1.4834 1.4796 1.4609 1.4116 1.4798 1.4699 1.4686 1.4168 1.4831 1.4174 1.4116 0.8864 1.4120 1.4624 0.8531 1.4704 1.4415 0.8608 1.4018 0.8867 0.8579 1.4794 1.4130 1.4785 1.4780 0.8574 1.4633 1.4128 1.4670 1.4735 1.4814 1.4214 1.4775 1.4752 1.3982 1.4821 0.8571 0.8741 1.4181 1.4739 0.9023 1.4747 1.4652 1.4612 1.4660 0.8865 1.4741 1.4131 1.4740 0.8575 1.4718 1.3952 0.8738 1.4212 1.3805 1.4013 1.3841 1.4659 0.8584 1.4685 1.4846 1.4712 0.8892 0.8743 1.4771 1.4074 1.4037 1.4739 1.4736 0.8743 1.3964 1.4015 1.4741 0.8518 1.4733 0.8539 0.8967 1.4018 0.8571 1.4783 1.4013 1.4147 1.4121 1.4637 1.4585 1.4603 1.4868 1.4604 1.4016 1.4684 1.4678 1.4164 1.4785 1.4860 1.4708 1.4160 0.8758 1.4726 1.4704 0.8876 0.8780 1.4664 1.4709 0.8891 0.8415 1.4859 1.4854 1.4744 1.4170 1.4685 1.4125 0.8755 0.8764 1.4174 1.4751 0.8841 1.4167 1.4126 1.4642 1.4618 1.4633 1.4685 1.4801 1.4615 1.4741 1.4618 1.4635 1.4702 1.4605 1.4834 1.4855 1.4680 1.4216 1.4640 1.4809 1.4743 1.4754 1.4743 1.4683 1.4666 1.4730 0.8584 0.8574 0.8507 0.8528 0.8832 0.8854 0.8861 0.8853 1.4804 1.4080 1.3906 1.3974 1.4417 1.4536 0.8727 0.9030 0.9063 0.7877 0.8183 0.8220 1.4830 1.4035 1.4014 1.4845 1.4358 1.4379 0.8731 0.8758 0.8439 0.8598 1.4681 1.4391 1.4537 1.3593 1.4445 1.4370 0.8353 1.4486 2.0215 1.4918 1.3995 0.7762 1.3055 0.7403 1.2685 1.2441 0.8702 0.9118 0.9085 0.9096 0.8890 0.8687 0.8330 0.8985 0.8534 0.8501 0.8707 0.7829 1.8485 1.3644 1.3879 1.3674 1.8459 2.4592 0.8269 2.0485 0.8213 0.9094 2.0409 2.0424 0.8025 2.0394 2.0398 2.0409 1.3617 1.4458 1.4532 1.4440 1.4658 1.4375 1.4626 1.4692 0.8450 1.3086 0.7684 1.3858 0.8454 0.7714 1.2356 1.3107 1.4844 0.8348 0.8561 0.8950 0.8228 0.8343 0.8509 0.9113 0.8977</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="281">0.0505 0.0511 0.0515 0.0501 2.5572 2.5570 2.5593 0.0562 2.5451 0.0549 2.5365 0.0568 0.0551 2.5316 2.5728 2.5523 2.5811 0.0560 2.5452 0.0582 2.5960 0.0529 0.0617 2.1013 2.7780 0.0609 0.0536 0.0526 0.0626 2.5296 2.5262 0.0702 2.4889 2.4602 2.4571 2.4913 2.4696 2.4772 2.4763 2.4491 2.4844 2.4949 2.5005 2.5018 2.5272 2.5188 2.4589 2.4598 2.5386 2.4919 2.5224 2.5239 0.0541 2.5276 2.4829 0.0617 2.4907 2.5052 0.0629 2.5403 0.0543 0.0627 2.4992 2.5499 2.4857 2.4941 0.0622 2.4762 2.5258 2.5399 2.4530 2.5128 2.5417 2.5036 2.5141 2.5363 2.4912 0.0626 0.0559 2.5138 2.4937 0.0541 2.4920 2.4773 2.4844 2.5174 0.0543 2.4627 2.5276 2.4632 0.0624 2.5100 2.5643 0.0557 2.5470 2.5595 2.5493 2.5640 2.4933 0.0613 2.4629 2.4904 2.4670 0.0551 0.0559 2.5030 2.5450 2.5421 2.4534 2.4663 0.0550 2.5345 2.5465 2.4485 0.0614 2.4623 0.0601 0.0529 2.5432 0.0627 2.5026 2.5414 2.5340 2.5253 2.4883 2.4780 2.4791 2.5022 2.4859 2.5423 2.4683 2.4693 2.5036 2.5024 2.4875 2.4648 2.5162 0.0559 2.4563 2.4617 0.0541 0.0563 2.4764 2.4592 0.0550 0.0630 2.4862 2.4861 2.4952 2.5192 2.4629 2.5283 0.0559 0.0558 2.5099 2.4943 0.0532 2.5185 2.5283 2.4849 2.4781 2.4741 2.4542 2.4869 2.4731 2.4475 2.4787 2.4761 2.4647 2.4864 2.4926 2.4899 2.4673 2.5408 2.4745 2.5109 2.4438 2.4561 2.4653 2.4607 2.4665 2.4620 0.0637 0.0637 0.0619 0.0625 0.0533 0.0540 0.0539 0.0540 2.5301 2.5722 2.5803 2.5921 2.5459 2.5529 0.0562 0.0529 0.0535 0.0607 0.0576 0.0562 2.5361 2.5570 2.5521 2.5442 2.5602 2.5369 0.0570 0.0563 0.0543 0.0541 2.5594 2.5379 2.5008 2.3793 2.4932 2.5462 0.0572 2.7779 3.5411 2.7917 2.7078 0.0361 2.7669 0.0314 2.7763 2.7618 0.0521 0.0539 0.0513 0.0557 0.0522 0.0493 0.0548 0.0508 0.0562 0.0547 0.0492 0.0537 3.7285 2.4279 2.5807 2.4414 3.7794 6.4457 1.6126 5.3598 1.6005 0.0537 5.3720 5.3720 0.0625 5.3728 5.3712 5.3773 2.4130 2.4822 2.4827 2.5237 2.7832 2.5362 2.7962 2.5159 0.0566 2.7450 0.0344 2.7083 0.0571 0.0296 2.7944 2.7409 2.5344 0.0584 0.0572 0.0528 0.0554 0.0554 0.0516 0.0555 0.0543</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="281">0.0000 0.0000 0.0000 0.0000 0.0629 0.0622 0.0631 0.0000 0.0624 0.0000 0.0825 0.0000 0.0000 0.0826 0.0626 0.0625 0.0633 0.0000 0.0635 0.0000 0.0635 0.0000 0.0000 0.0861 0.0390 0.0000 0.0000 0.0000 0.0000 0.0641 0.0642 0.0000 0.0838 0.0823 0.0823 0.0834 0.0826 0.0830 0.0826 0.0831 0.0822 0.0833 0.0830 0.0833 0.0641 0.0847 0.0838 0.0824 0.0632 0.0837 0.0621 0.0643 0.0000 0.0642 0.0822 0.0000 0.0863 0.0629 0.0000 0.0631 0.0000 0.0000 0.0828 0.0631 0.0835 0.0637 0.0000 0.0823 0.0613 0.0854 0.0828 0.0850 0.0632 0.0832 0.0841 0.0634 0.0833 0.0000 0.0000 0.0621 0.0857 0.0000 0.0856 0.0819 0.0832 0.0854 0.0000 0.0828 0.0645 0.0825 0.0000 0.0852 0.0624 0.0000 0.0629 0.0646 0.0628 0.0640 0.0826 0.0000 0.0836 0.0836 0.0820 0.0000 0.0000 0.0850 0.0630 0.0633 0.0840 0.0826 0.0000 0.0636 0.0629 0.0834 0.0000 0.0827 0.0000 0.0000 0.0631 0.0000 0.0852 0.0627 0.0643 0.0641 0.0827 0.0820 0.0824 0.0834 0.0827 0.0629 0.0824 0.0822 0.0627 0.0856 0.0838 0.0831 0.0621 0.0000 0.0831 0.0828 0.0000 0.0000 0.0831 0.0825 0.0000 0.0000 0.0840 0.0839 0.0857 0.0621 0.0822 0.0643 0.0000 0.0000 0.0623 0.0857 0.0000 0.0617 0.0643 0.0826 0.0824 0.0827 0.0832 0.0844 0.0823 0.0840 0.0826 0.0832 0.0827 0.0817 0.0830 0.0836 0.0823 0.0633 0.0825 0.0850 0.0836 0.0831 0.0825 0.0833 0.0830 0.0829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0825 0.0626 0.0633 0.0634 0.0635 0.0626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0825 0.0630 0.0626 0.0830 0.0622 0.0622 0.0000 0.0000 0.0000 0.0000 0.0831 0.0621 0.0795 0.1007 0.0787 0.0620 0.0000 0.0809 0.0659 0.0805 0.0410 0.0000 0.0412 0.0000 0.0412 0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0760 0.1094 0.0544 0.1082 0.0764 9.6357 0.2092 0.0409 0.2102 0.0000 0.0383 0.0390 0.0000 0.0393 0.0394 0.0401 0.0989 0.0804 0.0794 0.0623 0.0809 0.0620 0.0804 0.0828 0.0000 0.0414 0.0000 0.0411 0.0000 0.0000 0.0414 0.0410 0.0830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="281">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.806</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">16</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="42">3.88 3.70 3.55 3.53 3.36 2.77 2.75 2.72 2.69 2.67 2.67 2.65 2.65 2.57 2.50 2.41 2.28 2.27 2.23 2.22 2.20 2.20 2.13 1.98 1.97 1.92 1.82 1.71 1.65 1.52 1.36 1.31 1.28 1.27 1.26 1.26 1.25 1.17 1.16 1.15 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="42">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="42">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="42">156 157 254 250 155 152 256 161 215 205 171 179 164 154 251 151 252 266 204 193 192 195 257 264 216 158 258 197 212 259 207 160 167 249 267 153 255 211 177 159 237 253</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="42">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.654</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">17</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">4.31 4.27 3.50 3.36 3.36 3.34 3.21 3.17 3.16 3.11 2.74 2.67 2.48 2.47 2.39 2.35 2.21 2.01 2.00 1.99 1.99 1.92 1.91 1.85 1.82 1.74 1.72 1.60 1.58 1.56 1.41 1.40 1.37 1.34 1.25 1.25 1.24 1.21 1.21 1.10 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">252 266 224 226 223 270 269 222 249 267 204 195 165 182 215 157 233 235 238 262 216 258 257 156 193 264 161 186 205 164 175 207 271 152 268 181 198 228 231 194 241</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.484</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">18</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="44">3.73 3.67 3.56 3.38 3.31 2.76 2.68 2.68 2.61 2.54 2.42 2.41 2.40 2.37 2.36 2.33 2.26 2.25 2.15 2.14 2.13 2.13 2.12 2.02 2.01 1.90 1.88 1.75 1.70 1.68 1.63 1.61 1.59 1.49 1.46 1.46 1.30 1.27 1.20 1.16 1.13 1.11 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="44">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="44"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="44">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="44">171 215 216 254 236 192 235 264 237 207 229 165 182 268 249 267 255 167 157 252 211 266 250 271 269 243 228 256 179 218 193 161 270 233 185 259 208 238 206 240 265 188 246 156</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="44">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.299</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">19</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">5.03 4.46 4.28 4.00 3.99 3.43 3.38 3.36 2.50 2.44 2.44 2.43 2.32 2.29 2.22 2.19 2.06 2.04 1.94 1.93 1.92 1.79 1.75 1.73 1.69 1.69 1.68 1.64 1.54 1.54 1.51 1.49 1.23 1.16 1.13 1.12 1.09 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">262 261 259 260 229 257 232 256 238 165 182 150 237 228 255 224 193 225 211 151 185 197 154 264 267 249 216 239 212 179 177 223 169 253 163 183 221 226</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.228</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">20</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">6.40 6.18 5.15 4.42 3.72 3.70 3.26 3.02 2.91 2.66 2.43 2.12 2.10 2.00 1.96 1.95 1.89 1.88 1.85 1.84 1.79 1.73 1.66 1.60 1.57 1.54 1.51 1.48 1.46 1.46 1.39 1.39 1.33 1.20 1.18 1.13 1.02 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">243 158 240 159 225 253 251 228 239 223 207 186 206 153 232 160 155 236 258 248 222 162 152 215 150 165 188 229 224 182 212 238 208 220 250 211 178 192 233</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">21</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">5.76 4.42 4.13 3.96 3.74 3.60 3.53 3.34 3.31 3.04 2.95 2.83 2.82 2.78 2.52 2.38 2.35 2.35 2.03 2.00 1.88 1.71 1.70 1.69 1.42 1.33 1.30 1.28 1.28 1.25 1.21 1.17 1.16 1.15 1.13 1.11 1.05 1.03 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">151 150 264 152 185 177 167 259 253 251 153 161 175 265 160 178 171 154 216 260 179 232 188 148 149 172 258 159 226 192 218 250 186 170 173 225 256 166 184 213</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.043</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">22</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="43">4.52 3.83 3.54 3.35 3.31 3.12 3.10 3.06 3.04 2.89 2.89 2.76 2.46 2.31 2.26 2.18 2.13 2.03 1.99 1.98 1.86 1.81 1.79 1.69 1.65 1.64 1.63 1.63 1.61 1.56 1.51 1.48 1.46 1.43 1.36 1.35 1.29 1.22 1.16 1.11 1.11 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="43">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="43">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="43"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="43">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="43">222 269 164 207 212 198 171 165 158 262 155 238 208 182 190 159 192 268 215 167 163 206 195 246 154 233 216 254 249 223 261 218 235 205 183 179 245 241 257 250 160 258 230</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="43">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.963</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">23</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">5.91 5.49 4.76 4.73 4.51 4.35 3.57 3.18 2.94 2.68 2.50 2.30 2.28 2.23 2.20 2.14 2.11 1.92 1.85 1.63 1.63 1.57 1.49 1.48 1.44 1.42 1.36 1.36 1.34 1.28 1.25 1.24 1.24 1.22 1.20 1.18 1.16 1.09 1.09 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">191 197 172 194 204 271 190 205 247 246 241 168 189 212 267 231 270 173 226 268 242 175 153 195 264 182 261 161 180 152 234 255 253 251 160 211 225 206 265 262 260</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.791</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">24</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">4.01 4.00 3.86 3.50 3.47 3.41 3.11 3.02 2.86 2.67 2.49 2.47 2.46 2.46 2.33 2.27 2.12 1.97 1.97 1.94 1.84 1.82 1.80 1.66 1.63 1.55 1.55 1.51 1.42 1.39 1.36 1.35 1.21 1.20 1.20 1.13 1.11 1.06 1.05 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">186 188 195 259 165 207 208 164 163 192 271 235 223 241 239 238 256 182 270 260 206 185 193 268 240 161 183 156 205 236 155 172 160 224 249 230 269 176 219 266 209</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.777</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">3.72 3.35 3.34 3.33 3.28 2.97 2.93 2.82 2.81 2.79 2.71 2.47 2.26 2.22 2.21 2.12 2.09 2.09 1.96 1.87 1.79 1.76 1.74 1.69 1.67 1.64 1.63 1.48 1.48 1.32 1.23 1.10 1.08 1.03 1.03 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">177 194 175 264 228 179 265 229 204 241 231 181 267 206 153 198 195 222 240 249 225 239 180 161 232 234 226 186 152 207 243 247 220 173 213 216 221</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.601</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">26</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="44">4.25 3.89 3.56 3.36 3.29 3.22 2.75 2.68 2.54 2.52 2.47 2.31 2.16 2.02 1.88 1.88 1.85 1.80 1.74 1.71 1.60 1.52 1.51 1.51 1.47 1.46 1.40 1.38 1.37 1.35 1.28 1.25 1.20 1.17 1.15 1.11 1.09 1.07 1.06 1.06 1.05 1.04 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="44">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="44"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="44">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="44">251 229 250 246 231 181 172 267 268 249 232 271 218 265 216 228 198 264 152 245 167 180 258 194 185 234 153 253 241 237 226 204 173 155 158 214 188 179 210 221 195 174 199 157</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="44">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.527</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">27</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="44">4.14 4.13 4.06 3.57 3.51 3.39 3.33 3.04 2.75 2.51 2.35 2.33 2.26 2.18 2.06 2.00 1.85 1.80 1.75 1.73 1.71 1.68 1.64 1.60 1.58 1.55 1.51 1.50 1.43 1.38 1.37 1.36 1.33 1.32 1.29 1.29 1.28 1.28 1.21 1.18 1.17 1.09 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="44">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="44"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="44">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="44">208 261 171 167 262 207 243 255 183 223 182 204 211 236 224 163 252 151 260 268 165 195 209 240 226 161 206 170 150 192 169 152 230 227 266 254 257 222 156 219 194 158 200 203</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="44">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.338</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">28</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">14.61 14.54 9.40 9.25 8.38 8.31 8.00 7.85 3.45 3.44 3.30 3.18 2.31 2.22 1.75 1.56 1.21 1.11 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">74 77 68 80 78 79 75 76 81 85 73 69 82 84 72 70 71 83 92</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.323</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">29</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">4.41 4.03 3.98 3.42 3.42 3.30 3.04 2.98 2.93 2.91 2.88 2.87 2.44 2.41 2.38 2.30 2.06 2.02 1.91 1.83 1.78 1.73 1.67 1.55 1.50 1.39 1.39 1.19 1.18 1.15 1.15 1.13 1.12 1.08 1.03 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">260 185 259 258 212 175 263 177 188 163 184 190 201 211 226 257 231 208 186 165 267 266 152 192 233 202 157 229 168 181 238 178 156 243 262 199 232</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.295</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">30</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">3.92 3.64 3.25 3.04 3.00 2.93 2.77 2.72 2.66 2.57 2.55 2.39 2.16 2.10 2.05 1.96 1.90 1.82 1.75 1.71 1.69 1.56 1.56 1.47 1.45 1.42 1.38 1.38 1.37 1.26 1.25 1.24 1.23 1.23 1.21 1.20 1.17 1.14 1.13 1.12 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">197 191 222 183 198 238 193 158 239 181 159 265 249 150 255 192 182 179 264 207 244 217 231 208 252 187 206 189 259 214 251 258 262 151 169 267 253 174 225 190 185</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.253</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">31</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">16.08 13.04 11.71 8.42 8.36 7.73 7.64 7.28 4.34 4.30 2.62 2.53 2.42 2.20 1.74 1.70 1.59</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">59 109 60 58 57 56 55 104 62 61 100 102 64 63 65 98 99</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.140</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">32</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">5.74 5.10 5.01 4.56 4.14 3.97 3.49 3.30 3.28 3.25 3.20 3.15 3.03 2.98 2.75 2.46 2.27 2.27 2.12 2.04 1.95 1.92 1.83 1.57 1.56 1.35 1.30 1.27 1.19 1.11 1.09 1.08 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">237 225 236 154 159 220 160 239 162 221 240 253 248 235 232 244 153 155 150 169 149 148 261 233 166 206 178 256 258 257 270 212 163 218</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.029</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">33</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">9.28 7.11 7.00 6.72 5.93 5.73 5.30 4.96 4.94 4.29 3.77 3.64 3.34 3.01 1.91 1.58 1.52 1.44 1.40 1.39 1.30</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">68 80 82 84 81 85 73 69 83 74 72 92 70 71 93 60 86 87 97 98 99</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.010</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">34</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">4.31 4.20 3.74 3.68 3.03 2.96 2.90 2.72 2.63 2.47 2.27 2.18 2.18 2.03 1.89 1.86 1.85 1.73 1.62 1.59 1.52 1.52 1.39 1.39 1.27 1.27 1.19 1.17 1.15 1.15 1.14 1.12 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">218 156 250 150 254 210 233 157 228 174 265 198 188 225 240 161 179 183 245 197 151 148 191 181 246 216 249 196 243 232 160 186 217</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">35</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="44">3.81 3.59 3.46 3.09 2.75 2.72 2.69 2.55 2.31 2.29 2.20 2.19 2.18 2.17 2.02 2.02 1.99 1.99 1.93 1.92 1.91 1.82 1.63 1.61 1.60 1.54 1.53 1.51 1.51 1.48 1.46 1.38 1.29 1.25 1.23 1.23 1.19 1.19 1.16 1.12 1.11 1.10 1.09 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="44">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="44"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="44">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="44">270 260 163 153 160 212 155 149 154 177 263 171 261 166 148 266 178 271 252 219 190 179 213 269 164 156 206 267 159 167 254 150 231 265 227 237 215 201 258 253 157 202 165 186</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="44">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.913</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">36</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">9.69 8.83 6.88 6.85 6.46 6.40 5.81 5.52 4.47 4.09 3.81 3.68 3.25 2.97 2.21 2.16 2.09 1.58 1.48 1.42 1.33 1.26 1.24 1.23 1.16 1.08 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">104 60 98 100 102 99 62 61 64 63 65 97 109 94 80 68 59 101 73 69 103 81 274 85 72 70 77 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.850</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">37</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">5.89 4.76 3.88 3.86 3.24 3.13 3.04 2.72 2.62 2.49 2.44 2.29 2.25 2.15 2.07 2.05 1.99 1.98 1.97 1.84 1.75 1.74 1.71 1.67 1.59 1.52 1.50 1.40 1.36 1.28 1.27 1.26 1.16 1.07 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">157 167 239 257 256 170 253 224 215 225 208 209 223 183 203 160 246 156 159 178 205 200 244 268 152 196 166 240 227 197 185 171 238 266 213</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.721</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">38</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="42">3.08 3.01 2.59 2.56 2.47 2.46 2.39 2.37 2.23 2.18 2.17 2.12 2.10 2.02 1.99 1.94 1.89 1.80 1.77 1.76 1.71 1.68 1.65 1.55 1.54 1.47 1.43 1.42 1.35 1.34 1.29 1.27 1.27 1.26 1.23 1.20 1.17 1.17 1.13 1.13 1.12 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="42">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="42">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="42">261 153 268 185 149 176 232 193 184 183 169 262 187 186 221 229 152 208 156 243 172 192 265 174 194 240 209 198 201 236 251 210 148 253 247 155 269 235 173 217 161 220</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="42">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.703</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">39</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">6.05 4.14 3.16 3.15 2.92 2.92 2.80 2.76 2.12 2.05 1.98 1.95 1.92 1.84 1.84 1.83 1.82 1.79 1.76 1.74 1.73 1.61 1.60 1.54 1.49 1.48 1.37 1.36 1.34 1.27 1.25 1.25 1.22 1.19 1.18 1.15 1.12 1.11 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">235 218 236 206 153 233 166 213 271 265 216 230 184 160 163 172 232 221 200 241 185 177 246 256 201 194 257 220 195 202 254 204 248 186 179 158 161 193 240</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.638</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">40</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">7.05 6.59 6.41 6.05 5.96 5.94 5.55 5.50 4.21 4.16 3.88 3.54 3.47 3.44 2.45 1.96 1.85 1.45 1.41 -1.39 1.35 1.33 1.29 -1.29 1.21 1.21 1.20 1.07 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">S S S S S S S S S S S S S S S S S S S P:x S S S P:x S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">77 72 71 70 73 78 76 69 79 68 75 82 83 84 92 74 109 93 64 74 65 62 63 68 56 61 55 86 87 81</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.624</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">41</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">6.57 5.13 4.06 3.84 3.83 3.58 3.56 3.52 3.42 3.26 2.80 2.79 2.31 2.20 2.19 2.10 2.08 2.06 1.92 1.87 1.53 1.50 1.34 1.33 1.33 1.26 1.26 1.24 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">172 168 190 191 246 164 173 189 194 247 205 245 198 242 224 270 180 269 231 255 234 241 240 187 211 181 175 209 203</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.543</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">42</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.71 5.70 5.66 5.65 5.56 5.33 5.22 5.04 4.85 4.72 4.72 4.23 3.74 3.32 2.62 2.50 2.36 2.09 1.71 1.39 -1.32 -1.23 1.14 -1.10 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S S S S S S S S S S S S S S P:y P:y S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 11.972 -14.091 11.972 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 2.00 0.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">56 64 65 109 55 98 63 58 99 57 62 61 97 59 94 60 100 102 101 103 60 59 82 104 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.486</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">43</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">5.70 4.03 3.78 3.55 3.52 3.30 2.68 2.61 2.47 2.44 2.35 2.25 2.14 2.12 1.99 1.92 1.81 1.77 1.73 1.66 1.58 1.49 1.48 1.46 1.38 1.34 1.32 1.30 1.29 1.25 1.23 1.23 1.22 1.17 1.17 1.17 1.12 1.08 1.08 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">241 242 191 224 252 154 178 215 211 247 253 266 226 234 190 157 203 189 248 209 237 265 256 162 200 163 202 196 261 194 169 213 188 271 216 240 199 255 193 155</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.396</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">44</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">5.86 4.52 4.39 3.22 2.73 2.60 2.50 2.49 2.47 2.42 2.37 2.09 2.06 2.05 2.02 1.94 1.89 1.86 1.81 1.80 1.68 1.65 1.60 1.56 1.52 1.49 1.48 1.44 1.43 1.38 1.27 1.22 1.17 1.10 1.10 1.07 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">198 188 254 181 218 231 183 234 205 255 258 171 227 204 210 187 199 239 222 164 245 196 260 186 241 158 253 251 263 161 229 232 157 268 230 219 174 221</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.326</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">45</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">7.42 4.00 3.81 3.39 3.37 3.35 3.32 3.31 3.18 3.13 2.93 2.79 2.77 2.58 2.35 2.06 2.03 1.91 1.91 1.83 1.56 1.54 1.45 1.34 1.33 1.30 1.25 1.24 1.24 1.14 1.13 1.12 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">175 173 180 211 231 163 170 214 195 194 250 196 181 257 193 217 167 179 226 219 246 218 164 189 258 262 266 230 263 165 159 177 236</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.205</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">46</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">4.44 4.03 3.84 3.41 3.36 3.30 3.11 2.89 2.75 2.70 2.44 2.22 2.16 2.00 1.97 1.89 1.69 1.62 1.59 1.54 1.47 1.46 1.45 1.42 1.42 1.34 1.32 1.29 1.27 1.18 1.14 1.11 1.10 1.09 1.06 1.02 1.02 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">269 270 167 266 194 252 241 246 172 253 193 170 154 249 267 222 227 219 215 244 155 189 180 239 179 234 226 168 260 183 245 242 247 173 263 203 251 209 163</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.021</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">47</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">4.63 4.53 4.25 3.95 3.70 3.53 3.37 3.10 3.08 2.80 2.50 2.46 2.22 2.07 2.00 1.82 1.80 1.79 1.76 1.75 1.68 1.67 1.67 1.67 1.65 1.41 1.37 1.34 1.22 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">176 190 186 256 197 183 202 199 193 231 255 234 233 246 204 218 194 230 187 168 245 227 159 192 175 252 269 254 163 240 201</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.997</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">48</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">5.41 5.07 4.27 4.01 3.15 3.14 3.12 2.64 2.53 2.28 2.25 2.21 2.19 2.02 1.93 1.87 1.85 1.60 1.58 1.54 1.52 1.44 1.41 1.41 1.35 1.33 1.33 1.28 1.27 1.19 1.13 1.13 1.08 1.05 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">150 265 174 225 177 160 206 153 208 232 181 235 230 214 238 231 148 161 189 191 220 200 210 243 211 199 159 185 184 261 255 172 179 217 168 266</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">49</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">5.23 4.11 3.79 3.74 3.50 3.47 2.85 2.82 2.57 2.37 2.26 2.20 2.14 2.05 1.95 1.90 1.78 1.73 1.65 1.57 1.55 1.54 1.51 1.42 1.41 1.40 1.39 1.34 1.32 1.21 1.18 1.16 1.14 1.13 1.10 1.09 1.08 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">239 191 153 251 261 184 201 177 217 209 150 262 214 208 158 240 181 250 151 244 175 223 206 164 189 180 159 198 266 185 165 183 245 258 203 161 247 149 172</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.757</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">50</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">3.99 3.88 3.60 3.51 3.13 2.89 2.74 2.71 2.58 2.49 2.36 2.20 2.19 2.18 2.04 2.03 2.02 2.02 1.95 1.95 1.90 1.68 1.68 1.66 1.65 1.63 1.61 1.54 1.52 1.46 1.42 1.32 1.25 1.23 1.23 1.10 1.04 1.03 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">237 155 220 215 224 261 229 219 260 185 250 270 156 238 188 225 203 212 241 174 169 163 210 221 269 263 251 227 196 209 271 249 207 195 160 162 190 200 194 166</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.664</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">51</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">4.68 3.36 3.31 3.25 3.05 2.94 2.93 2.70 2.67 2.65 2.53 2.47 2.44 2.30 2.14 2.13 2.04 1.89 1.85 1.78 1.71 1.68 1.54 1.53 1.52 1.52 1.46 1.41 1.41 1.40 1.39 1.34 1.21 1.20 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">228 257 233 178 198 196 169 244 202 171 190 188 187 243 210 218 232 242 177 172 231 268 236 205 199 256 215 254 163 221 264 159 183 230 269 170</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.644</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">52</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">19.01 13.24 13.17 9.81 7.56 4.37 4.17 3.75 3.32 3.18 2.42 2.03 -1.87 1.27 1.25 1.16 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S P:z S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">87 84 86 82 81 90 91 88 89 93 80 92 83 74 104 83 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.619</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">53</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">9.50 9.45 9.20 6.79 5.64 5.28 5.19 4.51 3.45 3.18 2.91 2.84 2.20 2.17 1.93 1.74 1.64 1.61 1.59 1.55 1.52 1.49 1.47 1.31 1.31 -1.20 1.14 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 11.972 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">93 80 86 85 82 92 74 104 77 83 94 88 89 59 79 75 71 274 84 87 102 97 100 273 109 81 72 70 95</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.608</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">54</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">7.56 6.74 6.06 4.72 3.49 3.04 3.00 2.92 2.75 2.51 2.44 2.26 2.07 2.05 1.91 1.87 1.83 1.75 1.72 1.63 1.41 1.28 1.16 1.13 1.09 1.09 1.09 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">248 149 148 162 151 236 158 154 235 213 240 161 229 220 258 152 265 221 243 157 238 153 155 237 271 218 166 156</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.563</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">55</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">5.09 4.41 3.45 3.28 2.74 2.61 2.57 2.48 2.11 1.98 1.89 1.89 1.84 1.73 1.70 1.52 1.51 1.49 1.43 1.37 1.37 1.35 1.32 1.31 1.31 1.23 1.23 1.22 1.22 1.11 1.10 1.10 1.08 1.07 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">101 103 99 98 201 160 203 263 167 191 166 223 200 188 190 106 258 240 192 105 165 221 245 230 156 182 237 232 178 253 102 108 227 159 169 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-1 C-1 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-1 C-2 C-2 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.546</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">56</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">16.41 15.01 11.50 11.24 4.75 4.01 3.89 3.74 3.41 3.22 -1.99</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S S S S S S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">101 103 99 98 106 102 105 108 107 100 97</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.379</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">57</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">4.51 4.48 4.10 3.79 3.48 2.94 2.72 2.71 2.58 2.54 2.35 2.33 2.33 2.19 2.15 2.00 1.97 1.74 1.58 1.57 1.37 1.36 1.36 1.33 1.33 1.22 1.21 1.21 1.17 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">152 166 213 264 169 251 220 216 238 151 148 161 149 208 200 244 230 219 170 235 157 258 225 227 194 226 241 229 206 261</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">58</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">2.89 2.71 2.69 2.55 2.52 2.45 2.41 2.37 2.34 2.30 2.28 2.23 2.21 2.12 1.86 1.83 1.79 1.76 1.71 1.68 1.67 1.57 1.57 1.45 1.43 1.43 1.41 1.35 1.33 1.22 1.20 1.18 1.08 1.05 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">179 246 174 210 177 253 164 214 217 162 208 200 166 199 225 236 205 243 229 247 187 194 230 206 172 211 176 159 241 213 202 255 232 245 148 242</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.362</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">59</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">9.46 7.49 6.56 4.79 4.76 4.30 3.00 2.84 2.71 2.59 2.47 2.20 2.15 1.95 1.93 1.80 1.80 1.71 1.56 1.55 1.44 1.30 1.26 1.21 1.16 1.16 1.13 1.08 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">104 59 109 80 74 77 94 103 65 87 97 86 101 58 57 71 60 64 100 63 99 102 84 68 75 79 82 72 70 98</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">60</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">4.40 4.36 3.34 2.88 2.84 2.84 2.59 2.29 2.27 2.23 2.16 1.97 1.96 1.92 1.90 1.77 1.72 1.72 1.72 1.65 1.61 1.57 1.50 1.49 1.47 1.44 1.34 1.33 1.29 1.24 1.23 1.22 1.13 1.10 1.08 1.06 1.03 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">221 228 259 207 262 256 161 186 209 232 215 170 203 201 184 183 202 222 227 213 156 176 233 220 268 158 255 175 241 180 231 206 149 257 238 254 205 248 148</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.168</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">61</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">3.08 2.99 2.93 2.92 2.92 2.76 2.64 2.40 2.29 2.20 2.18 2.09 2.06 2.05 1.94 1.80 1.77 1.77 1.71 1.70 1.52 1.45 1.44 1.40 1.37 1.34 1.29 1.29 1.25 1.24 1.19 1.18 1.18 1.12 1.11 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">244 203 209 248 183 184 186 222 260 176 163 250 264 201 178 239 231 181 153 206 221 198 151 162 253 202 192 217 267 261 175 246 226 155 150 227</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.045</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">62</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">11.42 4.87 4.15 4.07 4.05 3.65 3.53 3.45 3.34 3.14 2.90 2.84 2.11 1.90 1.84 1.68 1.62 1.59 1.58 1.51 1.43 1.42 1.30 1.29 1.26 1.24 1.20 1.19 1.07 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S S S S S S S S S S S S S S S S S S S S S P:x S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">93 87 92 273 103 109 59 274 86 101 77 74 94 65 60 90 71 95 68 91 99 92 107 84 108 89 88 106 105 64 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-1 C-1 C-1 N C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.035</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">63</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">4.60 4.28 4.19 3.83 3.77 3.63 2.63 2.59 2.29 2.08 2.04 1.86 1.82 1.69 1.60 1.56 1.55 1.53 1.50 1.47 1.43 1.42 1.36 1.36 1.34 1.34 1.25 1.25 1.15 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">187 168 226 223 172 198 243 182 268 178 204 185 186 212 213 270 260 159 208 238 210 165 247 202 206 263 229 211 252 214 269</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.985</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">64</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">4.92 4.59 4.10 3.99 3.38 3.27 3.24 2.61 2.44 2.25 2.24 2.22 2.17 2.08 1.97 1.95 1.85 1.83 1.78 1.69 1.65 1.61 1.56 1.56 1.49 1.34 1.22 1.21 1.20 1.19 1.19 1.12 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">211 269 185 193 224 219 263 254 250 235 271 245 260 227 152 222 190 157 242 196 216 210 197 194 205 167 154 264 246 156 180 188 258</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">65</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.76 5.74 4.98 4.42 4.26 4.20 3.93 3.60 3.50 3.21 3.17 3.15 2.74 2.72 2.51 2.43 2.29 2.27 2.14 1.65 1.54 1.47 1.29 1.25 1.22 1.07 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">255 189 195 234 164 197 242 191 247 204 271 266 270 212 241 199 268 205 173 249 258 175 168 252 165 238 246 202</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.862</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">66</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">60.97 11.94 6.99 6.34 5.91 5.85 3.60 -3.32 1.56 -1.32 -1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 2 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S P:x S S P:x P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-14.091 -14.091 -6.661 -18.911 -5.593 -6.661 -6.661 11.972 -5.593 10.544 10.544</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 1.00 2.00 0.67 1.00 1.00 0.00 0.67 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">67 66 14 272 66 15 13 66 67 13 15</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">C-1 C-1 H-1 N C-1 H-1 H-1 C-1 C-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.793</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">67</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">6.15 5.83 3.24 2.63 2.58 2.43 2.41 2.27 2.17 2.16 2.16 2.06 2.02 1.93 1.84 1.82 1.76 1.73 1.68 1.58 1.55 1.54 1.52 1.52 1.35 1.35 1.33 1.27 1.26 1.23 1.22 1.21 1.17 1.14 1.09 1.08 1.07 1.04 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">171 196 230 183 256 163 215 239 170 231 153 150 181 240 229 156 194 253 216 162 188 245 262 218 159 192 212 151 217 241 161 259 244 195 197 267 149 261 235 238</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.708</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">68</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">4.77 3.53 3.41 2.88 2.77 2.75 2.75 2.61 2.54 2.36 2.33 2.20 2.19 2.02 1.88 1.83 1.69 1.69 1.68 1.66 1.48 1.48 1.45 1.42 1.36 1.36 1.34 1.32 1.30 1.30 1.29 1.19 1.17 1.16 1.12 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">192 154 201 157 182 179 261 170 167 165 206 252 265 169 239 237 209 243 208 216 213 250 188 160 174 266 218 200 233 238 158 263 253 227 257 189</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.682</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">69</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">10.92 9.71 9.35 7.93 5.98 4.82 4.59 4.42 4.11 4.08 4.05 3.54 3.22 3.22 2.97 2.87 2.72</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">87 86 68 71 74 88 77 90 78 89 91 72 70 76 81 80 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.657</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">70</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">4.81 4.66 4.61 4.32 4.29 4.04 3.31 3.29 3.15 3.09 2.91 2.38 2.29 2.22 2.11 2.00 1.95 1.92 1.73 1.73 1.44 1.29 1.26 1.14 1.10 1.09 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">180 270 252 173 267 222 214 187 226 249 204 194 223 176 242 217 182 271 266 195 175 247 233 177 189 158 234 269</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.604</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">71</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">10.59 10.05 9.79 8.35 5.46 4.78 4.66 4.13 4.13 4.02 3.97 3.68 3.46 3.30 3.27 3.13 3.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">103 60 101 65 59 108 106 109 56 105 107 64 104 55 63 100 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">72</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">3.40 3.31 3.29 3.03 2.71 2.58 2.52 2.49 2.43 2.32 2.31 2.22 2.19 1.99 1.98 1.97 1.96 1.91 1.67 1.60 1.57 1.51 1.50 1.40 1.35 1.33 1.31 1.29 1.28 1.26 1.22 1.22 1.18 1.10 1.09 1.07 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">269 234 179 210 251 202 199 149 245 236 228 235 224 223 157 176 217 257 155 264 154 232 174 159 246 211 160 231 266 253 262 177 187 248 191 270 219 150 184</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.517</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">73</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">4.08 4.04 2.92 2.77 2.50 2.35 2.35 2.34 2.28 2.02 2.00 1.94 1.91 1.88 1.82 1.78 1.75 1.74 1.74 1.66 1.66 1.65 1.47 1.40 1.39 1.38 1.37 1.35 1.35 1.34 1.26 1.24 1.20 1.20 1.18 1.15 1.10 1.08 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">170 207 150 181 227 158 197 172 233 152 220 215 255 214 259 174 237 270 155 163 153 188 262 218 183 230 180 204 165 265 161 212 236 178 222 186 244 250 148</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.434</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">74</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">10.21 7.49 6.12 5.48 5.47 4.75 2.53 2.43 2.15 1.98 1.78 1.78 1.68 1.61 1.50 1.46 1.46 1.33 1.26 1.23 1.15 1.14 1.14 1.13 1.12 1.07 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S S S S S S P:x P:y S P:y P:x S S S S S S S S S P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -5.593 -7.381 -14.091 -5.593 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -11.559 -14.091 -14.091 -30.323</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 2.00 0.67 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.67 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">94 92 96 97 95 83 274 103 101 96 274 68 95 273 60 87 71 80 107 65 273 108 106 281 105 86 281</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 N C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 F C-1 C-1 F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.382</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">75</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">4.33 4.12 3.47 3.30 2.88 2.38 2.37 2.25 2.24 2.21 2.19 2.05 2.02 1.99 1.97 1.95 1.91 1.88 1.84 1.82 1.76 1.76 1.75 1.74 1.64 1.63 1.62 1.58 1.47 1.43 1.35 1.32 1.31 1.28 1.24 1.20 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">259 254 220 201 212 193 216 197 232 241 175 163 240 183 264 198 156 206 231 260 209 169 210 162 172 186 203 184 271 219 207 194 239 246 181 192 190 229</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">76</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">3.68 3.22 3.20 3.19 3.18 3.16 2.99 2.98 2.89 2.76 2.67 2.51 2.48 2.24 2.02 1.99 1.90 1.88 1.84 1.81 1.72 1.70 1.59 1.48 1.47 1.45 1.41 1.39 1.38 1.35 1.26 1.24 1.24 1.23 1.17 1.11 1.07 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">249 190 151 262 229 208 266 149 267 165 200 184 202 260 234 271 199 268 187 160 168 265 255 216 176 223 226 209 206 156 241 259 218 189 164 257 237 201 150</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">77</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">6.20 5.54 5.29 4.76 4.45 3.57 2.93 2.67 2.03 1.98 1.91 1.89 1.86 1.74 1.74 1.69 1.65 1.64 1.63 1.50 1.41 1.34 1.26 1.25 1.18 1.18 1.17 1.17 1.12 1.11 1.11 1.09 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">182 263 185 252 171 219 205 227 165 191 211 203 206 266 209 184 240 222 260 189 193 259 159 178 223 152 212 236 155 179 268 201 169</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">78</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">4.39 4.20 4.05 3.94 3.91 3.32 3.03 2.80 2.76 2.51 2.29 2.21 2.18 2.11 2.00 1.96 1.96 1.91 1.81 1.65 1.65 1.65 1.56 1.54 1.48 1.48 1.47 1.35 1.34 1.31 1.22 1.20 1.18 1.08 1.06 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">250 192 179 157 196 154 257 171 155 236 259 238 178 210 170 216 258 243 202 235 151 237 187 260 253 233 228 264 184 201 229 234 232 190 169 266 172</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.153</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">79</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">10.58 9.80 9.65 9.47 4.36 4.03 3.29 3.26 1.64 1.62 1.43 1.42 1.40 -1.27 1.20 1.17 1.13 -1.10 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S S S S S S S S S S S P:z S P:z P:z S S P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 11.972 -5.593 -6.661 -14.091 11.972 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.00 0.67 1.00 2.00 0.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">79 75 76 78 73 69 70 72 258 226 238 74 267 74 68 22 218 77 174</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-2 C-2 C-1 C-2 C-1 C-1 H-1 C-2 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">80</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">7.22 6.60 6.54 6.53 2.48 2.40 2.32 2.32 1.94 1.92 1.89 1.88 1.85 1.83 1.68 1.23 1.20 1.19 1.18 1.16 1.12 1.11 1.10 1.08 1.08 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">79 75 78 76 73 69 258 226 221 72 174 238 267 70 218 233 200 165 253 169 249 214 217 148 229 208 207</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.075</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">81</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">15.28 13.74 13.23 13.18 9.69 9.07 7.76 7.55 2.26 2.16 1.72 -1.63 1.50 1.34 -1.32 -1.28 1.20 1.20</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S P:z P:z S P:z S S P:z P:z S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 11.972 -6.661 -6.661 11.972 11.972 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">58 57 55 56 62 61 64 63 60 59 7 59 8 5 109 60 9 6</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 H-1 C-1 C-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.064</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">82</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">5.13 3.87 3.79 3.43 2.98 2.80 2.78 2.71 2.52 2.39 2.27 2.25 2.20 2.16 2.08 2.00 1.92 1.82 1.80 1.75 1.66 1.61 1.48 1.44 1.44 1.26 1.24 1.17 1.15 1.09 1.08 1.05 1.05 1.04 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">256 244 248 196 176 167 198 261 203 215 268 246 191 159 251 230 161 222 206 158 201 186 194 171 156 260 227 164 239 252 216 228 209 153 240 257</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.998</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">83</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">7.22 6.10 6.02 5.65 5.59 4.85 4.31 3.66 3.46 3.27 2.73 2.66 2.55 2.35 2.17 2.17 2.10 1.95 1.78 1.48 1.17 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">162 243 221 228 248 220 158 235 229 262 244 149 152 169 154 148 237 151 236 156 155 240</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.933</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">84</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">17.43 16.91 15.25 14.60 6.21 6.07 5.54 4.16 1.96 -1.72 -1.44 1.22 1.09 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 2 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S S P:z P:z S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 11.972 11.972 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.00 0.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">73 70 72 69 76 78 79 75 17 71 68 16 20 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">85</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">10.56 6.94 6.83 5.24 4.96 4.77 4.51 4.44 3.15 3.14 2.92 2.64 2.51 2.13 2.00 1.56 1.44 1.43 1.40 1.39 1.30 1.13 1.13 1.10 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">166 264 213 208 161 203 200 148 218 215 157 151 152 149 207 73 153 265 155 70 216 72 156 69 159 128</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-1 C-2 C-1 C-2 C-1 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.884</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">86</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">16.51 16.08 13.54 12.45 9.35 9.25 8.94 6.45 1.87 -1.72 -1.37 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S P:z P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 11.972 11.972 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">62 63 64 61 55 58 56 57 11 65 60 5</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.849</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">87</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">3.95 3.90 3.85 3.32 3.14 3.05 2.88 2.70 2.39 2.29 2.17 2.10 2.05 2.00 1.99 1.95 1.93 1.91 1.88 1.78 1.71 1.64 1.55 1.36 1.36 1.30 1.24 1.14 1.14 1.11 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">214 205 217 173 247 270 195 174 268 178 255 227 177 199 267 148 163 181 225 194 170 165 207 158 210 152 233 271 232 193 237 234</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.799</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">88</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">4.60 3.86 3.79 3.49 3.47 3.32 3.02 2.54 2.37 2.21 2.05 1.88 1.80 1.53 1.48 1.47 1.46 1.44 1.43 1.41 1.39 1.36 1.34 1.32 1.27 1.24 1.23 1.13 1.12 1.07 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">202 269 219 223 231 211 241 164 181 204 242 245 227 217 71 68 199 249 168 270 183 176 187 192 182 271 194 191 255 224 180</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.786</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">89</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">6.82 6.76 3.68 3.62 3.37 3.11 2.83 2.40 2.18 2.08 2.02 1.98 1.73 1.73 1.71 1.58 1.57 1.43 1.22 1.13 1.11 1.02 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">71 68 77 80 83 75 69 72 273 84 82 95 65 60 79 93 97 73 104 61 57 202 87 64</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.699</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">90</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">5.80 3.58 3.53 2.83 2.43 2.32 2.22 2.18 2.17 1.96 1.84 1.69 1.66 1.60 1.58 1.56 1.55 1.44 1.36 1.34 1.32 1.28 1.22 1.21 1.17 1.15 1.11 1.11 1.10 1.05 1.02 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">251 238 259 257 201 207 150 210 188 153 170 192 185 161 198 175 182 205 229 246 266 225 169 176 271 151 160 256 177 216 174 178 209</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.674</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">91</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">8.05 7.52 5.44 4.19 4.07 3.48 3.40 3.08 2.66 2.63 2.57 2.20 2.07 1.98 1.97 1.94 1.89 1.50 1.43 1.32 1.18 1.05 1.03 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S S S S S S S S S S S S S P:x P:y S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">65 60 109 96 57 61 104 274 97 64 99 58 71 95 98 62 68 77 59 94 97 63 108 103 107</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.563</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">92</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">4.86 4.13 3.13 2.92 2.78 2.51 2.42 2.34 2.19 2.14 2.11 1.76 1.73 1.73 1.70 1.67 1.59 1.54 1.51 1.48 1.46 1.45 1.44 1.43 1.41 1.30 1.25 1.25 1.22 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">263 184 261 178 185 175 224 188 250 239 187 225 168 165 262 153 195 207 172 209 176 150 244 158 161 159 210 170 252 229</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.459</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">93</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">3.00 2.91 2.72 2.70 2.66 2.47 2.33 2.23 2.19 2.19 2.05 2.04 2.01 1.99 1.94 1.92 1.89 1.62 1.58 1.52 1.52 1.45 1.41 1.35 1.32 1.26 1.25 1.25 1.24 1.24 1.20 1.19 1.18 1.13 1.08 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">230 239 160 209 169 260 258 174 184 206 237 200 256 235 215 213 149 254 195 204 178 150 167 189 154 214 224 196 253 210 156 218 199 220 232 201 168</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.328</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">94</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">19.68 19.24 10.38 10.24 6.20 5.04 4.34 3.99 3.76 3.43 -1.63 1.52 1.06 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S S S S S S S S S P:z P:z P:z S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">81 85 84 82 88 91 90 89 87 86 80 80 87 30 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.195</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">95</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">19.83 18.92 10.81 10.13 5.48 5.41 4.77 3.90 3.68 3.32 -1.85 1.70 1.07 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S S S P:z P:z S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">100 102 99 98 108 106 105 107 101 103 104 104 45 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">96</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">11.40 9.03 5.09 4.39 3.28 3.27 2.76 2.54 2.53 2.33 2.19 2.15 2.07 2.05 1.99 1.89 1.87 1.82 1.74 1.72 1.65 1.55 1.53 1.37 1.33 1.20 1.13 1.11 1.09 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">S S S P:x P:z P:y P:z S P:z P:y P:x S S P:z P:y S S P:x S S S S S P:y P:y P:x P:x P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -11.559 -11.559 -5.593 -11.559 -30.323 -11.559 -11.559 -5.593 -30.323 -30.323 -11.559 -11.559 -30.323 -30.323 -7.381 -14.091 -14.091 -14.091 -14.091 -30.323 -11.559 -11.559 -11.559 -11.559 -11.559 -7.381 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">2.00 2.00 2.00 1.67 1.67 0.67 1.67 2.00 1.67 1.67 0.67 2.00 2.00 1.67 1.67 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">95 96 93 276 278 92 279 276 277 281 94 277 278 280 280 280 279 273 77 83 71 74 281 276 277 278 279 277 274 281</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-1 C-1 C-1 F F C-1 F F F F C-1 F F F F F F N C-1 C-1 C-1 C-1 F F F F F F N F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.148</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">97</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">4.84 4.51 4.11 3.58 3.19 3.09 3.07 2.55 2.45 2.01 1.97 1.79 1.76 1.67 1.64 1.53 1.44 1.44 1.38 1.34 1.34 1.26 1.25 1.25 1.22 1.11 1.10 1.08 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">234 180 197 212 214 199 245 163 183 173 269 193 204 270 268 195 176 219 227 266 217 242 230 187 271 177 253 160 240</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.976</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">98</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">6.61 5.62 5.32 4.36 3.99 3.97 2.83 2.32 2.20 2.20 2.14 2.13 2.10 2.08 2.05 1.89 1.87 1.72 1.64 1.54 1.47 1.45 1.44 1.44 1.43 1.41 1.33 1.32 1.24 1.24 1.21 1.17 1.08 1.06 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S P:z S S P:y P:x S S S P:z S S S S P:y S P:x S S P:y P:x S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -11.559 -14.091 -14.091 -11.559 -7.381 -14.091 -14.091 -14.091 -11.559 -14.091 -14.091 -14.091 -18.911 -11.559 -14.091 -5.593 -30.323 -30.323 -7.381 -5.593 -30.323 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.67 2.00 2.00 1.67 1.00 2.00 2.00 2.00 1.67 2.00 2.00 2.00 2.00 1.67 2.00 0.67 2.00 2.00 1.00 0.67 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">83 96 74 71 80 77 85 78 81 93 76 69 279 73 97 281 273 59 68 79 280 109 82 65 273 280 75 92 280 279 274 94 281 104 84 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 F C-1 C-1 F N C-1 C-1 C-1 F C-1 C-1 C-1 N F C-1 C-1 F F N C-1 F C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.963</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">99</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">5.60 5.57 5.23 5.01 2.91 2.76 2.64 2.30 2.21 2.07 1.88 1.87 1.74 1.50 1.49 1.45 1.38 1.36 1.33 1.30 1.20 1.15 1.14 1.06 1.04 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S S S S S S S S S S S S S S S S P:y P:y P:y S P:y P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 0.67 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">168 242 247 189 173 234 180 245 267 249 222 226 170 183 163 219 193 227 186 190 191 172 188 241 194 244 195</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.842</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">100</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">10.57 7.55 5.96 5.44 4.31 3.64 3.32 2.73 2.54 2.54 2.51 2.22 2.20 2.19 2.17 2.13 1.66 1.64 1.43 1.40 1.38 1.32 1.30 1.28 1.24 1.24 1.17</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S S S S S S S P:y S S P:x S S S P:x S S S S S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -11.559 -14.091 -14.091 -18.911 -5.593 -14.091 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -7.381 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 1.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">93 97 59 104 65 109 102 56 95 55 94 100 61 276 98 62 274 92 99 58 83 42 60 80 74 274 57</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 F C-1 C-1 N C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.725</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">101</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">3.81 3.52 3.27 3.02 2.98 2.86 2.57 2.51 2.46 2.41 2.18 1.81 1.72 1.70 1.67 1.54 1.48 1.44 1.44 1.40 1.38 1.27 1.20 1.13 1.11 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">230 263 184 167 186 200 178 209 225 233 187 240 265 159 155 221 166 261 196 157 162 179 248 210 160 245 189</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.627</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">102</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">3.21 3.12 3.12 2.90 2.90 2.65 2.58 2.52 2.17 2.06 2.05 1.80 1.77 1.51 1.45 1.44 1.40 1.32 1.26 1.22 1.22 1.20 1.19 1.15 1.14 1.14 1.07 1.07 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">S S S S S S S S S S S S S S P:y S S P:y S P:y S S P:y S S S S P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">247 168 222 189 173 242 170 227 193 219 226 245 180 249 224 267 178 223 167 190 163 188 192 171 234 259 195 191 172 269</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.446</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">103</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">2.72 2.61 2.43 2.26 2.24 2.03 2.00 1.97 1.91 1.83 1.70 1.45 1.44 1.44 1.41 1.26 1.23 1.21 1.21 1.11 1.07 1.07 1.06 1.02 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S S S S P:x S S P:x P:x P:x S P:x P:x P:x P:x P:x P:x P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">209 232 151 192 153 200 253 196 210 179 159 258 265 187 152 228 188 220 251 237 250 150 229 155 225 251</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.408</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">104</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">2.46 2.17 1.70 1.65 1.63 1.58 1.53 1.53 1.49 1.48 1.46 1.46 1.38 1.37 1.35 1.29 1.29 1.27 1.26 1.23 1.22 1.19 1.14 1.12 1.10 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S S S S P:y S S S S P:y S P:y P:y S P:y P:y S S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 0.67 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">244 271 220 162 177 251 175 202 212 257 181 239 238 250 256 158 211 226 258 253 194 179 270 261 237 225</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.284</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">105</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">3.80 3.31 3.05 2.17 1.90 1.83 1.77 1.65 1.62 1.54 1.51 1.45 1.42 1.37 1.35 1.30 1.29 1.28 1.28 1.27 1.19 1.18 1.11 1.11 1.09 1.08 1.08 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">S S S S S S S S P:y S P:y S S S P:x S P:y S S S P:x P:y P:x P:y S P:x S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">236 155 254 149 220 258 196 230 237 178 154 152 228 201 235 244 232 167 215 257 229 243 156 150 185 151 162 158 225</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.184</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">106</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">3.50 2.80 2.59 2.32 2.14 1.81 1.76 1.69 1.63 1.61 1.60 1.55 1.52 1.45 1.39 1.28 1.14 1.14 1.10 1.09 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S S S S S S S P:y S S S S P:y P:y P:x S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">169 221 235 148 233 262 216 237 230 232 257 156 229 157 150 261 236 239 153 225 149 217</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">107</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">25.45 24.07 6.54 6.19 5.69 4.25 2.77 2.59 2.32 2.27 2.27 -1.75 1.61 1.14 1.10 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S P:y S S S S S S S S P:y P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 -5.593 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 0.67 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">89 88 86 105 106 36 40 35 39 38 37 86 101 50 51 49</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 H-1 H-1 H-1 C-1 C-1 H-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">108</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">3.16 2.31 2.26 2.06 1.97 1.70 1.66 1.59 1.47 1.46 1.34 1.23 1.21 1.20 1.20 1.15 1.03 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">176 198 248 217 159 261 221 158 231 184 210 246 250 154 263 255 213 269 197</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">109</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">29.60 26.89 6.33 5.01 4.56 3.79 3.73 3.40 3.35 2.01 1.93 1.81 -1.53</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">S S P:y S S S S S S S S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -14.091 -5.593 11.972</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">90 91 87 34 29 33 32 30 31 105 106 87 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 C-1 C-1 H-1 H-1 H-1 H-1 H-1 H-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.067</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">110</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">3.02 2.56 2.35 2.24 1.73 1.62 1.49 1.48 1.44 1.33 1.30 1.22 1.20 1.19 1.13 1.08 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S P:x S S S S S S S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">243 175 106 105 184 91 158 90 228 202 263 164 172 252 153 203 155 261</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-1 C-1 C-2 C-1 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.041</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">111</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">20.21 18.71 5.95 5.31 5.22 3.11 2.47 1.92 1.92 1.77 1.43 -1.35 1.21 1.20</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S P:x S S S S S P:y P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 11.972 -6.661 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.00 1.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">106 105 88 89 101 49 51 47 52 48 86 101 50 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 H-1 H-1 C-1 C-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-17.006</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">112</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">30.61 30.47 7.01 5.39 3.99 3.83 3.74 3.73 3.51 -1.81 1.35</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S P:x S S S S S S P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">107 108 103 1 54 2 53 4 3 103 103</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">C-1 C-1 C-1 H-1 H-1 H-1 H-1 H-1 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">113</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">3.51 1.71 1.60 1.60 1.60 1.54 1.48 1.47 1.45 1.40 1.37 1.34 1.29 1.13 1.12 1.07 1.07 1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S S S S P:x S S S S S S S S S S S P:x S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">269 217 224 231 270 179 106 255 105 148 207 176 238 232 211 174 223 253 175 159</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.952</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">114</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">2.15 2.00 1.98 1.67 1.49 1.44 1.35 1.34 1.32 1.27 1.19 1.18 1.18 1.17 1.17 1.10 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S P:y P:y S S S S S S S P:y P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">172 170 201 260 171 254 203 190 223 188 166 165 206 259 193 178 251</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.853</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">115</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">2.76 2.59 2.27 1.58 1.43 1.42 1.35 1.28 1.22 1.20 1.16 1.15 1.15 1.14 1.12 1.12 1.10 1.08 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S S S S S S S S P:y S P:x S S S S P:y S S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">259 151 246 186 252 198 251 191 204 227 185 180 234 205 171 167 270 254 152 150</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.781</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">116</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">3.02 2.95 2.90 2.80 2.66 2.43 2.39 2.38 2.37 2.30 2.23 2.22 2.22 2.06 1.99 1.86 1.74 1.72 1.62 1.60 1.51 1.45 1.43 1.40 1.35 1.29 1.26 1.25 1.23 1.20 1.15 1.14 1.11 1.08 1.08 1.06 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">P:x S S P:x P:x S P:x P:x S P:x P:x P:x S S P:x P:x P:x P:x S P:x S P:x S S P:x P:x S S S S S S P:x S S P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -6.661 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">0.67 2.00 2.00 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 2.00 2.00 0.67 0.67 2.00 1.00 1.00 2.00 2.00 2.00 0.67 2.00 1.00 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">191 242 247 190 205 197 241 211 212 255 164 194 168 189 172 212 246 266 195 197 204 204 271 268 252 195 255 137 123 180 211 164 181 234 134 268 245 231</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.758</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">117</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">6.42 5.71 5.41 3.78 3.22 3.01 2.90 2.47 2.31 2.28 2.26 2.09 1.92 1.81 1.79 1.74 1.58 1.56 1.46 1.45 1.33 1.28 1.23 1.22 1.20 1.18 1.14 1.13 1.05 1.04 1.03 1.01 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S P:x P:z P:y P:x S P:z P:z P:y P:z S P:y S S P:x S P:y S S P:y S S S S P:x S P:x S S P:x P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-14.091 -14.091 -11.559 -11.559 -11.559 -7.381 -14.091 -11.559 -11.559 -5.593 -11.559 -14.091 -11.559 -14.091 -14.091 -5.593 -14.091 -7.381 -14.091 -14.091 -5.593 -14.091 -30.323 -14.091 -14.091 -5.593 -14.091 -11.559 -14.091 -14.091 -11.559 -5.593 -30.323 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">2.00 2.00 1.67 1.67 1.67 1.00 2.00 1.67 1.67 0.67 1.67 2.00 1.67 2.00 2.00 0.67 2.00 1.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 1.67 2.00 2.00 1.67 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">92 94 276 279 281 273 80 277 278 95 280 74 280 104 82 96 96 274 95 107 93 105 276 71 59 93 89 278 99 84 277 83 280 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">C-1 C-1 F F F N C-1 F F C-1 F C-1 F C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 F C-1 C-1 C-1 C-1 F C-1 C-1 F C-1 F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">118</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">2.39 2.18 2.14 2.13 2.03 1.96 1.78 1.76 1.70 1.68 1.59 1.53 1.28 1.25 1.20 1.18 1.15 1.11 1.11 1.09 1.08 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S S S S S S S S S S S S S P:y S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">215 203 156 256 161 216 206 190 219 170 172 154 239 270 230 207 166 266 150 258 224 171</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.683</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">119</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">2.78 2.27 2.23 1.96 1.74 1.70 1.66 1.59 1.36 1.33 1.33 1.32 1.26 1.26 1.26 1.25 1.23 1.23 1.23 1.21 1.10 1.10 1.08 1.07 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S P:y S S S P:y S S P:y S S S P:y P:y P:y S P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 0.67 2.00 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">213 153 148 177 150 160 229 253 152 257 202 270 161 211 214 262 226 239 169 238 258 151 199 265 209 233</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.627</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">120</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.62 2.02 1.91 1.70 1.63 1.60 1.55 1.54 1.37 1.34 1.17 1.16 1.13 1.08 1.07 1.07 1.07 1.07 1.06 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S S P:y S S S S P:y S S S S P:y S S S S S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">203 177 258 233 228 225 249 166 221 235 208 155 265 262 257 227 167 191 201 194 251</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.568</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">121</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">2.61 2.54 2.02 1.80 1.68 1.61 1.51 1.50 1.50 1.42 1.35 1.30 1.25 1.14 1.13 1.13 1.11 1.09 1.09 1.09 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S P:x S S S S S S S S P:x S S P:x S S S S S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">204 174 194 173 234 180 250 244 181 211 271 249 207 164 266 218 195 220 160 148 231 270</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.487</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">122</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">3.12 2.38 2.27 2.13 2.06 1.78 1.75 1.60 1.57 1.51 1.49 1.48 1.46 1.45 1.44 1.41 1.40 1.34 1.28 1.27 1.25 1.23 1.22 1.19 1.15 1.13 1.08 1.07 1.04 1.03 1.03 1.03 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S S S P:x S P:x S P:x P:x S S S P:x P:x P:x S S P:x P:x S P:x S S P:x S P:x P:x P:x S S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 0.67 2.00 2.00 2.00 0.67 0.67 0.67 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 0.67 2.00 0.67 0.67 0.67 2.00 2.00 0.67 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">196 235 154 258 215 193 171 152 208 218 157 156 236 192 151 188 230 250 152 207 209 157 192 216 170 256 254 179 153 262 187 251 188 140</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.452</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">123</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">2.45 2.34 2.31 2.22 2.14 2.00 1.91 1.84 1.83 1.82 1.72 1.70 1.61 1.46 1.46 1.42 1.42 1.40 1.34 1.34 1.22 1.15 1.12 1.11 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S P:x S S S P:x S P:x S P:x S P:x S P:x P:x S S P:x P:x P:x S S S P:x P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 0.67 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 2.00 0.67 2.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 2.00 2.00 2.00 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">189 181 234 180 249 246 268 231 267 266 252 211 174 165 255 168 255 172 267 252 212 178 271 271 249 214</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.311</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">124</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">4.07 3.88 3.06 2.96 2.05 1.90 1.86 1.75 1.69 1.60 1.51 1.50 1.38 1.23 1.23 1.22 1.20 1.20 1.16 1.14 1.11 1.09 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S S S S S P:x P:x P:x S S S S S S P:x S P:x S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">214 199 205 245 182 195 267 164 164 165 183 249 217 174 197 176 204 163 268 205 200 183 163 271</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.294</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">125</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">3.96 3.45 3.42 3.34 3.00 2.86 2.85 2.84 2.77 2.34 2.09 1.96 1.94 1.86 1.84 1.83 1.72 1.68 1.40 1.34 1.29 1.26 1.17 1.11 1.08 1.04 1.03 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">S S P:x S S P:y S S S S S S P:x S S S P:x S S S P:x P:x S P:x S S P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-14.091 -14.091 -7.381 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -11.559 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">2.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 1.67 0.67 2.00 0.67 2.00 2.00 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">74 71 273 77 83 274 93 59 85 65 109 97 92 80 104 73 84 76 69 79 276 68 62 72 100 61 77 68 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-1 C-1 N C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 F C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.287</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">126</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">3.04 2.60 2.04 1.98 1.93 1.84 1.82 1.73 1.71 1.67 1.66 1.65 1.57 1.38 1.35 1.33 1.24 1.20 1.16 1.14 1.14 1.11 1.11 1.10 1.09 1.07 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S S S S P:x S S S S S P:y S S S S P:y P:x P:y S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">165 227 187 194 188 186 263 182 170 260 184 168 199 163 214 185 247 163 249 219 183 245 191 266 173 240 244</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.190</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">127</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">2.27 2.25 2.19 2.12 1.73 1.60 1.45 1.35 1.31 1.24 1.21 1.19 1.19 1.19 1.19 1.17 1.17 1.16 1.14 1.13 1.11 1.10 1.09 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S S S S S S S P:x S S S S S P:x S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">218 222 200 223 268 163 158 265 193 174 234 168 224 198 214 187 194 171 166 216 259 189 208 195 227</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.176</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">128</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">8.39 5.54 5.39 5.06 4.89 4.78 4.23 4.16 3.77 3.72 2.98 2.68 2.53 2.50 2.32 2.19 2.15 1.59 1.53 1.37 1.31 1.24 1.24 1.22 1.11 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S S P:z S S S P:z S P:z S S P:z P:z P:x S P:z S S S P:x P:x S S P:x S S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -14.091 -6.661 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 0.67 0.67 0.67 1.00 0.67 2.00 2.00 1.00 0.67 0.67 2.00 2.00 0.67 2.00 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">81 84 80 82 88 85 77 75 83 91 78 86 74 82 26 87 79 86 24 76 84 90 76 85 87 38 80 25</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.091</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">129</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.51 2.16 1.99 1.97 1.86 1.78 1.78 1.55 1.51 1.44 1.38 1.38 1.36 1.34 1.29 1.25 1.16 1.10 1.08 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S S S S S S S S S S S S S S S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">248 200 221 162 166 178 213 245 218 263 208 226 158 235 228 251 220 161 177 240 207</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.078</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">130</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">7.35 6.21 5.62 5.21 5.18 4.81 4.23 3.86 3.72 3.31 2.49 2.47 2.38 2.34 2.18 2.07 1.91 1.85 1.60 1.59 1.58 1.41 1.26 1.24 1.08 1.07 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S P:z S S S P:z S S P:z S P:y S P:z S P:z S S S P:z S P:y S S P:z P:y S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -6.661 -14.091 -6.661 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 0.67 2.00 0.67 1.00 2.00 1.00 0.67 2.00 0.67 2.00 2.00 0.67 0.67 2.00 1.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">102 104 100 99 98 97 108 58 109 106 99 55 101 57 59 45 56 43 103 105 98 103 101 60 56 107 3 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.036</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">131</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">4.81 4.29 3.54 2.83 2.75 2.44 2.39 2.14 2.10 2.06 2.04 1.84 1.84 1.77 1.74 1.60 1.57 1.41 1.41 1.40 1.34 1.24 1.21 1.13 1.12 1.11 1.11 1.09 1.06 1.05 1.04 1.03 1.03 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">S S S P:x S S S S S P:y S S S P:z P:x P:x S P:y P:y P:y P:y S S S S S S P:y P:y S P:y S P:y P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -11.559 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -11.559 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -18.911 -6.661 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -11.559 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">2.00 2.00 2.00 1.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 1.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 1.00 2.00 0.67 0.67 2.00 0.67 2.00 0.67 1.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">109 65 59 276 100 97 77 57 71 95 60 62 61 279 96 94 74 104 55 60 64 79 92 73 274 41 58 94 63 68 58 85 59 280 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-1 C-1 C-1 F C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 F C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.948</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">132</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">4.11 3.96 3.77 3.39 2.83 2.69 2.09 2.03 1.52 1.39 1.32 1.31 1.30 1.28 1.26 1.21 1.18 1.18 1.15 1.12 1.10 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">S S S S S S S S P:y P:y S S P:y S P:y S S S P:y P:y P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 0.67 2.00 1.00 2.00 0.67 0.67 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">219 168 242 231 241 170 183 224 190 214 217 173 163 182 234 175 145 176 182 196 267 171 270</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.885</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">133</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">3.72 2.50 2.45 2.22 1.55 1.52 1.36 1.35 1.33 1.32 1.32 1.20 1.17 1.15 1.13 1.09 1.08 1.08 1.07 1.07 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S S P:y S S S S S S S S S S S S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">176 217 179 212 187 209 202 195 198 204 262 206 197 184 239 192 231 222 271 214 268</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">134</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">3.61 3.10 2.67 2.39 2.04 2.01 1.91 1.60 1.54 1.51 1.41 1.29 1.28 1.24 1.22 1.19 1.12 1.09 1.08 1.07 1.07 1.06 1.05 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S S P:y S S S P:y S S S P:y S S P:x S S S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -6.661 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 1.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">244 247 181 202 227 239 149 169 269 199 226 163 189 261 180 116 249 254 238 178 175 256 165 260</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.750</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">135</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">6.74 6.68 6.23 5.91 5.81 5.35 4.61 3.92 3.33 3.26 2.58 2.56 2.56 2.27 2.26 1.82 1.63 1.62 1.51 1.36 1.33 1.31 1.26 1.25 1.23 1.21 1.07 1.06 1.04 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">P:z S P:z S S S S S S P:z S S S P:z P:x P:x P:x S P:x S S P:x S S S S P:z S S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">68 70 74 78 72 76 73 79 69 71 81 85 75 77 69 75 79 17 73 20 88 84 16 19 21 25 83 23 22 86 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 H-1 H-1 H-1 H-1 C-1 H-1 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.668</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">136</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">7.62 6.99 6.90 5.62 5.50 4.78 4.68 4.57 4.10 3.23 2.81 2.67 2.44 2.11 1.91 1.75 1.66 1.62 1.60 1.58 1.49 1.47 1.42 1.33 1.12 1.09 1.08 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z S S S P:z S S S P:z S S S S P:y P:y S P:y P:z S P:y P:y S P:z S S S S S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -14.091 -6.661 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 2.00 2.00 1.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">60 63 64 56 59 62 55 61 65 102 58 100 57 61 62 11 58 97 9 57 99 12 109 10 108 106 6 7 98</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 H-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.577</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">137</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">3.58 2.46 2.36 2.17 1.84 1.83 1.71 1.69 1.60 1.42 1.33 1.32 1.31 1.30 1.29 1.27 1.25 1.25 1.23 1.17 1.15 1.11 1.09 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S P:y P:y P:y S S S S S S S S S S S S P:y S S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">220 221 201 213 225 232 260 237 178 114 186 187 259 155 198 243 229 152 223 184 253 185 222 162 150</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.528</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">138</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">9.17 8.61 6.51 5.15 4.84 4.24 4.02 3.94 3.00 2.61 2.50 2.33 1.90 1.82 1.59 1.54 1.51 1.51 1.34 1.15 1.14 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:x P:y P:z S P:z P:y P:x P:x P:y P:y P:x P:x P:z S P:y P:x S S S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-11.559 -5.593 -5.593 -11.559 -14.091 -11.559 -5.593 -5.593 -11.559 -5.593 -11.559 -7.381 -11.559 -11.559 -14.091 -7.381 -5.593 -14.091 -30.323 -14.091 -18.911 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.67 0.67 0.67 1.67 2.00 1.67 0.67 0.67 1.67 0.67 1.67 1.00 1.67 1.67 2.00 1.00 0.67 2.00 2.00 2.00 2.00 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">281 96 95 278 93 277 92 94 280 94 276 274 279 279 92 273 92 94 281 84 274 276</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">F C-1 C-1 F C-1 F C-1 C-1 F C-1 F N F F C-1 N C-1 C-1 F C-1 N F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.501</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">139</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">4.55 4.27 4.00 3.77 3.66 3.31 3.15 2.63 2.19 2.13 1.93 1.73 1.64 1.62 1.49 1.45 1.30 1.26 1.18 1.16 1.15 1.11 1.11 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:x P:y S S S P:y S S S S S P:x S S S S P:x P:y S P:x P:z P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-11.559 -7.381 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -11.559 -14.091 -5.593 -5.593 -11.559 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.67 1.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 1.67 2.00 0.67 0.67 1.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">276 273 92 71 68 80 95 84 82 83 77 75 94 69 79 90 89 96 278 72 72 85 281 18</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">F N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 F C-1 C-1 C-1 F H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.486</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">140</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">3.19 3.19 2.31 2.14 1.88 1.80 1.57 1.56 1.56 1.52 1.48 1.48 1.38 1.35 1.26 1.25 1.25 1.20 1.17 1.14 1.13 1.12 1.06 1.04 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S P:x P:x S S S P:x S S S P:x S S S P:x S P:x S S S S S P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 0.67 2.00 1.00 2.00 2.00 2.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">233 196 208 229 171 206 209 192 250 228 232 258 257 215 151 188 156 170 188 140 207 217 251 207 216 157</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.398</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">141</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">2.67 1.86 1.83 1.62 1.58 1.53 1.50 1.44 1.44 1.43 1.42 1.32 1.31 1.30 1.29 1.21 1.19 1.08 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S S S S S S S S S S S P:x S S S S P:x P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">238 185 264 196 260 216 261 184 210 149 148 218 186 170 219 227 167 163 246</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.311</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">142</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">3.40 2.64 1.76 1.63 1.62 1.60 1.60 1.59 1.46 1.43 1.39 1.37 1.29 1.26 1.24 1.21 1.15 1.08 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S S S P:y S S P:y S S P:y S P:y S S S S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -6.661 -5.593 -14.091 -5.593 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 1.00 0.67 2.00 0.67 2.00 2.00 1.00 2.00 2.00 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">248 149 157 240 169 203 153 236 110 159 202 152 160 162 124 240 257 153 150 151</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.303</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">143</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">4.50 4.06 3.73 3.62 3.43 2.50 2.22 2.06 1.91 1.74 1.71 1.52 1.52 1.51 1.37 1.33 1.32 1.28 1.23 1.19 1.18 1.16 1.10 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y S S S S P:x S S P:z P:x P:x P:z P:z P:z P:y S S S P:y S S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-7.381 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -11.559 -11.559 -11.559 -5.593 -5.593 -11.559 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 1.67 1.67 1.67 0.67 0.67 1.67 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">274 104 60 97 65 94 99 98 279 276 281 102 98 280 96 61 64 107 100 58 105 96 106 57</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">N C-1 C-1 C-1 C-1 C-1 C-1 C-1 F F F C-1 C-1 F C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.097</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">144</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">3.05 2.69 1.73 1.57 1.50 1.38 1.34 1.33 1.26 1.26 1.23 1.23 1.19 1.17 1.17 1.11 1.05 1.03 1.03 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S S S S P:y S S S S S P:y S P:y S S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -5.593 -14.091 -6.661 -14.091 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 1.00 0.67 2.00 1.00 2.00 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">201 213 178 250 73 259 160 70 75 69 166 152 179 120 265 253 125 72 184 184 156</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-1 C-1 C-1 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-1 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.089</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">145</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">5.20 4.36 3.94 3.50 3.49 2.89 2.84 2.69 2.67 2.48 2.30 1.90 1.77 1.59 1.36 1.31 1.25 1.24 1.24 1.24 1.22 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z S S S S S P:y P:z S S P:z P:z S P:z P:x P:x S P:x P:z P:y P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-11.559 -14.091 -14.091 -14.091 -14.091 -14.091 -11.559 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -11.559 -6.661 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.67 2.00 2.00 2.00 2.00 2.00 1.67 0.67 2.00 2.00 0.67 0.67 2.00 0.67 0.67 1.67 1.00 1.67 1.67 0.67 0.67 1.67 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">278 73 70 75 69 72 281 71 79 76 77 95 78 68 72 277 17 278 276 96 95 276 280</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">F C-1 C-1 C-1 C-1 C-1 F C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 F H-1 F F C-1 C-1 F F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.068</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">146</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">8.45 7.47 6.95 6.92 6.59 6.47 2.95 2.61 2.43 2.37 2.32 2.00 1.82 1.78 1.46 1.35 1.26 1.22 1.21 1.19 1.17 1.17 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:z P:x P:y P:y P:x P:y P:x S S P:z P:x S S S P:y S S S P:z P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -14.091 -14.091 -11.559 -11.559 -14.091 -14.091 -30.323 -5.593 -14.091 -14.091 -30.323 -5.593 11.972 -5.593 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.67 1.67 0.67 1.67 1.67 1.67 0.67 1.67 2.00 2.00 1.67 1.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.00 0.67 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">277 278 95 276 281 276 96 281 69 72 280 279 78 79 276 95 75 73 281 71 95 77 279</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">F F C-1 F F F C-1 F C-1 C-1 F F C-1 C-1 F C-1 C-1 C-1 F C-1 C-1 C-1 F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.039</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">147</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">13.80 11.38 11.25 9.27 8.87 6.44 5.18 3.56 2.71 2.08 1.92 1.20 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:z P:z P:x P:x P:y P:z P:z S P:y P:z S P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -30.323 -11.559 11.972 -30.323 -11.559 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 1.67 1.67 1.67 1.67 1.67 1.67 2.00 1.67 0.00 2.00 1.67 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">95 277 278 277 277 276 278 277 278 95 278 276 276</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 F F F F F F F F C-1 F F F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.035</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">148</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">4.98 4.84 4.83 4.41 4.23 3.99 3.67 3.66 3.45 2.91 2.15 1.30 1.29 1.27 1.25 1.24 1.24 1.11 1.11 1.10 1.09 1.09 1.09 1.08 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S P:z S P:z P:z P:y P:y S P:x S P:y S S P:z P:y S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">61 62 57 58 64 63 56 65 55 109 60 64 55 11 59 12 63 10 9 59 56 6 109 5 7</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 H-1 H-1 C-1 C-1 H-1 C-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.028</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">149</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.19 2.09 2.00 1.90 1.86 1.74 1.61 1.53 1.44 1.28 1.25 1.24 1.23 1.21 1.20 1.07 1.05 1.05 1.04 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S S S S P:z S S S S P:z S S S S S P:y S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">61 62 57 58 64 63 65 56 55 240 190 109 159 264 170 219 210 163 243 260 172</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">150</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">21.54 15.56 15.25 8.97 6.94 6.83 5.75 3.50 3.20 2.77 1.76 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">P:y P:z P:z P:y P:z P:x P:z S S P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-11.559 -11.559 -5.593 -11.559 -11.559 -11.559 -11.559 -30.323 -30.323 11.972 -11.559 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">1.67 1.67 0.67 1.67 1.67 1.67 1.67 2.00 2.00 0.00 1.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">280 279 96 279 281 279 280 279 280 96 280 94</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">F F C-1 F F F F F F C-1 F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.931</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">151</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">2.28 2.20 1.63 1.36 1.32 1.15 1.13 1.10 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">S S S S S S P:y P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">202 180 244 227 199 179 238 271 191 153</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.909</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">152</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">4.65 3.94 3.92 3.00 2.97 2.97 2.70 2.67 2.42 2.28 1.93 1.92 1.80 1.78 1.74 1.69 1.44 1.38 1.38 1.23 1.11 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x P:z S S P:z P:x P:z P:y S P:y S P:x S S S P:z S S P:z P:x P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-11.559 -11.559 -14.091 -14.091 -11.559 -11.559 -11.559 -5.593 -14.091 -11.559 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -11.559 -5.593 -11.559 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.67 1.67 2.00 2.00 1.67 1.67 1.67 0.67 2.00 1.67 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 1.67 0.67 1.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">276 278 86 87 280 281 279 96 89 281 88 95 91 68 90 84 83 71 82 277 86 278 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">F F C-1 C-1 F F F C-1 C-1 F C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 F C-1 F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.906</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">153</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.16 5.87 4.96 4.93 4.18 3.98 3.49 2.74 2.15 1.85 1.71 1.67 1.56 1.55 1.38 1.35 1.30 1.16 1.12 1.08 1.07 1.06 1.06 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:z P:x P:y P:y P:z S S P:x S S S P:z P:z S S S P:x P:z S P:z P:x P:z S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -11.559 -14.091 -14.091 -14.091 -5.593 -11.559 -30.323 -11.559 -5.593 -5.593 -14.091 11.972</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.67 1.67 1.67 0.67 1.67 1.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 1.67 2.00 2.00 2.00 0.67 1.67 2.00 1.67 0.67 0.67 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">276 280 281 96 281 279 68 71 95 86 70 76 73 278 74 87 93 69 277 281 281 72 69 72 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">F F F C-1 F F C-1 C-1 C-1 C-1 C-1 C-1 C-1 F C-1 C-1 C-1 C-1 F F F C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.868</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">154</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">2.71 2.59 2.54 2.09 1.66 1.54 1.45 1.30 1.29 1.28 1.24 1.24 1.21 1.17 1.11 1.07 1.05 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S S S P:x S P:x S S S S P:y P:x P:y S P:x P:x P:x S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -6.661 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 1.00 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">187 176 217 186 234 171 245 148 146 229 182 232 211 214 256 183 257 164 223</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.827</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">155</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.29 4.68 4.18 4.14 2.71 2.61 2.55 2.55 2.49 2.40 2.24 2.07 2.04 1.80 1.77 1.62 1.60 1.57 1.47 1.41 1.38 1.37 1.35 1.33 1.22 1.12 1.07 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S S S S P:z S S S S S S S P:z S P:z P:z S P:y P:z P:y S P:y P:z P:z S S P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -11.559 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.00 1.00 1.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">60 101 103 65 62 63 55 59 106 105 108 107 61 64 99 63 56 61 101 98 109 64 57 64 11 41 280 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.776</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">156</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">2.30 2.17 1.56 1.52 1.48 1.46 1.36 1.33 1.22 1.22 1.14 1.12 1.10 1.10 1.10 1.09 1.08 1.07 1.06 1.03 1.03 1.02 1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:y P:x P:x P:y P:x P:x P:y P:x P:y P:x P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x P:y P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">154 151 225 253 251 178 177 262 236 238 258 228 239 220 250 225 233 237 243 259 240 253 261 150 150</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.698</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">157</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">2.99 1.80 1.40 1.35 1.17 1.16 1.12 1.11 1.06 1.05 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S P:x S S P:y P:y S S S P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-14.091 -5.593 -14.091 -6.661 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 0.67 2.00 1.00 0.67 0.67 2.00 2.00 2.00 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">245 222 148 119 167 193 217 228 255 197 198 176</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.576</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">158</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">2.33 1.99 1.69 1.56 1.45 1.43 1.37 1.35 1.35 1.21 1.13 1.09 1.08 1.08 1.08 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S P:x S S S P:x P:x S P:x P:x S P:y P:y S P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">166 226 230 174 210 246 175 203 173 189 126 206 154 136 268 178 197</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.561</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">159</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">4.75 4.45 3.93 3.69 3.54 3.39 3.16 3.04 2.81 2.04 1.91 1.86 1.84 1.69 1.66 1.62 1.57 1.47 1.39 1.37 1.20 1.19 1.15 1.11 1.07 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z S P:z S P:x P:z P:z P:x S S S S S S S S S P:x S S P:z S P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -14.091 -5.593 -14.091 -7.381 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 -6.661 -6.661 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 2.00 0.67 2.00 1.00 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">78 77 75 74 273 76 79 83 86 87 75 80 79 21 25 22 23 77 68 71 73 76 82 78 88 89</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.549</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">160</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">2.27 1.71 1.50 1.42 1.19 1.16 1.16 1.16 1.13 1.06 1.05 1.01 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x P:y P:x P:y P:x P:x P:x P:y P:x S P:x S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">172 186 271 197 198 156 250 269 168 210 255 134 222 247</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.485</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">161</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">2.30 2.13 2.02 1.94 1.90 1.86 1.79 1.65 1.65 1.64 1.59 1.56 1.52 1.50 1.47 1.46 1.33 1.29 1.28 1.27 1.26 1.23 1.22 1.22 1.15 1.08 1.03 1.03 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:x S P:x P:x P:x S S P:x S S S P:x P:x S S P:x S S P:x P:x S P:x S S P:x S S P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -14.091 -6.661 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 2.00 0.67 0.67 0.67 2.00 2.00 0.67 1.00 1.00 1.00 0.67 0.67 2.00 1.00 0.67 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">191 190 212 241 197 205 164 247 134 137 126 189 242 168 123 190 230 242 194 204 255 195 166 189 168 162 191 172 194 271</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">162</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">4.29 4.09 3.63 3.56 3.26 3.22 2.87 2.78 2.72 2.59 2.36 2.14 2.01 1.81 1.79 1.72 1.50 1.49 1.47 1.41 1.30 1.24 1.12 1.11 1.06 1.03 1.03 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">S P:z P:y S P:y P:z P:z S S P:z S S S S S P:y P:z S P:x S P:y P:x P:z P:y S S S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-14.091 -5.593 -7.381 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">2.00 0.67 1.00 2.00 0.67 0.67 0.67 2.00 2.00 0.67 2.00 2.00 2.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">109 56 274 59 97 57 55 101 103 58 104 57 58 8 7 109 99 6 55 5 98 58 62 100 65 108 106 60 94</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.429</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">163</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">2.96 2.29 2.20 2.06 1.89 1.65 1.62 1.60 1.57 1.56 1.45 1.33 1.33 1.32 1.30 1.27 1.22 1.19 1.19 1.15 1.13 1.13 1.09 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S P:x S P:x P:x P:x S S S S S S S S S S S P:x S S P:x S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -6.661 -14.091 -14.091 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">2.00 0.67 2.00 0.67 0.67 0.67 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">241 204 234 194 195 190 164 194 138 205 196 123 251 127 247 180 151 180 230 252 247 137 242 152</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.372</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">164</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">1.82 1.52 1.46 1.41 1.33 1.28 1.28 1.25 1.23 1.23 1.22 1.21 1.19 1.17 1.12 1.08 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:x P:x P:x P:x P:x P:x P:y P:y P:y P:x P:y P:x P:y P:x P:x P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">190 224 212 266 269 270 195 189 204 223 168 252 211 172 191 226 218 205</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.339</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">165</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.37 2.30 1.86 1.73 1.70 1.48 1.47 1.46 1.45 1.43 1.38 1.32 1.17 1.11 1.10 1.09 1.09 1.09 1.08 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S P:x S S P:x P:x P:y S P:y S P:y P:y P:y S P:y S P:y P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 2.00 0.67 1.00 0.67 0.67 0.67 2.00 0.67 2.00 0.67 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">199 252 163 168 202 181 231 177 182 204 139 155 254 165 175 164 250 270 219 190 162</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.296</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">166</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">2.17 1.91 1.61 1.60 1.31 1.27 1.25 1.23 1.21 1.21 1.19 1.16 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:y P:x P:x P:x P:x S P:x P:y P:x P:x P:y P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">157 243 241 156 158 175 229 149 208 198 148 242 156 155</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.282</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">167</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">2.43 2.25 2.14 1.84 1.62 1.54 1.42 1.41 1.36 1.34 1.23 1.23 1.23 1.15 1.12 1.08 1.08 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S P:x P:x S P:x S P:x S S P:x S S P:x S P:x S P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -6.661 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 0.67 0.67 2.00 0.67 2.00 0.67 2.00 1.00 0.67 2.00 2.00 0.67 2.00 0.67 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">266 231 268 189 246 172 267 165 126 181 180 181 234 214 249 127 245 112 237</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.131</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">168</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">2.81 2.63 2.40 2.25 2.13 2.12 1.82 1.54 1.38 1.33 1.32 1.26 1.26 1.24 1.23 1.22 1.21 1.19 1.16 1.13 1.10 1.10 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">S S S S S P:x P:y S P:x P:x S P:y S S P:x S P:x P:y P:y S S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -6.661 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -6.661 -14.091 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">2.00 2.00 2.00 1.00 2.00 0.67 0.67 2.00 0.67 0.67 2.00 0.67 1.00 2.00 0.67 1.00 0.67 0.67 0.67 2.00 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">219 214 199 112 227 217 247 202 214 267 194 196 139 167 191 145 183 180 181 181 231 186 179</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.067</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">169</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">1.72 1.66 1.58 1.53 1.52 1.48 1.36 1.35 1.29 1.21 1.21 1.19 1.18 1.11 1.07 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:y P:y P:y P:x P:y P:y P:y P:y P:x S P:x P:y P:x P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">167 252 256 260 185 263 234 201 159 120 184 212 261 197 160 266 259</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">170</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">1.64 1.59 1.58 1.51 1.47 1.42 1.41 1.40 1.37 1.33 1.24 1.22 1.17 1.11 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y P:y P:y P:y P:y P:x P:x P:x P:x P:y P:x P:y P:x P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">200 258 215 224 171 206 257 266 226 230 202 267 251 207 252 195</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.915</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">171</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">1.90 1.80 1.77 1.42 1.41 1.33 1.33 1.31 1.29 1.26 1.15 1.11 1.10 1.09 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S S S P:x P:x P:x S P:x P:x P:x S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -6.661 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 2.00 1.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">154 187 224 135 152 175 198 176 222 193 151 250 178 198 208</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.870</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">172</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">6.72 4.72 4.58 4.23 3.73 3.69 3.60 3.55 3.17 3.00 2.39 2.07 1.89 1.72 1.60 1.50 1.47 1.43 1.39 1.28 1.16 1.15 1.07 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:x S S P:z S S S P:z P:z P:x P:x S P:y P:x S P:z S S P:y P:x S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-7.381 -5.593 -14.091 -6.661 -5.593 -6.661 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -18.911 -14.091 -5.593 -5.593 -14.091 -5.593 -7.381</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.00 0.67 2.00 1.00 0.67 1.00 2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 2.00 2.00 0.67 0.67 2.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">273 83 85 24 82 26 80 81 81 85 84 86 42 92 93 92 84 273 93 83 87 86 77 274</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">N C-1 C-1 H-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.777</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">173</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">1.98 1.83 1.82 1.79 1.75 1.74 1.69 1.65 1.34 1.32 1.20 1.19 1.13 1.11 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S P:x P:x P:x S P:x P:y S P:y P:x S S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 0.67 1.00 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">184 256 262 236 263 143 238 259 235 237 184 113 177 160 260</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.745</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">174</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">2.67 2.39 2.35 2.34 2.34 1.98 1.89 1.86 1.67 1.62 1.61 1.41 1.39 1.37 1.33 1.32 1.29 1.28 1.26 1.25 1.24 1.20 1.20 1.15 1.07 1.04 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:x P:x P:y S P:x P:x S P:y P:y S P:x P:y P:y P:y P:y S P:y P:x S P:x P:y P:x S P:x S P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 1.00 0.67 2.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">232 150 233 114 208 161 200 220 156 121 210 265 174 209 221 215 218 157 220 174 215 207 129 264 156 169 228 152</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.743</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">175</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">7.24 4.34 3.86 3.71 3.48 3.40 3.34 3.13 3.00 2.99 2.95 2.05 2.04 1.80 1.71 1.62 1.55 1.52 1.29 1.27 1.22 1.16 1.15 1.08 1.06 1.06 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:y P:y S S S P:z P:x S P:z P:z S P:y S P:y P:x P:y P:z P:x P:x P:y P:x P:y P:x S S P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-7.381 -5.593 -14.091 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -7.381 -11.559 -5.593 -11.559 -5.593 -11.559 -14.091 -18.911 -5.593 -5.593 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.00 0.67 2.00 1.00 1.00 0.67 0.67 2.00 0.67 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67 1.00 1.67 0.67 1.67 0.67 1.67 2.00 2.00 0.67 0.67 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">274 97 102 45 43 98 94 100 100 102 104 99 94 101 96 93 99 273 281 92 276 95 280 101 274 103 83 281</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">N C-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N F C-1 F C-1 F C-1 N C-1 C-1 F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">176</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">10.80 6.93 6.59 5.29 4.09 3.05 2.81 2.58 2.39 2.28 2.02 1.62 1.58 1.53 1.43 1.42 1.38 1.31 1.24 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S P:x P:x S S S S S S S P:z P:x P:x S S S P:z P:z P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-14.091 -18.911 -5.593 -7.381 -14.091 -14.091 -14.091 -6.661 -6.661 -14.091 -6.661 -5.593 -5.593 -5.593 -6.661 -14.091 -4.834 -5.593 -5.593 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 0.67 1.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 0.67 0.67 0.67 1.00 2.00 1.00 0.67 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">66 272 67 272 86 87 82 15 13 67 14 83 81 85 27 84 275 67 80 86 89</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 N C-1 N C-1 C-1 C-1 H-1 H-1 C-1 H-1 C-1 C-1 C-1 H-1 C-1 Cu C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.623</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">177</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">2.35 1.96 1.95 1.67 1.66 1.63 1.54 1.47 1.43 1.31 1.27 1.14 1.12 1.12 1.09 1.08 1.07 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:y P:y P:y P:x P:x P:y S P:x P:x P:y P:y S P:y S P:x P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">239 238 186 266 223 240 244 116 260 188 195 250 163 176 168 244 199 196 261</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">178</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">7.02 5.34 4.82 4.60 4.30 3.53 3.40 3.16 3.11 2.69 2.67 2.25 2.23 2.21 2.18 1.93 1.85 1.74 1.71 1.56 1.52 1.47 1.43 1.39 1.35 1.25 1.24 1.20 1.20 1.07 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S P:x P:x S P:x P:z P:x P:z P:z P:z P:x S S S P:z P:z S S P:z S S S S P:z P:x S P:x S S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-14.091 -5.593 -5.593 -18.911 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -14.091 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -14.091 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">2.00 0.67 0.67 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 2.00 1.00 1.00 0.67 0.67 1.00 0.67 2.00 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">66 68 74 272 67 69 272 72 73 79 71 20 19 17 70 76 25 16 75 15 67 23 14 78 70 22 80 86 13 73 21</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-1 C-1 C-1 N C-1 C-1 N C-1 C-1 C-1 C-1 H-1 H-1 H-1 C-1 C-1 H-1 H-1 C-1 H-1 C-1 H-1 H-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.579</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">179</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">6.90 4.85 3.80 3.54 3.20 2.92 2.54 2.17 2.10 2.06 2.01 1.92 1.86 1.57 1.54 1.51 1.32 1.32 1.31 1.26 1.22 1.17 1.11 1.10 1.10 1.06 1.04 1.04 1.03 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S S S S P:x S P:z P:x S S P:x P:x P:z S P:x P:x S P:z P:x P:y P:z S P:x S P:z S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -18.911 -5.593 -5.593 -6.661 -14.091 -5.593 -7.381 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -14.091 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 1.00 2.00 0.67 1.00 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">87 66 84 86 67 272 80 85 28 82 68 272 83 90 90 74 91 69 81 91 72 15 87 19 73 14 27 31 32 67 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-1 C-1 C-1 C-1 C-1 N C-1 C-1 H-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 H-1 H-1 H-1 H-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.533</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">180</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">7.76 6.79 5.42 5.06 5.02 4.15 3.78 3.37 3.28 3.26 3.13 2.59 2.51 2.22 2.15 2.06 1.76 1.59 1.58 1.52 1.50 1.40 1.36 1.34 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y P:y P:z P:z P:z P:y P:z S S S P:z S S P:z S P:z P:y S S S P:z P:y S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -6.661 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 2.00 1.00 0.67 0.67 1.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">60 59 61 62 64 65 63 10 12 11 58 9 6 55 5 57 63 41 101 7 56 104 8 62 56</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 C-1 H-1 H-1 C-1 H-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.532</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">181</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">2.17 1.55 1.41 1.33 1.23 1.23 1.21 1.17 1.11 1.10 1.09 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">P:y P:y P:y P:x P:x P:x P:y S P:y S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">269 268 249 165 182 217 188 247 186 170 252 271</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.493</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">182</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">9.94 7.29 5.38 4.64 4.58 3.59 3.39 3.32 2.79 2.25 2.24 2.13 1.87 1.78 1.76 1.67 1.51 1.50 1.48 1.30 1.29 1.27 1.26 1.23 1.08 1.05 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S P:z P:z P:y S P:y S S P:x P:y S P:y S S S S S P:z P:x P:y S P:z P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -6.661 -14.091 -6.661 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">2.00 2.00 2.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 2.00 0.67 0.67 2.00 0.67 2.00 1.00 2.00 1.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">103 101 99 98 104 97 102 46 100 44 107 108 103 108 107 105 53 100 4 106 99 105 101 43 98 106 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.453</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">183</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">1.49 1.41 1.24 1.06 1.05 1.05 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">P:y P:y P:x P:y P:y P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">0.67 0.67 0.67 0.67 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">211 226 250 165 163 156 153</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.397</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">184</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">2.05 1.71 1.70 1.63 1.49 1.49 1.39 1.38 1.33 1.29 1.29 1.24 1.20 1.15 1.13 1.12 1.12 1.09 1.08 1.07 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S P:y S S P:y P:y P:y P:y P:y P:y P:y S P:y P:x P:y P:x P:y S S P:y P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-6.661 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.00 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">142 221 176 118 245 255 252 257 237 176 204 187 248 224 227 159 198 110 243 256 236 147</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">H-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.310</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">185</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">2.21 1.97 1.86 1.76 1.76 1.67 1.51 1.50 1.42 1.39 1.37 1.26 1.24 1.20 1.16 1.16 1.09 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:x P:x P:x P:y P:y P:y P:x P:x S P:x P:x P:y P:y P:y S S S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 2.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">184 221 174 263 201 210 170 220 143 253 258 232 256 251 113 193 141 218</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.230</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">186</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">1.93 1.63 1.53 1.32 1.32 1.26 1.26 1.18 1.16 1.16 1.09 1.08 1.07 1.06 1.04 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x P:y S P:x P:x P:x P:x P:x P:x P:x P:x S P:y P:y P:y P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">155 215 161 156 270 216 251 162 239 167 210 218 166 271 258 187 115</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">187</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">2.35 1.40 1.17 1.15 1.14 1.14 1.11 1.04 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">P:y P:x P:y P:x P:y P:x P:x P:y S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">255 197 223 257 182 215 231 199 110 227</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.110</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">188</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">2.30 1.69 1.63 1.45 1.43 1.41 1.33 1.30 1.27 1.26 1.19 1.14 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:y P:x P:y S P:x P:y P:y P:x P:y P:y P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">254 256 260 179 236 175 250 188 195 219 271 130 111</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.982</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">189</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">1.43 1.40 1.40 1.39 1.22 1.21 1.17 1.13 1.10 1.08 1.04 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:y P:x P:x P:y P:x P:y P:x P:y P:x S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">175 177 215 196 155 191 161 200 206 166 128 257 218</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">190</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">2.26 1.80 1.66 1.60 1.57 1.45 1.36 1.27 1.16 1.15 1.12 1.11 1.02 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:x P:y P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y S P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">178 253 177 213 189 205 191 159 245 198 269 169 124 265 187</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.867</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">191</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">7.07 6.64 5.46 5.18 2.85 2.83 2.34 1.89 1.79 1.76 1.63 1.61 1.56 1.54 1.43 1.41 1.28 1.27 1.12 1.08 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:x P:y P:x P:x P:x P:x P:y P:y P:z P:x P:x S P:x P:z P:y P:x S P:y P:y S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -11.559 -11.559 -7.381 -5.593 -7.381 -5.593 -14.091 -5.593 -11.559 -5.593 -5.593 -14.091 -5.593 -11.559 -6.661 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 1.67 0.67 1.67 1.67 1.00 0.67 1.00 0.67 2.00 0.67 1.67 0.67 0.67 2.00 0.67 1.67 1.00 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">94 92 93 93 276 80 280 276 273 81 274 77 92 71 279 104 86 94 83 277 18 279</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 C-1 C-1 F C-1 F F N C-1 N C-1 C-1 C-1 F C-1 C-1 C-1 C-1 F H-1 F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.843</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">192</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">1.79 1.70 1.69 1.37 1.35 1.26 1.17 1.11 1.09 1.08 1.08 1.04 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:y P:y P:x P:x P:y P:x P:y P:x P:x P:x P:x P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">180 151 242 172 190 148 211 181 174 247 194 199 202 150</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.822</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">193</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">2.07 1.82 1.61 1.43 1.34 1.31 1.28 1.27 1.22 1.21 1.21 1.19 1.18 1.16 1.16 1.08 1.06 1.05 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:x P:x P:x P:x P:x P:x P:y P:y P:y P:x P:y P:x P:x P:x P:y P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">190 198 151 202 241 212 222 164 242 155 238 154 195 152 209 168 187 156 256</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.773</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">194</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">2.51 2.32 2.18 1.49 1.16 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">P:x P:x P:x S P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">77 80 71 18 85 178</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">C-1 C-1 C-1 H-1 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.772</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">195</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="5">2.66 2.47 2.27 1.57 1.20</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="5">1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="5">P:x P:x P:x S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="5"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="5">0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="5">77 80 71 18 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="5">C-1 C-1 C-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.706</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">196</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">3.86 3.30 2.59 2.19 2.08 2.02 1.60 1.29 1.25 1.15 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">P:y P:y P:y P:y P:y S P:y S P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">162 220 240 232 221 117 248 114 235 191 247 246</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.678</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">197</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">4.44 3.65 3.00 2.83 2.75 2.74 2.66 2.31 2.24 1.89 1.86 1.61 1.60 1.40 1.37 1.34 1.33 1.27 1.11 1.08 1.06 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:y P:z P:y P:y P:z P:x P:z P:y S P:x P:x P:x P:z P:z P:y P:z P:y P:z P:z P:y S P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">104 83 65 109 82 84 80 101 41 87 81 86 273 100 57 274 83 85 84 62 7 94 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 N C-1 C-1 N C-1 C-1 C-1 C-1 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.644</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">198</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">3.04 2.24 2.21 1.89 1.79 1.76 1.60 1.47 1.42 1.31 1.19 1.15 1.08 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y P:y P:y P:y P:y S P:x P:x P:x P:y P:x P:y S S P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">166 206 203 230 234 128 243 208 158 168 247 251 130 216 265 231</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.598</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">199</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">3.15 2.54 2.40 2.15 1.74 1.67 1.64 1.58 1.58 1.56 1.50 1.37 1.36 1.33 1.28 1.24 1.24 1.19 1.08 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:z P:z P:y P:y P:x P:x P:x P:y P:y P:z P:z P:z P:x P:y P:x P:y S P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -11.559 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">92 273 83 94 93 274 84 93 109 65 104 102 97 81 274 86 103 41 276 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 N C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 H-1 F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.594</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">200</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">1.39 1.37 1.32 1.17 1.12 1.08 1.06 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:x P:y P:y P:x P:y P:y P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">213 205 265 166 149 227 191 153 200</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">201</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">8.47 5.47 5.31 4.72 4.70 3.60 3.38 2.93 2.58 2.14 1.89 1.68 1.62 1.33 1.32 1.29 1.20 1.19 1.17 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z P:y P:z P:z P:z P:y P:y P:y P:z P:z P:z P:x P:y P:z P:z P:z P:z P:y P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">97 99 104 98 274 103 100 101 102 83 99 84 98 109 80 107 82 102 81 59 273</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.549</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">202</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">1.89 1.83 1.75 1.65 1.46 1.44 1.34 1.34 1.34 1.31 1.30 1.25 1.25 1.23 1.22 1.14 1.07 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:x P:y P:x P:x P:y P:y P:x P:x P:x P:x S P:y P:y P:x P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">178 184 253 230 177 257 150 154 174 199 196 143 242 151 241 218 201 170 202</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.535</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">203</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">2.63 1.77 1.67 1.63 1.60 1.56 1.35 1.31 1.31 1.30 1.24 1.17 1.16 1.12 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:y P:y P:y P:y P:y P:y S P:y P:x P:x S P:y P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">148 179 153 169 178 213 131 250 150 253 120 189 149 125 167</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.432</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">204</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">2.36 1.33 1.22 1.19 1.19 1.18 1.14 1.13 1.08 1.07 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">P:x P:y P:x S P:y P:x P:x P:x P:x P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">224 244 173 146 169 223 230 218 215 157 198</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">205</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">2.08 1.88 1.79 1.66 1.54 1.54 1.54 1.50 1.34 1.29 1.26 1.24 1.20 1.17 1.16 1.12 1.12 1.09 1.07 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:x P:y P:x P:y P:x P:x P:x P:y P:y P:x P:x P:y P:y P:x P:x S P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">167 170 203 209 171 244 192 188 185 263 235 169 239 164 155 156 130 236 202 200</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.326</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">206</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">1.94 1.54 1.52 1.51 1.45 1.30 1.27 1.13 1.12 1.07 1.05 1.01 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x P:y P:y P:x P:x P:x P:y P:y P:y P:x P:x P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">272 176 227 184 67 233 205 166 244 160 255 201 235 180</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">N C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.325</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">207</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">15.63 11.63 5.08 3.80 3.69 3.35 3.35 2.96 2.94 2.86 2.79 2.47 1.67 1.60 1.35 1.33 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x P:x P:x P:x S S S P:y S P:z P:z P:x P:y D:x2-y2 P:y D:xz S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -7.381 -18.911 -6.661 -4.834 -5.593 -6.661 -5.593 -7.381 11.972 -7.381 -5.278 -7.381 -5.278 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">1.00 0.67 0.67 1.00 2.00 1.00 1.00 0.67 1.00 0.67 1.00 0.00 1.00 2.00 1.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">272 67 66 274 272 14 275 66 15 67 272 66 273 275 272 275 66</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">N C-1 C-1 N N H-1 Cu C-1 H-1 C-1 N C-1 N Cu N Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.228</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">208</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">2.62 2.18 1.83 1.76 1.68 1.44 1.30 1.28 1.22 1.11 1.08 1.07 1.06 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:y P:y S P:x P:y S S P:x S P:x P:y P:x P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">174 200 129 161 269 121 113 268 133 219 148 211 265 255 263</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-2 C-2 H-2 C-2 C-2 H-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.143</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">209</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">1.97 1.72 1.56 1.51 1.46 1.43 1.39 1.36 1.35 1.17 1.12 1.11 1.06 1.05 1.04 1.03 1.01 1.01 1.01 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:x P:y P:x P:y P:y P:x P:y P:x P:x P:x P:y P:x P:x P:y P:x P:y S P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">149 212 270 183 229 217 182 245 173 168 227 211 172 175 269 248 187 237 124 269 267 219</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.136</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">210</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">3.19 2.35 1.88 1.45 1.43 1.42 1.34 1.32 1.27 1.14 1.13 1.12 1.09 1.08 1.08 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y S P:x P:y P:y P:y P:x P:x S P:x P:x P:y P:x P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">221 118 210 220 194 174 193 152 126 217 151 247 261 251 169 224</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.098</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">211</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">2.06 1.76 1.61 1.59 1.55 1.51 1.48 1.48 1.34 1.29 1.27 1.12 1.10 1.03 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y P:x S P:x P:y P:x P:x P:x P:y P:x P:x P:x P:x P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">248 207 110 153 245 254 174 187 173 208 258 203 216 209 121 206</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">212</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">6.26 4.59 4.42 3.74 3.73 3.62 3.55 3.27 3.19 3.16 2.80 2.71 2.66 2.46 2.41 2.29 2.20 2.10 2.09 1.88 1.77 1.64 1.58 1.45 1.42 1.39 1.15 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S S S S S S P:x S S S S P:x P:x S S P:x S P:x S S S S S S P:z P:x S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -14.091 -6.661 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.00 1.00 1.00 1.00 2.00 1.00 0.67 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 0.67 2.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">18 25 20 16 71 23 71 74 73 72 70 78 68 69 76 69 79 74 78 19 75 22 21 17 76 80 77 67</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">H-1 H-1 H-1 H-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 H-1 H-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.044</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">213</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">2.54 2.05 1.72 1.64 1.54 1.54 1.35 1.29 1.28 1.20 1.18 1.18 1.15 1.09 1.09 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x S P:x P:x P:x P:x P:x P:x P:y P:x P:y P:x P:y P:x P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">196 140 233 258 154 237 266 203 175 180 263 252 241 161 209 209 234</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.024</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">214</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">5.78 4.98 4.32 3.79 3.75 3.50 3.42 3.09 2.81 2.43 2.40 2.36 2.31 2.07 2.03 1.92 1.91 1.85 1.68 1.54 1.33 1.31 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:y P:x P:z S P:x P:z P:z P:x P:z P:x P:x P:x P:x P:x P:z P:z P:y P:y P:y P:z P:z P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">67 76 74 13 79 77 68 72 71 86 73 75 78 70 78 67 80 77 66 75 66 69 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.998</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">215</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">5.65 3.99 3.65 3.55 3.47 3.33 2.89 2.88 2.75 2.74 2.73 2.72 2.46 2.38 2.23 2.09 1.97 1.89 1.85 1.82 1.78 1.51 1.49 1.27 1.16 1.16 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S S S S S S P:y S S P:y P:y S S S S S S P:y S S P:y S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -6.661 -6.661 -14.091 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 2.00 2.00 1.00 1.00 2.00 0.67 1.00 1.00 0.67 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">41 10 9 6 65 5 63 64 62 65 61 59 59 60 55 56 58 12 11 57 104 7 8 61 60 62 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">H-1 H-1 H-1 H-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">216</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">6.46 5.92 3.71 3.53 3.37 3.31 3.29 2.50 2.38 1.95 1.84 1.82 1.76 1.66 1.60 1.57 1.51 1.43 1.39 1.23 1.02 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x P:x P:x S P:x P:x S S P:x S P:x S S P:x P:x S P:x P:x S P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 2.00 0.67 2.00 1.00 0.67 0.67 1.00 0.67 0.67 2.00 0.67 2.00 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">164 205 234 127 180 247 138 123 242 204 165 194 137 266 168 134 189 182 241 252 249 190 126</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-2 C-2 C-2 H-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.927</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">217</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">1.52 1.47 1.32 1.28 1.28 1.20 1.18 1.15 1.10 1.09 1.07 1.04 1.03 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:x P:x S P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">162 177 134 217 237 168 248 158 178 250 154 257 243 200 244</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.897</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">218</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">6.85 6.54 5.79 5.78 5.67 4.75 4.58 4.57 4.41 4.18 3.70 3.41 2.86 2.13 1.89 1.86 1.49 1.30 1.15 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:z P:z P:y P:z P:y P:y P:y P:z P:y P:y P:y P:y P:x P:y P:z P:z P:z P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">60 59 64 65 55 56 58 109 63 61 57 62 109 101 56 57 62 63 103 58</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.884</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">219</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">1.98 1.86 1.85 1.77 1.64 1.57 1.54 1.53 1.52 1.51 1.44 1.33 1.28 1.22 1.14 1.08 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:y P:x P:y P:x P:y S P:y P:y P:y P:x P:y P:y P:x P:x P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">270 260 211 202 245 226 119 184 263 268 255 193 255 173 259 189 192 224</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">220</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">22.42 10.68 10.05 4.32 4.28 4.17 2.39 1.63 1.27 1.27 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">P:z P:z S S P:z P:x S S P:y P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -6.661 10.544 -5.593 -7.381 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">67 66 15 13 272 67 14 15 67 272 68</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">C-1 C-1 H-1 H-1 N C-1 H-1 H-1 C-1 N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">221</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">2.28 2.05 1.83 1.59 1.43 1.41 1.38 1.37 1.34 1.22 1.17 1.15 1.09 1.08 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:x P:x P:x S P:x P:x P:y P:x P:x S P:x P:x P:x P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">269 173 252 136 266 270 258 234 189 142 183 210 231 197 126</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">222</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">6.73 3.38 3.34 2.98 2.93 2.78 2.73 2.73 2.69 2.68 2.67 2.30 2.18 2.16 2.12 2.07 1.94 1.94 1.93 1.87 1.83 1.78 1.69 1.68 1.62 1.58 1.55 1.43 1.33 1.30 1.17 1.16 1.15 1.08 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z P:z P:z P:z P:z P:z P:x S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">67 233 258 251 235 237 257 236 228 66 250 229 254 154 15 256 238 253 155 179 262 243 225 67 14 158 193 156 171 151 192 177 224 232 157</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 H-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.790</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">223</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">24.39 8.46 7.94 7.71 4.39 3.86 2.76 1.83 1.68 1.67 1.52 1.32 1.27 1.25 1.14 1.05 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:y S S P:y P:z P:x P:z P:z P:y S P:x P:z S P:x P:x P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -5.593 -7.381 -11.559 -11.559 10.544 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593 -18.911</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.67 1.67 0.00 1.67 0.67 1.00 0.67 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">67 66 14 13 272 67 66 272 276 277 14 278 68 15 72 69 71 272</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-1 C-1 H-1 H-1 N C-1 C-1 N F F H-1 F C-1 H-1 C-1 C-1 C-1 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.777</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">224</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">2.77 2.38 1.73 1.64 1.63 1.62 1.54 1.50 1.38 1.30 1.21 1.20 1.13 1.07 1.02 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x P:x P:x P:y P:x P:x P:y P:y S P:y P:y P:x P:x P:y P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">196 171 254 170 265 174 192 245 141 210 173 218 216 190 188 175 160</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.753</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">225</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.13 1.94 1.94 1.75 1.68 1.64 1.64 1.41 1.38 1.33 1.30 1.30 1.27 1.24 1.12 1.12 1.11 1.10 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:x P:x P:x P:y P:y P:x P:y P:y P:x P:x S P:x P:y P:x P:x P:y P:x P:x P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">252 266 202 178 219 163 271 263 269 229 113 228 172 180 270 211 245 176 181 204 214</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.741</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">226</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">3.00 2.96 2.90 2.78 2.57 2.45 2.41 2.38 2.32 2.30 2.27 2.20 2.19 2.17 2.11 1.92 1.88 1.83 1.79 1.77 1.75 1.56 1.50 1.48 1.47 1.38 1.33 1.32 1.28 1.17 1.16 1.12 1.11 1.10 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">211 270 255 269 271 155 156 268 205 226 164 212 154 197 224 222 161 237 157 223 158 204 151 236 193 195 243 152 252 172 266 215 264 175 246 229</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.737</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">227</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">18.27 17.00 16.95 8.48 4.17 2.14 1.67 1.66 1.63 1.59 1.55 1.46 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:z P:y P:x P:z P:y S P:y P:y P:y P:x P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -11.559 -5.593 -6.661 -5.593 -11.559 -5.593 -11.559 -11.559 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.67 1.67 1.67 1.67 0.67 1.00 0.67 1.67 0.67 1.67 1.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">276 277 278 278 67 42 66 276 93 277 281 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">F F F F C-1 H-1 C-1 F C-1 F F H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.660</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">228</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.36 2.15 2.13 1.99 1.90 1.79 1.78 1.72 1.56 1.50 1.44 1.34 1.33 1.24 1.19 1.16 1.15 1.13 1.05 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:x P:y P:x P:x P:y P:x P:x P:y P:x P:x P:x P:x S P:x P:x P:x P:x P:y P:x P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">260 185 184 192 263 230 188 170 170 167 261 270 141 215 219 157 269 204 162 167 117</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.651</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">229</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">3.33 3.12 2.94 2.87 2.51 2.41 2.32 2.27 2.21 2.19 2.08 2.07 2.04 1.97 1.83 1.83 1.80 1.77 1.71 1.67 1.56 1.55 1.48 1.43 1.40 1.40 1.38 1.36 1.35 1.24 1.23 1.17 1.15 1.14 1.13 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">205 164 204 252 266 195 254 156 197 250 161 276 212 249 171 157 255 277 211 256 179 155 251 192 193 264 267 194 215 257 278 165 216 258 152 181</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 F C-2 C-2 C-2 C-2 C-2 F C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 F C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.626</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">230</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">20.51 18.29 17.34 7.98 7.34 2.45 1.71 1.12 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:x P:z P:y P:z P:y P:x P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">277 276 278 277 276 278 277 281 279</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">F F F F F F F F F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">231</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">1.91 1.81 1.57 1.53 1.43 1.38 1.35 1.33 1.29 1.24 1.18 1.15 1.14 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:y P:x P:x P:x P:x P:y P:x P:y P:x P:x S P:x S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">223 217 184 243 158 227 183 222 250 251 146 213 125 200</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.581</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">232</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">16.58 15.79 14.67 9.92 9.03 6.84 3.18 2.74 2.74 1.20 1.20 1.08 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:y P:z P:y P:z P:x P:x P:y P:x P:x D:z2 P:y P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 33.273 -11.559 -5.593 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.67 0.67 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">280 280 279 281 281 279 276 278 277 96 278 97 277</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">F F F F F F F F F C-1 F C-1 F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">233</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">28.65 17.09 16.71 13.90 7.43 2.66 2.47 1.43 1.29</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:z P:y P:x P:x P:x P:z P:y P:z D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 33.273</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">281 279 280 279 281 280 281 279 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">F F F F F F F F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.545</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">234</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.69 2.23 1.92 1.81 1.65 1.56 1.52 1.52 1.49 1.46 1.42 1.39 1.32 1.17 1.17 1.12 1.11 1.06 1.05 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x P:y P:y P:x P:y P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">239 258 261 236 251 155 177 238 154 228 233 211 255 248 243 169 221 148 160 166 264</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.515</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">235</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">2.58 1.97 1.67 1.61 1.56 1.48 1.45 1.45 1.39 1.38 1.33 1.32 1.26 1.26 1.25 1.14 1.11 1.09 1.09 1.08 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:y P:y P:x P:y S P:y P:x P:x P:y P:y P:y P:y P:x P:x P:x S P:x P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">229 220 237 161 187 235 111 225 253 258 158 260 236 232 259 185 179 131 201 178 149 218</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.497</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">236</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">2.42 2.16 2.11 2.00 1.97 1.95 1.92 1.90 1.88 1.75 1.74 1.73 1.72 1.70 1.70 1.70 1.68 1.66 1.63 1.62 1.55 1.42 1.32 1.31 1.17 1.17 1.12 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">224 161 223 226 252 233 264 249 257 258 215 270 216 222 235 156 262 157 269 266 238 193 204 165 228 267 186 181 182</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.473</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">237</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">1.78 1.75 1.75 1.66 1.57 1.52 1.45 1.41 1.35 1.25 1.17 1.14 1.12 1.10 1.09 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x S P:x P:x P:x P:x S P:y P:x P:x P:y P:x P:x P:y P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">209 143 262 184 263 185 113 261 176 230 171 238 149 223 261 167 186</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.449</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">238</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">2.56 2.49 2.34 2.31 2.00 1.88 1.83 1.68 1.62 1.58 1.52 1.46 1.43 1.31 1.28 1.27 1.21 1.20 1.17 1.17 1.16 1.12 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:y P:x P:x P:x S P:y P:x S S S S S P:z S P:y S P:y P:x P:y S P:y P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-11.559 -11.559 -7.381 -5.593 -11.559 -6.661 -7.381 -7.381 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -11.559 -18.911 -11.559 -5.593 -5.593 -18.911 -11.559 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.67 1.67 1.00 0.67 1.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.67 2.00 1.67 0.67 0.67 2.00 1.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">281 278 274 85 281 21 273 272 24 43 26 45 42 79 22 277 273 280 84 102 274 279 249 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">F F N C-1 F H-1 N N H-1 H-1 H-1 H-1 H-1 C-1 H-1 F N F C-1 C-1 N F C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.392</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">239</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">1.91 1.78 1.67 1.50 1.39 1.37 1.35 1.19 1.17 1.13 1.11 1.08 1.06 1.05 1.05 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:y P:y P:y P:y P:y P:y P:y P:y P:y P:x P:y P:x P:y P:y P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">200 193 162 243 207 159 240 206 154 251 149 250 242 224 157 203 226</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.386</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">240</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">4.22 2.56 2.46 2.34 2.24 2.05 1.92 1.65 1.62 1.60 1.52 1.45 1.27 1.25 1.20 1.15 1.12 1.11 1.10 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:x P:x P:x S P:y P:x P:z P:y P:x S P:y P:x P:x S P:y S P:z S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-11.559 -5.593 -11.559 -7.381 -6.661 -11.559 -11.559 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -11.559 -18.911 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.67 0.67 1.67 1.00 1.00 1.67 1.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.67 2.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">281 85 278 274 43 281 277 100 273 84 45 87 90 72 8 276 274 84 21 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">F C-1 F N H-1 F F C-1 N C-1 H-1 C-1 C-1 C-1 H-1 F N C-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.377</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">241</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">2.29 2.02 1.90 1.88 1.88 1.59 1.53 1.45 1.34 1.25 1.24 1.12 1.11 1.11 1.10 1.09 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:y P:y P:y P:y S P:y P:y P:y P:x S P:y P:x S P:x P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">152 153 150 148 201 114 151 220 155 208 111 149 166 120 211 200 255 178</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">242</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.88 4.85 2.70 2.60 2.58 2.54 2.44 2.29 1.94 1.73 1.53 1.50 1.33 1.31 1.31 1.26 1.24 1.21 1.13 1.10 1.09 1.07 1.07 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:x S P:x S S P:x P:z S S S S P:x P:x S P:y P:x S S S P:x P:z P:z S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -14.091 -6.661 -14.091 -5.593 -5.593 -6.661 -11.559 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 2.00 1.00 2.00 0.67 0.67 1.00 1.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">86 88 17 89 19 24 70 72 38 80 20 68 82 87 27 278 71 37 26 16 85 69 85 81 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 H-1 C-1 H-1 H-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 C-1 H-1 F C-1 H-1 H-1 H-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.328</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">243</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">2.23 2.03 1.86 1.80 1.70 1.51 1.50 1.48 1.42 1.38 1.36 1.31 1.28 1.24 1.19 1.17 1.15 1.11 1.10 1.09 1.08 1.03 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:x P:x P:x P:x P:y P:x P:y P:x P:x S P:y P:x P:y P:y P:x P:x P:x P:y P:x P:y P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">216 215 192 177 157 259 188 175 255 153 128 212 170 166 197 211 264 173 260 224 149 208 200 223</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.315</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">244</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">2.70 2.68 2.48 2.30 2.10 2.09 2.01 1.96 1.91 1.82 1.65 1.50 1.50 1.46 1.33 1.27 1.27 1.18 1.14 1.14 1.13 1.10 1.10 1.06 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:x S P:x P:x P:x P:z S P:z P:x P:x P:x P:z P:z P:x S P:z P:y S P:z P:y S P:x P:x S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -7.381 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 2.00 1.00 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">82 22 81 75 72 81 26 79 69 281 89 71 68 87 21 73 74 23 76 68 77 274 73 25 88 86</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 H-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 F C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 C-1 C-1 N C-1 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.299</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">245</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">2.54 2.18 2.16 2.13 2.09 1.90 1.72 1.67 1.59 1.48 1.47 1.41 1.38 1.36 1.33 1.32 1.30 1.29 1.20 1.14 1.12 1.05 1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:y P:x P:x P:z P:z P:z P:z P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">71 69 79 72 70 78 68 75 171 249 77 68 192 73 165 74 73 87 235 255 211 254 87 64 236</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-2 C-1 C-1 C-2 C-1 C-2 C-1 C-1 C-1 C-2 C-2 C-2 C-2 C-1 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">246</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">3.38 2.50 2.22 2.07 1.92 1.75 1.62 1.48 1.47 1.43 1.37 1.30 1.30 1.19 1.19 1.17 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:x P:y P:y S P:x P:y P:x P:y P:y P:y P:y P:x P:y P:y S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">257 210 250 179 116 262 244 254 177 271 221 267 264 228 262 115 243 175</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">247</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">2.86 2.70 2.54 2.00 1.75 1.74 1.36 1.30 1.24 1.15 1.12 1.10 1.08 1.04 1.03 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x P:y P:x S P:y P:x P:y P:y P:x P:y P:y P:y P:y S P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">210 156 161 115 213 264 220 151 196 212 167 197 161 125 157 148 262</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.273</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">248</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">6.38 6.30 6.00 5.50 4.45 4.33 4.31 3.71 3.50 3.12 2.76 2.58 2.32 2.19 1.87 1.76 1.59 1.55 1.52 1.46 1.28 1.26</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:z P:z P:y P:y P:x P:y P:z P:z P:y P:x P:z P:y P:z P:y P:y P:z P:z P:y P:y P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">64 65 60 61 62 59 58 63 62 63 60 109 56 103 103 55 57 56 57 107 108 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.269</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">249</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">4.39 3.82 3.56 3.21 2.94 2.62 2.51 2.19 2.00 1.98 1.95 1.79 1.66 1.57 1.53 1.48 1.43 1.32 1.22 1.20 1.14 1.10 1.05 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y S S P:z P:y P:y P:y S P:y S S P:y P:z P:z P:z P:y S P:y P:y P:y P:z P:z S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 2.00 2.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">101 11 12 64 106 63 65 10 105 60 104 103 103 63 61 57 9 60 98 55 62 269 50 270</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 H-1 H-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-2 H-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.228</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">250</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">2.57 2.14 1.89 1.88 1.86 1.74 1.69 1.60 1.59 1.47 1.35 1.34 1.32 1.27 1.26 1.21 1.19 1.19 1.13 1.12 1.11 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:y P:x P:y P:y P:x P:x P:x P:x P:y P:x P:x P:x P:x P:y P:x P:y P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">241 194 219 269 163 183 270 247 242 205 268 173 266 245 252 227 164 180 182 214 267 234</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.192</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">251</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">6.66 5.54 4.27 3.59 2.72 2.66 2.51 2.42 2.37 2.34 1.99 1.95 1.86 1.83 1.65 1.63 1.43 1.38 1.32 1.22 1.16 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:x P:x P:x P:x P:x S P:x P:x P:y P:x P:z S P:y P:y P:y P:y P:y P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-11.559 -7.381 -7.381 -11.559 -7.381 -5.593 -11.559 -6.661 -11.559 -11.559 -5.593 -11.559 -11.559 -18.911 -11.559 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.67 1.00 1.00 1.67 1.00 0.67 1.67 1.00 1.67 1.67 0.67 1.67 1.67 2.00 1.67 1.67 1.67 1.67 0.67 1.67 1.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">276 273 274 281 272 93 278 42 280 279 93 277 276 272 277 279 278 280 92 278 280 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">F N N F N C-1 F H-1 F F C-1 F F N F F F F C-1 F F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.181</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">252</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.74 1.87 1.64 1.58 1.53 1.51 1.47 1.39 1.38 1.38 1.35 1.31 1.28 1.14 1.14 1.13 1.12 1.12 1.06 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:x P:x P:x P:y P:y P:x P:x P:x P:y P:y P:x P:y P:y S P:y P:y P:x P:x P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">209 148 152 215 169 206 214 229 235 249 149 238 153 133 267 191 232 233 151 250 254</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">253</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">2.73 2.07 1.85 1.80 1.75 1.74 1.57 1.42 1.36 1.24 1.20 1.08 1.06 1.05 1.05 1.05 1.04 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:x P:x P:z S P:y P:x S S S P:z P:z S P:x S S P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">85 82 89 86 7 88 90 6 8 24 56 57 5 86 26 36 81 81 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 H-1 H-1 C-1 C-1 H-1 C-1 H-1 H-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.148</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">254</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">4.66 4.62 4.52 3.12 2.42 2.19 1.91 1.78 1.71 1.59 1.58 1.42 1.41 1.32 1.31 1.23 1.16 1.08 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:x P:x P:x P:x S P:y P:y P:y P:x P:y S P:x P:x P:x S P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">199 182 165 214 242 139 267 249 202 247 190 112 168 229 211 137 255 148 189 228</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.143</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">255</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">2.93 2.64 2.56 2.44 2.11 1.61 1.60 1.42 1.40 1.18 1.10 1.05 1.03 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S P:z P:z P:y P:x P:z P:y P:z P:z P:y S P:y P:y P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -7.381 -11.559 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.00 1.00 1.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">26 87 81 91 90 84 87 256 259 278 30 273 276 76 21</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-2 F H-1 N F C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.120</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">256</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">3.95 3.05 2.69 2.56 2.36 2.28 1.94 1.65 1.62 1.59 1.48 1.45 1.38 1.34 1.33 1.25 1.10 1.02 1.02 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S P:x S S P:z P:z S P:x P:x S S S P:x P:z P:y P:z P:z P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 2.00 0.67 0.67 1.00 2.00 1.00 0.67 0.67 1.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">17 25 20 70 23 19 78 75 68 86 88 21 74 22 76 70 278 76 215 72 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">H-1 H-1 H-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 F C-1 C-2 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.093</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">257</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">4.56 3.53 3.34 3.05 2.97 2.86 2.74 2.43 2.42 2.27 1.93 1.89 1.77 1.72 1.51 1.50 1.48 1.46 1.43 1.39 1.33 1.24 1.22 1.11 1.10 1.08 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:z S S P:z P:y P:y S P:z S S S P:y S P:x P:z S P:x P:z P:z P:y S P:y S S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -6.661 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 2.00 0.67 1.00 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">103 108 55 8 5 58 107 102 43 100 3 6 11 103 7 109 63 53 99 62 99 99 59 108 10 109 59 98</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-1 C-1 C-1 H-1 H-1 C-1 C-1 C-1 H-1 C-1 H-1 H-1 H-1 C-1 H-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.091</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">258</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">2.56 2.54 2.26 2.16 2.03 1.81 1.79 1.62 1.57 1.57 1.56 1.50 1.47 1.46 1.40 1.40 1.32 1.31 1.26 1.22 1.11 1.10 1.09 1.07 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:x P:y P:y P:y P:x P:x P:x P:x P:y S P:x P:y P:x P:x P:y P:y P:x P:y P:y S S P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">161 173 233 200 160 168 213 264 166 208 136 235 230 158 236 265 237 162 215 207 134 129 218 235 211</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.079</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">259</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">2.80 2.55 2.50 2.19 1.86 1.86 1.77 1.76 1.60 1.47 1.41 1.36 1.35 1.30 1.27 1.22 1.21 1.21 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:y P:x P:x P:x P:x S P:x S P:y P:y S P:x S P:x P:y P:x P:y P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">176 215 157 187 230 141 223 142 249 170 147 168 132 154 252 224 190 237 168 259</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.047</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">260</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">3.13 2.81 2.60 1.96 1.94 1.79 1.75 1.64 1.39 1.36 1.32 1.23 1.21 1.21 1.20 1.15 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:y P:y P:y P:x P:x P:x P:y P:x P:y S S P:y P:y P:y P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">222 202 269 191 199 178 177 268 223 166 128 144 175 247 228 242 148 216</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.043</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">261</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">2.76 2.29 2.13 2.08 1.99 1.97 1.94 1.93 1.83 1.71 1.62 1.60 1.59 1.53 1.52 1.50 1.49 1.34 1.24 1.24 1.14 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">253 225 239 261 262 251 240 238 177 260 243 259 179 250 228 232 178 158 150 229 159 279</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.034</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">262</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">2.54 2.12 1.96 1.92 1.72 1.71 1.66 1.43 1.32 1.31 1.29 1.26 1.25 1.20 1.18 1.05 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:x P:x P:x P:x P:y P:x S P:y P:y P:y S P:y P:x P:y P:y S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">187 214 223 224 198 199 135 263 186 171 112 167 225 188 244 139 245 182</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.011</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">263</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">2.11 2.08 1.82 1.78 1.60 1.53 1.52 1.50 1.43 1.42 1.42 1.33 1.32 1.30 1.26 1.20 1.14 1.11 1.10 1.08 1.06 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:z P:x P:y P:x P:y S P:z P:y P:z P:x S P:z P:z S S P:x P:z P:z S P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.67 0.67 0.67 0.67 1.67 0.67 1.00 0.67 0.67 0.67 1.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">86 105 106 88 281 90 49 223 89 87 280 34 222 212 40 42 93 207 186 29 211 91 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-1 C-1 C-1 C-1 F C-1 H-1 C-2 C-1 C-1 F H-1 C-2 C-2 H-1 H-1 C-1 C-2 C-2 H-1 C-2 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.003</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">264</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">3.32 2.59 2.23 2.07 2.04 1.92 1.80 1.78 1.67 1.48 1.38 1.32 1.32 1.19 1.08 1.08 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:y P:y S P:y P:y P:y P:x P:y P:y P:y S P:y P:y P:y P:x P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">161 248 213 124 149 154 240 196 203 243 155 110 156 226 160 220 221 140</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.978</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">265</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">2.88 2.81 2.70 2.69 2.38 2.37 2.27 2.20 2.18 2.08 1.87 1.86 1.70 1.64 1.64 1.62 1.46 1.40 1.37 1.36 1.22 1.20 1.17 1.15 1.15 1.07 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:y P:y P:y P:z P:y S P:y P:x S S P:y P:y S S P:z P:y P:z P:z P:z P:x S S S S P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">86 101 89 90 87 102 34 88 91 29 45 105 91 36 40 56 98 90 57 212 87 48 42 11 6 106 63 211</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 H-1 C-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1 C-2 C-1 H-1 H-1 H-1 H-1 C-1 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.961</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">266</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">2.71 1.94 1.88 1.82 1.78 1.55 1.48 1.43 1.41 1.38 1.37 1.30 1.25 1.11 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y P:y P:y S P:y P:y P:y P:y P:y S P:x P:x P:y P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">227 201 219 147 249 165 182 252 204 120 184 259 169 271 145 176</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.945</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">267</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">2.55 2.37 2.35 2.30 2.28 2.20 2.16 2.16 1.97 1.81 1.77 1.76 1.76 1.73 1.71 1.62 1.56 1.55 1.55 1.35 1.24 1.23 1.21 1.19 1.14 1.14 1.08 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:z P:z P:z P:z P:z P:x P:z S P:x P:z P:z P:x P:z P:z P:z P:z S P:x P:x P:z P:z P:z S P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">153 101 158 206 159 207 152 106 150 49 105 70 105 279 160 151 232 73 17 70 73 243 208 215 20 161 149 229</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-1 C-2 H-1 C-1 C-1 C-1 F C-2 C-2 C-2 C-1 H-1 C-1 C-1 C-2 C-2 C-2 H-1 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.932</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">268</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">3.60 3.36 2.94 2.90 2.31 2.14 1.96 1.65 1.63 1.59 1.55 1.52 1.44 1.43 1.41 1.35 1.31 1.20 1.15 1.12 1.10 1.06 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:x P:y P:x S P:x S P:x P:y S P:y S S P:y S P:x P:y P:x P:x P:x P:y S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">234 180 195 242 138 247 127 214 219 112 266 123 145 201 137 164 190 266 252 199 181 111 259 164</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 H-2 C-2 H-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.927</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">269</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">7.49 4.26 4.16 4.03 4.00 3.54 2.56 2.29 2.26 2.07 2.07 1.98 1.92 1.71 1.46 1.37 1.28 1.13 1.12 1.12 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:x S S P:x P:y P:x P:y P:x P:z P:y P:z P:x S P:z P:x P:z P:y P:z P:z P:z P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -6.661 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 -7.381 -5.593 -11.559 -11.559 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 1.00 1.00 0.67 0.67 1.67 0.67 0.67 0.67 1.67 0.67 0.67 1.00 1.67 0.67 0.67 1.00 0.67 1.67 1.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">107 2 1 108 103 280 108 103 101 277 106 105 51 279 106 103 273 108 277 281 101 46</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 H-1 H-1 C-1 C-1 F C-1 C-1 C-1 F C-1 C-1 H-1 F C-1 C-1 N C-1 F F C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.891</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">270</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">3.52 3.35 2.96 2.74 2.72 2.63 2.62 2.54 1.97 1.45 1.39 1.25 1.16 1.12 1.09 1.06 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:x P:x P:y S P:x P:x S S S S P:y P:x S P:x P:x P:x S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">189 245 168 172 119 247 173 126 134 136 123 191 180 122 252 242 266 137 148</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 H-2 H-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.862</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">271</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">4.78 3.99 2.20 2.05 1.97 1.96 1.65 1.56 1.56 1.48 1.42 1.30 1.26 1.21 1.19 1.15 1.13 1.08 1.08 1.08 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:z P:y P:z P:z P:x S S P:z P:y P:z P:z P:x P:z P:z P:z P:z P:y S P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.67 1.67 1.67 0.67 1.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">278 277 277 90 278 91 29 34 75 88 79 83 280 92 76 87 78 90 40 89 86 276</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">F F F C-1 F C-1 H-1 H-1 C-1 C-1 C-1 C-1 F C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">272</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">2.86 2.85 2.78 2.52 2.34 2.26 1.94 1.72 1.59 1.55 1.54 1.52 1.48 1.47 1.44 1.30 1.29 1.25 1.25 1.25 1.21 1.14 1.13 1.11 1.10 1.06 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:x P:z P:z P:z P:z P:y S P:z S P:z P:z P:z S P:y P:z P:z P:y P:y P:z P:z P:z P:z P:z S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">267 62 281 63 182 231 58 281 10 183 8 55 241 194 11 62 266 79 63 65 76 191 195 61 234 5 59 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-1 F C-1 C-2 C-2 C-1 F H-1 C-2 H-1 C-1 C-2 C-2 H-1 C-1 C-2 C-1 C-1 C-1 C-1 C-2 C-2 C-1 C-2 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.827</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">273</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">3.50 2.23 1.81 1.79 1.71 1.68 1.55 1.42 1.41 1.41 1.39 1.39 1.37 1.36 1.33 1.26 1.21 1.16 1.14 1.14 1.10 1.09 1.09 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:x P:y P:x P:x P:x P:y P:x P:y P:x P:y P:y P:x P:x P:x P:y S P:x P:y P:y P:x S S P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">192 171 170 196 157 215 178 230 256 168 223 253 254 256 151 254 132 152 158 194 257 144 140 193 171 180</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.812</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">274</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">2.68 2.59 1.95 1.79 1.72 1.70 1.67 1.66 1.66 1.49 1.46 1.45 1.26 1.25 1.23 1.22 1.22 1.18 1.16 1.15 1.06 1.05 1.03 1.03 1.02 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:z P:z S S P:z P:z S P:x P:z P:z P:z P:y S S P:z P:z P:z S P:x P:z P:y P:z P:y P:x P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">76 79 167 23 22 185 63 25 75 62 171 151 278 11 10 150 75 259 21 76 61 63 188 62 280 264 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-2 H-1 H-1 C-2 C-1 H-1 C-1 C-1 C-2 C-2 F H-1 H-1 C-2 C-1 C-2 H-1 C-1 C-1 C-1 C-2 C-1 F C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.805</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">275</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">7.19 4.51 4.20 3.40 2.92 2.84 2.56 2.50 2.25 2.23 2.20 1.87 1.84 1.76 1.68 1.66 1.34 1.30 1.23 1.22 1.21 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:x P:y P:x P:x P:z P:x P:x P:z P:x P:x P:x P:x S P:x P:x P:x P:z P:z P:z S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -11.559 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.67 1.67 1.67 1.67 1.67 1.67 0.67 0.67 1.67 1.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">277 276 276 279 277 277 80 71 279 278 68 74 93 42 77 83 273 72 280 69 18 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">F F F F F F C-1 C-1 F F C-1 C-1 C-1 H-1 C-1 C-1 N C-1 F C-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.802</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">276</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">2.89 2.23 2.20 1.98 1.75 1.67 1.62 1.46 1.46 1.38 1.35 1.29 1.28 1.25 1.17 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y P:y P:y S P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">203 207 233 130 235 215 157 148 162 216 246 156 238 243 125 169</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.791</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">277</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">5.53 3.65 3.00 2.63 2.59 2.57 2.41 2.20 1.88 1.82 1.75 1.72 1.71 1.70 1.61 1.46 1.43 1.30 1.29 1.18 1.15 1.14 1.13 1.07 1.06 1.05 1.05 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:x P:y P:y P:y P:y P:z P:z P:y P:z P:y P:x P:y S P:z P:y P:y P:z P:y S P:z P:y P:z S P:x P:y P:z P:z S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -6.661 -11.559 -11.559 -11.559 -6.661 -5.593 -11.559 -5.593 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 0.67 1.00 0.67 0.67 1.67 0.67 0.67 1.00 1.67 1.67 1.67 1.00 0.67 1.67 0.67 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">281 281 104 65 60 61 64 97 277 274 107 59 12 100 102 277 267 109 9 276 279 278 45 103 280 182 231 41 43</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">F F C-1 C-1 C-1 C-1 C-1 C-1 F N C-1 C-1 H-1 C-1 C-1 F C-2 C-1 H-1 F F F H-1 C-1 F C-2 C-2 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.769</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">278</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">8.07 4.62 4.41 2.32 2.06 2.00 1.71 1.58 1.50 1.45 1.41 1.40 1.29 1.29 1.23 1.21 1.19 1.17 1.08 1.07 1.07 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x P:z P:y P:z P:z P:x P:z P:z P:y P:z P:z P:y P:y P:x P:z S S P:z S P:x P:y P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.67 1.67 1.67 1.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">280 279 278 281 280 279 89 86 88 105 70 276 279 106 101 36 49 73 17 93 89 251 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">F F F F F F C-1 C-1 C-1 C-1 C-1 F F C-1 C-1 H-1 H-1 C-1 H-1 C-1 C-1 C-2 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">279</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">2.40 2.34 2.30 2.01 1.96 1.95 1.78 1.70 1.61 1.50 1.41 1.39 1.36 1.26 1.20 1.18 1.12 1.08 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:x P:y S P:x S S P:y P:x P:x P:y P:y P:y P:x P:y P:y S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">169 162 259 117 210 115 131 256 244 248 237 236 162 260 220 154 124 201 149</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 H-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.731</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">280</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">2.96 2.77 1.96 1.75 1.63 1.51 1.40 1.17 1.14 1.14 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">P:x P:y S P:y P:y P:x P:x S P:y P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">189 246 126 224 172 245 210 123 193 186 147 247</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.728</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">281</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">3.53 1.86 1.76 1.68 1.66 1.62 1.47 1.41 1.37 1.34 1.32 1.26 1.19 1.17 1.14 1.06 1.06 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:y P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S P:z P:z P:z P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -6.661 -6.661 -6.661 -11.559 -11.559 -5.593 -5.593 -11.559 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.67 0.67 0.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 1.00 1.00 1.00 1.67 1.67 0.67 0.67 1.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">278 90 171 192 76 79 277 279 167 87 21 34 7 276 278 188 55 279 58</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">F C-1 C-2 C-2 C-1 C-1 F F C-2 C-1 H-1 H-1 H-1 F F C-2 C-1 F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.719</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">282</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">8.93 4.77 2.99 2.97 2.90 2.83 2.11 1.94 1.27 1.27 1.15 1.12 1.12 1.02 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y P:z P:z P:z P:y P:z S P:z P:y P:z S P:z P:z P:x S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.67 1.67 1.67 1.67 1.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">278 277 276 278 276 90 34 87 90 76 25 92 79 78 23 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">F F F F F C-1 H-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.686</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">283</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">2.87 2.10 1.78 1.73 1.70 1.62 1.57 1.47 1.47 1.41 1.34 1.33 1.32 1.32 1.31 1.27 1.25 1.24 1.24 1.22 1.16 1.16 1.12 1.10 1.09 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z P:z S P:z P:z P:z P:x P:z P:z P:z S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">106 246 198 280 172 225 226 253 191 251 57 51 277 268 56 271 7 58 175 245 101 228 222 189 6 55 197</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-2 C-2 F C-2 C-2 C-2 C-2 C-2 C-2 C-1 H-1 F C-2 C-1 C-2 H-1 C-1 C-2 C-2 C-1 C-2 C-2 C-2 H-1 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.665</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">284</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">4.34 3.63 2.55 2.26 2.17 1.73 1.60 1.56 1.44 1.44 1.42 1.41 1.29 1.29 1.11 1.11 1.10 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y S P:y P:y P:x P:y P:y S P:y P:y P:x S P:y P:y P:x P:x S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">217 146 176 191 189 164 195 126 187 189 192 142 244 266 219 188 116 193</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.654</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">285</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">4.07 3.99 3.23 2.99 2.90 2.66 2.59 2.21 1.97 1.66 1.62 1.53 1.51 1.37 1.30 1.24 1.22 1.19 1.16 1.05 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:z S S P:x S P:x S P:x P:y P:x P:y P:z P:y P:z P:y P:x P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">55 58 5 8 57 6 56 7 55 55 58 58 56 56 57 57 280 267 151 231 218 216</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 H-1 H-1 C-1 H-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 F C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.587</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">286</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">3.22 2.90 2.56 2.48 2.45 2.23 2.19 2.14 2.13 2.05 1.95 1.89 1.75 1.57 1.31 1.17 1.16 1.16 1.14 1.13 1.13 1.12 1.12 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:z S P:z S S P:x P:x P:z S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">72 69 19 70 20 17 70 73 73 16 88 243 240 205 270 197 204 192 260 271 259 159 69 158 191</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 H-1 C-1 H-1 H-1 C-1 C-1 C-1 H-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">287</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">2.08 2.02 1.89 1.83 1.68 1.66 1.58 1.57 1.55 1.53 1.52 1.44 1.40 1.35 1.33 1.24 1.24 1.20 1.16 1.15 1.13 1.07 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S P:x P:y S S P:x S P:x P:x P:x P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">236 221 235 258 242 234 271 248 220 162 137 233 151 120 138 172 118 201 169 154 178 177 237 256</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.541</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">288</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">5.70 3.53 3.21 2.97 2.33 1.97 1.84 1.75 1.55 1.55 1.47 1.29 1.23 1.18 1.17 1.15 1.14 1.13 1.09 1.06 1.04 1.04 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:z P:z P:x S P:x P:z P:x P:z P:x P:x P:z S P:x P:z P:y P:y P:x P:z P:x P:y P:x S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-11.559 -11.559 -5.593 -11.559 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -11.559 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.67 1.67 0.67 1.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.67 1.67 1.67 0.67 0.67 1.67 1.67 1.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">276 279 106 279 51 107 172 105 101 106 103 271 42 108 281 277 279 97 94 278 280 277 1 175</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">F F C-1 F H-1 C-1 C-2 C-1 C-1 C-1 C-1 C-2 H-1 C-1 F F F C-1 C-1 F F F H-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.500</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">289</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">2.14 2.00 1.99 1.83 1.65 1.54 1.50 1.36 1.33 1.26 1.23 1.22 1.20 1.11 1.11 1.06 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:x P:x P:y S P:y S S P:y P:y P:y S P:y S S P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">174 187 196 170 135 196 140 125 218 168 154 120 201 118 114 155 145 210</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 H-2 C-2 H-2 H-2 C-2 C-2 C-2 H-2 C-2 H-2 H-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.470</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">290</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">3.82 3.43 3.02 2.60 2.58 2.40 1.65 1.64 1.39 1.23 1.18 1.17 1.14 1.14 1.12 1.12 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x P:x P:x P:x P:x P:x P:x S S P:x P:y P:x P:x P:x P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">248 162 156 155 237 154 220 110 130 239 161 234 221 179 151 241 257</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.462</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">291</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.75 3.46 2.46 2.35 2.16 1.83 1.83 1.77 1.76 1.76 1.76 1.73 1.64 1.55 1.55 1.52 1.50 1.42 1.40 1.36 1.29 1.27 1.26 1.20 1.19 1.12 1.11 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:x P:z P:x P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z S P:z P:z P:y P:z P:z P:z P:x P:z P:z S P:x P:z S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-11.559 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -6.661 -5.593 -5.593 -6.661 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 1.00 0.67 0.67 1.00 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">280 279 106 105 280 268 195 241 246 277 190 165 164 49 182 163 108 183 212 101 107 242 277 2 105 61 51 281</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">F F C-1 C-1 F C-2 C-2 C-2 C-2 F C-2 C-2 C-2 H-1 C-2 C-2 C-1 C-2 C-2 C-1 C-1 C-2 F H-1 C-1 C-1 H-1 F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.445</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">292</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">6.63 3.12 2.90 2.87 2.70 2.35 2.22 2.22 2.21 2.09 1.94 1.92 1.66 1.61 1.58 1.51 1.33 1.32 1.26 1.23 1.21 1.21 1.19 1.18 1.15 1.09 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:y P:z P:z P:z P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z S P:z S P:z P:z P:z P:z P:z P:z P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-11.559 -5.593 -5.593 -5.593 -11.559 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.67 0.67 0.67 0.67 1.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">276 265 206 264 276 277 239 161 160 207 238 153 213 69 278 166 16 72 19 200 208 89 185 88 229 240 86 174</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">F C-2 C-2 C-2 F F C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 F C-2 H-1 C-1 H-1 C-2 C-2 C-1 C-2 C-1 C-2 C-2 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.430</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">293</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">10.18 2.97 2.79 2.07 2.00 1.85 1.34 1.19 1.15 1.09 1.06 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:y P:x P:x P:z P:x P:x P:y S P:z P:y P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -5.593 -7.381 -11.559 -11.559 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.67 1.67 1.67 0.67 1.00 1.67 1.67 1.00 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">276 276 278 106 274 277 277 51 190 93 273 241 186</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">F F F C-1 N F F H-1 C-2 C-1 N C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.389</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">294</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">2.54 2.16 2.09 2.06 2.05 1.93 1.86 1.60 1.50 1.48 1.47 1.44 1.25 1.23 1.18 1.15 1.10 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:x P:x P:x P:x P:y P:y P:y S P:x P:y P:y P:x P:x P:x P:x P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">221 220 148 149 202 173 204 144 179 190 176 230 258 155 187 251 118 252</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.371</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">295</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.79 2.12 1.80 1.74 1.70 1.67 1.60 1.57 1.51 1.50 1.41 1.34 1.32 1.27 1.23 1.14 1.14 1.11 1.09 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:x P:y S P:x P:x S S P:y P:y P:y P:x P:x S P:y P:x S S P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">174 219 234 125 213 227 121 145 210 218 199 149 176 124 255 245 135 142 202 166 207</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-2 H-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.350</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">296</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">9.29 5.14 4.59 2.08 1.66 1.65 1.59 1.45 1.37 1.34 1.30 1.28 1.24 1.23 1.21 1.17 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x P:x P:y P:z P:y P:y P:x S P:z P:z P:z P:z P:z P:z P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -5.593 -5.593 -11.559 -11.559 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">1.67 1.67 1.67 0.67 0.67 1.67 1.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">280 279 281 108 108 276 281 2 188 186 229 177 250 228 273 98 274</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">F F F C-1 C-1 F F H-1 C-2 C-2 C-2 C-2 C-2 C-2 N C-1 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.337</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">297</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">3.85 2.99 2.95 2.59 1.91 1.53 1.37 1.28 1.12 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">P:z P:y P:y P:y P:x P:x S P:y P:y P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-5.593 -11.559 -11.559 -5.593 -11.559 -5.593 -6.661 -5.593 -5.593 -11.559 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">0.67 1.67 1.67 0.67 1.67 0.67 1.00 0.67 0.67 1.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">91 278 277 87 276 87 30 202 84 278 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">C-1 F F C-1 F C-1 H-1 C-2 C-1 F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.336</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">298</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">3.28 3.06 2.32 2.23 1.72 1.28 1.18 1.14 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">P:z P:y P:y P:y P:x P:x S P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-5.593 -11.559 -11.559 -5.593 -11.559 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">0.67 1.67 1.67 0.67 1.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">91 278 277 87 276 87 30 202 221 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">C-1 F F C-1 F C-1 H-1 C-2 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.324</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">299</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">6.26 5.55 4.31 2.49 2.36 2.34 1.89 1.88 1.75 1.74 1.63 1.40 1.33 1.25 1.17 1.12 1.08 1.07 1.06 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z P:y P:z P:z S P:y P:z P:y P:x P:z S P:x S P:z P:z P:z P:z P:z P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559 -11.559 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67 1.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">88 86 89 204 38 82 194 281 279 224 37 85 39 205 193 268 252 279 84 91 183</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 C-1 C-1 C-2 H-1 C-1 C-2 F F C-2 H-1 C-1 H-1 C-2 C-2 C-2 C-2 F C-1 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.268</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">300</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">3.99 3.19 2.05 1.75 1.59 1.46 1.46 1.36 1.30 1.29 1.21 1.16 1.13 1.12 1.11 1.11 1.09 1.08 1.08 1.08 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:x S P:x S P:y P:x S S P:y P:y P:x P:y S S P:x P:x S P:y P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">230 132 245 147 217 265 119 141 170 180 181 231 123 127 180 174 128 247 216 249 247 191</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 H-2 C-2 H-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.200</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">301</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">1.87 1.81 1.61 1.57 1.53 1.42 1.36 1.32 1.32 1.30 1.22 1.21 1.19 1.16 1.14 1.11 1.09 1.07 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">251 229 167 103 218 241 198 271 108 231 172 163 195 152 181 107 91 234 250 156</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-1 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.185</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">302</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">3.89 3.35 3.19 2.64 2.38 2.20 1.99 1.81 1.63 1.52 1.48 1.47 1.38 1.30 1.22 1.20 1.19 1.10 1.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:x S P:x P:y P:x P:x S P:x S P:x P:x P:y S P:x P:x P:x S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">166 213 132 230 210 245 265 119 174 128 218 200 174 129 203 180 197 127 216 162</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.181</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">303</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">3.96 3.46 2.68 2.37 2.37 2.32 2.25 2.06 1.95 1.93 1.51 1.47 1.31 1.29 1.18 1.17 1.16 1.11 1.10 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:x P:x P:z P:z P:x P:y S P:y P:z P:z P:z P:y P:z P:z P:z P:y P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-11.559 -11.559 -5.593 -5.593 -5.593 -11.559 -11.559 -6.661 -5.593 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.67 1.67 0.67 0.67 0.67 1.67 1.67 1.00 0.67 1.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">281 281 101 105 106 277 280 47 98 279 231 280 105 181 172 163 60 59 100 100 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">F F C-1 C-1 C-1 F F H-1 C-1 F C-2 F C-1 C-2 C-2 C-2 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.156</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">304</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">2.99 2.27 2.19 2.13 2.07 2.00 1.87 1.83 1.77 1.75 1.60 1.56 1.53 1.46 1.38 1.33 1.27 1.19 1.18 1.17 1.16 1.14 1.11 1.09 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:x P:z P:y P:x P:z P:z P:z P:y P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:x P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.67 0.67 1.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 1.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">280 261 281 103 208 171 167 279 107 204 255 277 262 183 207 252 243 268 260 279 211 108 281 194 226 209</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">F C-2 F C-1 C-2 C-2 C-2 F C-1 C-2 C-2 F C-2 C-2 C-2 C-2 C-2 C-2 C-2 F C-2 C-1 F C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.146</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">305</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">1.64 1.59 1.37 1.32 1.32 1.28 1.26 1.25 1.21 1.13 1.11 1.10 1.08 1.08 1.07 1.06 1.06 1.04 1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S P:y P:y P:y P:y P:x P:y P:x S P:y P:y P:y P:y S P:x P:x P:y P:x P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">131 191 270 244 226 160 189 210 115 198 214 271 178 144 148 149 246 173 239 209 159</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">306</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">4.99 3.51 2.98 2.60 2.26 2.26 2.09 2.04 1.88 1.70 1.69 1.56 1.54 1.31 1.14 1.13 1.11 1.10 1.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:y P:x P:z P:z P:x P:z P:z P:z P:z P:y P:y P:x S P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -11.559 -11.559 -11.559 -5.593 -11.559 -11.559 -6.661 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.67 1.67 0.67 1.67 0.67 1.67 0.67 1.67 1.67 1.67 0.67 1.67 1.67 1.00 0.67 0.67 1.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">277 279 103 276 107 278 108 278 277 281 108 278 281 4 261 90 280 246 231 181</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">F F C-1 F C-1 F C-1 F F F C-1 F F H-1 C-2 C-1 F C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.099</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">307</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.71 2.38 2.08 2.06 1.99 1.95 1.91 1.87 1.86 1.68 1.60 1.50 1.48 1.46 1.39 1.33 1.31 1.25 1.23 1.20 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S P:y P:y P:x P:x S S P:x P:x P:x S P:y P:y P:x P:y P:y P:y S P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">117 162 170 209 200 141 133 230 203 149 130 187 264 148 208 198 196 132 176 245 216</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">H-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">308</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">6.32 4.68 4.63 2.95 2.73 2.51 2.32 2.28 2.12 2.10 2.05 1.94 1.78 1.74 1.71 1.39 1.38 1.28 1.25 1.22 1.15 1.06 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:x P:x P:y P:x P:y P:x P:y P:x P:x S P:y P:y P:y S P:y P:z P:y P:z P:y P:y P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -11.559 -5.593 -6.661 -5.593 -11.559 -5.593 -6.661 -7.381 -11.559 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.67 1.67 1.67 0.67 1.67 0.67 1.67 0.67 1.67 0.67 1.00 0.67 1.67 0.67 1.00 1.00 1.67 0.67 0.67 0.67 0.67 1.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">276 278 277 65 280 102 279 99 281 94 41 59 279 60 43 274 278 56 107 108 55 277 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">F F F C-1 F C-1 F C-1 F C-1 H-1 C-1 F C-1 H-1 N F C-1 C-1 C-1 C-1 F C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">309</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">5.74 4.53 3.09 2.81 2.32 2.08 2.06 2.04 2.04 1.76 1.75 1.72 1.69 1.65 1.57 1.37 1.36 1.20 1.13 1.12 1.08 1.07 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:x P:z S P:x P:x P:y P:x P:z P:x P:y S S P:y P:x P:z P:y P:x P:x S P:z P:z P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-11.559 -11.559 -5.593 -6.661 -11.559 -5.593 -11.559 -5.593 -5.593 -5.593 -11.559 -6.661 -6.661 -11.559 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -11.559 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.67 1.67 0.67 1.00 1.67 0.67 1.67 0.67 0.67 0.67 1.67 1.00 1.00 1.67 0.67 0.67 0.67 0.67 1.00 1.00 1.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">276 277 90 26 278 89 279 91 81 87 276 33 31 278 71 85 87 78 273 18 281 91 68 74</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">F F C-1 H-1 F C-1 F C-1 C-1 C-1 F H-1 H-1 F C-1 C-1 C-1 C-1 N H-1 F C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.034</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">310</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">2.99 2.90 2.71 2.57 2.07 2.07 1.81 1.46 1.45 1.43 1.42 1.41 1.38 1.35 1.34 1.23 1.23 1.21 1.15 1.09 1.08 1.04 1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x S P:x S P:x P:x P:x P:x P:x P:x P:x S S P:x S S P:x P:x P:x P:y P:x P:x P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">234 138 168 134 244 169 180 195 212 213 159 129 127 189 145 126 160 166 241 242 190 183 204 200 219</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">311</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">14.68 11.54 8.53 4.45 4.12 3.36 2.69 2.68 2.20 1.87 1.57 1.28 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:z P:x P:z P:z P:x P:y P:x S P:z P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -6.661 -11.559 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">278 276 277 278 277 280 279 279 42 281 93 88 89</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">F F F F F F F F H-1 F C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">312</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">5.06 4.46 3.94 3.39 3.24 2.14 2.02 1.98 1.92 1.89 1.77 1.60 1.54 1.54 1.49 1.42 1.32 1.27 1.19 1.15 1.14 1.12 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:y P:x S P:z P:z P:z P:x P:z S P:x S P:z P:z S P:z P:z P:x P:y P:z P:z P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-7.381 -11.559 -5.593 -6.661 -5.593 -5.593 -7.381 -11.559 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.00 1.67 0.67 1.00 0.67 0.67 1.00 1.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">273 277 88 24 91 93 274 279 92 39 85 30 85 94 38 80 279 81 87 260 185 90 37</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">N F C-1 H-1 C-1 C-1 N F C-1 H-1 C-1 H-1 C-1 C-1 H-1 C-1 F C-1 C-1 C-2 C-2 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.968</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">313</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">3.25 2.82 2.66 2.41 1.63 1.62 1.61 1.59 1.59 1.56 1.54 1.53 1.53 1.48 1.42 1.41 1.35 1.30 1.29 1.28 1.22 1.13 1.08 1.07 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:x S P:x S P:y P:y P:y P:y P:y P:y P:y S P:y P:y P:y P:x S P:y P:y P:y P:y S P:y P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">184 113 263 143 201 153 262 203 184 152 157 116 261 257 209 201 129 236 229 263 243 122 237 209 149 200</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">314</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">21.99 18.99 14.40 11.41 3.02 1.53 1.40 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">P:z P:y P:y P:z P:y P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-11.559 -11.559 -11.559 -11.559 -11.559 -11.559 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">1.67 1.67 1.67 1.67 1.67 1.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">281 279 280 280 281 279 103 107</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">F F F F F F C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.913</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">315</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">3.12 2.93 2.05 1.73 1.49 1.47 1.45 1.39 1.38 1.36 1.26 1.20 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x S P:x P:x P:y P:x P:y P:x P:x S P:x P:y P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">196 140 167 170 185 263 169 201 180 127 204 245 224 131</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.912</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">316</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">2.78 2.61 2.29 2.11 2.03 1.94 1.88 1.86 1.72 1.48 1.36 1.35 1.25 1.24 1.18 1.16 1.13 1.10 1.08 1.05 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">260 258 263 185 201 184 257 274 259 188 279 94 177 233 175 232 208 157 45 92 163 278</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 N C-2 C-2 F C-1 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-1 C-2 F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.845</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">317</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.79 2.72 2.62 2.35 2.29 1.85 1.74 1.71 1.65 1.57 1.49 1.42 1.39 1.36 1.23 1.15 1.10 1.09 1.07 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S P:x P:x S P:x S P:x P:x P:x P:x S S P:x P:x P:x P:x P:x P:x S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">136 173 245 119 242 137 204 268 195 194 123 127 226 247 175 180 246 271 131 234 147</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">H-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.839</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">318</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">2.77 2.64 2.50 2.32 2.25 2.23 2.16 1.83 1.80 1.73 1.69 1.63 1.50 1.50 1.48 1.45 1.45 1.34 1.26 1.16 1.13 1.12 1.10 1.09 1.07 1.07 1.03 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:z P:z S P:x P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -11.559 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">191 183 197 198 239 222 181 217 249 177 279 106 244 179 214 150 50 101 231 238 182 258 265 193 98 187 281 255 252</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 F C-1 C-2 C-2 C-2 C-2 H-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 F C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.809</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">319</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">2.92 2.72 2.63 2.41 1.97 1.89 1.68 1.51 1.48 1.45 1.43 1.31 1.29 1.25 1.13 1.12 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:y P:y P:y P:y S S P:y P:y P:y P:y P:y P:y P:y P:x S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">179 177 175 221 202 118 144 181 250 217 199 232 214 220 209 114 250 173</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.796</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">320</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">3.15 2.77 2.59 2.49 2.36 2.35 2.07 1.50 1.48 1.38 1.28 1.18 1.17 1.15 1.12 1.09 1.07 1.07 1.05 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z S P:z S S P:z P:z S P:x P:z P:x P:y P:z P:x P:y P:z P:x S P:y P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -6.661 -7.381 -6.661 -6.661 -5.593 -5.593 -6.661 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">100 43 274 45 24 102 108 3 280 94 59 107 104 85 74 58 90 32 106 109 225</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 H-1 N H-1 H-1 C-1 C-1 H-1 F C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.773</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">321</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">4.90 3.88 3.71 3.37 3.03 3.03 2.69 2.68 2.62 2.37 2.30 2.17 2.16 2.07 2.07 1.91 1.81 1.78 1.71 1.50 1.47 1.40 1.37 1.33 1.30 1.17 1.14 1.06 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">237 154 236 160 225 159 220 162 153 149 248 221 239 148 155 166 244 240 253 150 218 232 206 235 169 212 163 226 188 216</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.757</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">322</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">6.13 5.74 4.91 4.37 4.18 3.75 3.53 3.33 2.77 2.70 2.67 2.45 2.25 2.17 2.03 2.02 1.77 1.77 1.56 1.53 1.49 1.37 1.34 1.22 1.22 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:y P:y P:y P:y P:y P:y P:y P:x P:y P:y P:x P:y P:z P:x S S P:z P:y S P:x P:x P:z P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">74 79 68 75 76 77 73 78 88 69 70 78 72 74 91 39 37 80 71 31 89 75 77 71 68 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">323</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">2.82 2.09 1.89 1.80 1.57 1.56 1.52 1.39 1.38 1.36 1.36 1.36 1.35 1.27 1.18 1.14 1.06 1.05 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S S P:y P:x S S P:y P:y P:x S S P:y P:x P:x P:y S P:x P:x S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">142 135 213 187 139 146 248 176 202 125 130 265 199 163 198 110 198 186 128 187</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">H-2 H-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.720</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">324</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">5.26 4.86 4.85 4.75 4.52 4.38 3.94 3.91 3.78 3.22 3.07 2.32 2.19 2.13 1.63 1.46 1.21 1.20</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:x P:x P:x S P:x S S P:x P:x S P:x P:x P:x P:x P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">189 197 242 126 247 137 123 212 168 134 191 190 195 268 241 246 271 204</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 H-2 C-2 H-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">325</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">7.69 7.65 4.79 4.72 1.76 1.64 1.59 1.57 1.32 1.26 1.13 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">P:y P:y S S P:z P:z S S P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">105 106 48 52 179 218 47 50 233 188 210 186</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">C-1 C-1 H-1 H-1 C-2 C-2 H-1 H-1 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.662</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">326</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">6.07 4.41 3.79 3.75 3.49 3.43 2.89 2.86 2.78 2.77 2.37 1.89 1.68 1.66 1.65 1.49 1.46 1.14 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:y P:x P:z P:z P:z P:z P:x P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">60 62 61 58 59 63 64 59 57 65 56 55 104 102 94 109 56 109 274 93</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.608</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">327</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">3.06 2.96 2.90 2.79 2.47 2.39 1.99 1.85 1.80 1.70 1.58 1.53 1.52 1.38 1.36 1.33 1.31 1.29 1.27 1.27 1.26 1.24 1.16 1.15 1.12 1.10 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:z P:x P:y S P:z P:y P:y S P:y P:y P:y S P:z P:y P:y P:z P:z P:z P:z P:y P:z P:z P:z S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">88 92 89 106 39 273 73 68 37 72 69 70 52 93 277 71 150 225 265 94 80 156 254 148 50 250 174</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-1 C-1 H-1 N C-1 C-1 H-1 C-1 C-1 C-1 H-1 C-1 F C-1 C-2 C-2 C-2 C-1 C-1 C-2 C-2 C-2 H-1 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.598</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">328</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">2.95 2.86 2.32 2.22 2.20 1.79 1.66 1.53 1.39 1.39 1.36 1.30 1.20 1.19 1.14 1.12 1.11 1.10 1.10 1.05 1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">S P:x S S P:x P:x P:y P:x P:x P:x P:x P:x S P:x P:y P:y S P:x P:x S P:y P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">112 214 139 146 199 183 188 217 181 173 249 271 127 245 170 263 136 222 231 113 186 267 141</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">H-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.588</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">329</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">2.15 2.08 1.99 1.82 1.71 1.64 1.63 1.60 1.52 1.49 1.47 1.41 1.36 1.36 1.32 1.30 1.29 1.22 1.15 1.11 1.08 1.07 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:z P:x P:x P:x P:z P:z P:z P:z P:z P:z P:x P:z S S P:y P:z P:z P:z S P:x P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">160 270 91 89 88 178 166 159 177 257 157 90 163 30 31 108 253 256 206 32 60 190 212 200</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-1 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 H-1 H-1 C-1 C-2 C-2 C-2 H-1 C-1 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">330</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">21.53 7.12 2.73 2.60 1.38 1.33 1.32 1.29 1.24 1.13 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">P:y P:y S P:y P:x D:xy P:y P:x S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-7.381 -5.593 -6.661 -5.593 -5.593 -5.278 -7.381 -11.559 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">1.00 0.67 1.00 0.67 0.67 2.00 1.00 1.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">272 66 13 67 93 275 273 281 14 93 69</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">N C-1 H-1 C-1 C-1 Cu N F H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.519</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">331</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">4.71 4.36 3.56 3.21 2.72 1.80 1.53 1.47 1.43 1.41 1.32 1.31 1.30 1.23 1.20 1.14 1.12 1.09 1.05 1.05 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:x P:x S S P:x S P:y P:y P:z P:x P:y P:y P:y P:y S P:z P:y S P:z P:y P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">91 90 31 32 89 35 68 90 260 88 69 71 91 73 33 167 80 38 273 70 261 30</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 H-1 H-1 C-1 H-1 C-1 C-1 C-2 C-1 C-1 C-1 C-1 C-1 H-1 C-2 C-1 H-1 N C-1 C-2 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.517</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">332</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">2.20 1.65 1.43 1.43 1.38 1.24 1.23 1.20 1.16 1.16 1.16 1.13 1.12 1.08 1.08 1.08 1.07 1.07 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S P:x S P:x P:x P:x P:y P:x P:y S S P:x P:x S P:y P:x S P:x P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">113 199 139 184 232 150 263 209 227 129 143 267 263 144 201 163 133 234 181 138</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.510</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">333</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">4.76 3.23 2.95 2.88 2.56 2.17 2.16 1.91 1.50 1.44 1.42 1.30 1.18 1.16 1.10 1.07 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y S P:y P:y S P:z P:y S P:z S P:z P:z S P:z P:x P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -6.661 -7.381 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">105 48 107 106 52 272 108 53 218 4 167 233 47 170 60 63 62 157</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-1 H-1 C-1 C-1 H-1 N C-1 H-1 C-2 H-1 C-2 C-2 H-1 C-2 C-1 C-1 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">334</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">2.11 1.56 1.56 1.48 1.46 1.46 1.41 1.31 1.28 1.22 1.20 1.15 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:y S P:y P:x S P:y S S P:y S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">173 178 111 200 271 136 149 129 124 220 121 265 264</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-2 C-2 H-2 C-2 C-2 H-2 C-2 H-2 H-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.478</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">335</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">2.16 2.12 2.02 2.01 1.73 1.65 1.61 1.57 1.53 1.50 1.35 1.34 1.33 1.31 1.28 1.28 1.25 1.24 1.24 1.23 1.21 1.11 1.11 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x S S P:x P:x S P:x P:y P:x P:x P:y P:y S P:y P:x P:x P:x P:y P:x P:y P:x P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">214 145 112 183 180 127 217 227 204 219 180 199 143 183 239 249 194 205 263 194 184 268 267 201 227</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-2 H-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.465</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">336</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">7.26 4.37 3.08 2.54 2.52 1.84 1.77 1.73 1.61 1.48 1.35 1.27 1.21 1.17 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:z P:x S S P:z P:x S P:y P:y P:y P:z P:x P:z S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-7.381 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">272 90 32 33 66 91 31 90 91 272 239 89 167 14 240 224</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">N C-1 H-1 H-1 C-1 C-1 H-1 C-1 C-1 N C-2 C-1 C-2 H-1 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.451</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">337</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">3.51 2.40 2.25 2.14 1.74 1.62 1.58 1.48 1.32 1.21 1.20 1.18 1.17 1.14 1.11 1.10 1.09 1.06 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:y P:z S P:y P:y P:y P:y S P:z P:z P:z P:y P:z P:z P:z P:z P:y P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">107 157 53 108 70 68 272 4 156 81 256 73 94 257 69 215 72 71 80 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 C-2 H-1 C-1 C-1 C-1 N H-1 C-2 C-1 C-2 C-1 C-1 C-2 C-1 C-2 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">338</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">18.05 6.05 3.77 3.59 3.26 2.85 2.78 2.61 2.43 1.96 1.76 1.49 1.43 1.38 1.13 1.12 1.11 1.10 1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z P:z P:y S P:z P:x S S P:z D:xz P:y P:x P:y P:y P:y S P:x S P:x D:z2 P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-7.381 -5.593 -7.381 -6.661 -5.593 -7.381 -6.661 -6.661 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.278 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 2.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">272 66 272 33 90 272 14 15 67 275 107 66 108 66 90 3 91 53 90 275 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">N C-1 N H-1 C-1 N H-1 H-1 C-1 Cu C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">339</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">2.32 2.26 1.60 1.58 1.54 1.36 1.27 1.22 1.21 1.19 1.11 1.09 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:y S P:y P:y P:y S P:y P:y P:y S P:x P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">185 120 201 150 151 116 154 148 171 122 195 153 147 244</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.395</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">340</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">5.29 4.00 3.96 3.73 3.68 3.25 3.22 2.38 2.07 2.02 1.93 1.84 1.78 1.64 1.62 1.53 1.37 1.31 1.28 1.21 1.17</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:x P:x P:x P:x P:x P:x P:x P:x S P:z P:y P:x P:x P:z P:y P:x P:y S P:x P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">109 65 64 63 62 61 60 57 3 108 105 56 58 55 108 104 106 47 55 104 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.386</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">341</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">5.95 2.71 2.53 2.33 2.22 2.17 2.02 2.01 1.84 1.65 1.58 1.57 1.45 1.44 1.32 1.24 1.21 1.13 1.11 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z S P:x P:y P:z P:x S P:z P:z P:z P:x P:z P:y S S P:y S P:z P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -7.381 -7.381 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">272 26 88 106 66 77 39 91 81 94 75 85 80 52 15 76 30 274 272 33 18</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">N H-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 H-1 N N H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.366</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">342</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">2.76 2.73 2.69 2.39 1.97 1.96 1.92 1.82 1.74 1.60 1.52 1.52 1.47 1.43 1.40 1.34 1.33 1.24 1.24 1.17 1.13 1.13 1.07 1.05 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y S P:y P:y P:y P:y P:y P:y P:y P:y P:y S P:y S P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">242 168 190 241 211 164 234 172 173 165 142 202 219 231 212 198 176 181 163 166 130 199 144 270 180 203</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.355</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">343</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">6.16 5.38 2.55 2.25 1.80 1.73 1.72 1.53 1.44 1.43 1.41 1.41 1.37 1.33 1.31 1.29 1.28 1.28 1.16 1.14 1.12 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x S P:x S P:x S S S P:y P:x P:y P:y P:y S P:z P:y P:y P:z P:x P:x S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">89 35 91 31 77 30 24 21 71 80 69 91 76 37 89 77 79 78 90 75 23 78 18</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-1 H-1 C-1 H-1 C-1 H-1 H-1 H-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.331</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">344</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">2.23 2.14 1.76 1.71 1.66 1.49 1.44 1.31 1.31 1.30 1.20 1.16 1.15 1.15 1.09 1.09 1.07 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:x P:x P:x P:x P:x P:x S P:x P:x S P:x P:x S P:y P:y P:x S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">253 225 229 228 150 221 220 117 260 232 130 240 250 114 162 235 261 131 188</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.330</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">345</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">4.18 3.58 3.20 3.06 2.91 2.41 2.38 2.37 2.30 2.05 1.69 1.61 1.45 1.42 1.41 1.34 1.32 1.28 1.26 1.21 1.17 1.17 1.14 1.09 1.09 1.08 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z S P:y P:x P:z P:z P:z P:y P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">172 168 247 194 191 109 190 173 164 189 231 180 269 242 57 205 41 65 104 234 246 214 104 245 255 187 198</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 H-1 C-1 C-1 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.291</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">346</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">5.77 5.34 4.89 4.11 3.37 2.84 2.53 2.50 2.34 2.16 1.94 1.36 1.30 1.21 1.19 1.14 1.10 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S P:z P:y P:y P:z S S S S P:z P:y S P:z S P:z P:z P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">54 107 107 108 100 4 53 45 43 102 105 47 104 33 81 92 272 26</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">H-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 H-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 N H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">347</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">3.78 3.77 2.50 2.37 2.20 1.83 1.71 1.57 1.47 1.43 1.38 1.37 1.35 1.35 1.32 1.27 1.26 1.24 1.20 1.19 1.16 1.15 1.14 1.13 1.12 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:y P:y S P:y P:y P:y P:x P:z P:z P:y P:z P:z P:z S P:z P:z P:z P:z P:z P:z S P:y P:x P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">272 109 57 41 65 58 104 55 247 198 66 168 255 194 54 187 172 190 173 191 56 43 61 56 107 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">N C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-2 C-2 C-1 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-1 H-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.280</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">348</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">2.51 2.30 2.25 2.24 2.10 2.05 2.03 2.02 2.01 1.77 1.68 1.67 1.63 1.60 1.54 1.39 1.39 1.22 1.21 1.15 1.14 1.11 1.09 1.05 1.03 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">218 246 166 200 213 241 235 240 206 248 203 177 216 160 271 236 189 179 237 204 242 202 265 193 215 163 45</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.230</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">349</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">3.44 3.33 2.94 2.62 2.56 2.44 2.43 2.16 2.03 2.00 1.99 1.88 1.84 1.81 1.69 1.65 1.42 1.40 1.38 1.36 1.35 1.34 1.27 1.25 1.22 1.21 1.14 1.12 1.12 1.10 1.09 1.09 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:x P:z P:z P:z P:z P:z S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">153 184 185 261 232 201 208 149 89 262 209 169 88 152 221 164 265 205 39 236 243 235 174 180 229 231 240 194 253 35 181 203 234 192</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.206</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">350</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">10.03 4.93 3.98 2.81 2.02 1.88 1.70 1.57 1.51 1.46 1.43 1.31 1.24 1.20 1.20 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y P:y P:y P:x D:x2-y2 P:y P:y S S P:x P:z P:y P:x P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-7.381 -7.381 -5.593 -7.381 -5.278 -11.559 -11.559 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.00 1.00 0.67 1.00 2.00 1.67 1.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">272 273 66 274 275 277 278 13 47 83 107 67 93 92 97 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">N N C-1 N Cu F F H-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.196</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">351</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">4.17 3.78 3.76 3.08 2.51 2.49 2.11 2.10 1.84 1.74 1.62 1.40 1.38 1.28 1.22 1.21 1.17 1.16 1.09 1.06 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:x P:x S P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S P:x P:x P:x P:y P:x S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">174 265 115 210 264 161 213 166 218 153 216 206 232 121 151 159 200 178 203 114 148 133</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.159</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">352</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">2.81 2.67 2.58 2.50 2.37 2.27 2.24 2.20 2.19 2.15 1.74 1.60 1.53 1.51 1.29 1.17 1.14 1.11 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S P:x P:x S S P:x P:x P:x P:x P:x P:x P:x S P:x P:y P:x P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">133 208 206 130 110 200 203 207 153 209 159 243 131 239 244 160 248 128 162</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">H-2 C-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.102</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">353</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">2.26 2.03 2.01 1.91 1.73 1.64 1.63 1.52 1.50 1.45 1.41 1.39 1.39 1.38 1.36 1.34 1.27 1.26 1.24 1.20 1.19 1.06 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y S P:x P:y S P:y P:y S P:x S S P:x S P:x P:x P:y P:x P:y P:y P:x S P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">148 143 184 166 125 149 213 122 259 118 120 185 124 170 263 265 207 221 160 201 128 264 154 150</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 H-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 H-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">354</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">2.18 2.15 1.65 1.65 1.56 1.55 1.47 1.45 1.36 1.33 1.27 1.23 1.19 1.15 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:y P:x P:z S P:z P:x P:x P:y P:y P:x S P:z P:y S D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -7.381 -5.593 -6.661 -5.593 -11.559 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.278</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 1.00 0.67 1.00 0.67 1.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">97 274 91 30 107 279 97 82 93 94 54 105 83 47 275</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-1 N C-1 H-1 C-1 F C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 Cu</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.061</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">355</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">3.06 2.70 2.43 1.99 1.97 1.76 1.75 1.69 1.65 1.51 1.50 1.49 1.47 1.47 1.44 1.44 1.42 1.29 1.26 1.24 1.21 1.18 1.14 1.13 1.12 1.06 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">224 241 252 234 154 266 196 242 178 203 247 187 215 177 248 198 209 188 180 194 199 240 191 176 226 170 261 181</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.020</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">356</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">2.37 1.44 1.40 1.29 1.24 1.22 1.21 1.20 1.18 1.15 1.12 1.09 1.08 1.05 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S P:y P:y P:y P:x P:y P:x P:y P:x P:x S P:y P:x S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">113 259 263 260 259 268 205 169 223 261 143 245 184 147 212 226</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">H-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.012</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">357</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">2.94 2.31 2.31 1.95 1.86 1.79 1.72 1.59 1.58 1.50 1.26 1.26 1.25 1.21 1.18 1.17 1.14 1.09 1.06 1.05 1.03 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">198 254 188 231 210 181 245 218 234 258 253 174 196 17 161 229 199 187 251 255 232 171 158</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.932</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">358</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">3.34 3.02 2.94 2.87 2.82 2.60 2.54 2.51 2.39 2.23 2.12 2.06 2.04 1.94 1.88 1.73 1.70 1.62 1.60 1.52 1.46 1.39 1.27 1.09 1.09 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z S P:z P:z S S P:z S S P:y P:y P:y P:y P:z P:y P:y S P:z P:z P:z P:z P:z S P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">77 25 79 71 23 21 75 22 19 80 72 70 74 78 76 78 16 76 85 74 69 73 38 68 81 273</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 H-1 C-1 C-1 H-1 H-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.923</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">359</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">1.43 1.41 1.39 1.25 1.16 1.15 1.15 1.14 1.14 1.14 1.11 1.11 1.10 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:x P:x S P:x P:y S P:y S S P:y P:y P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">176 186 117 192 260 120 248 135 129 159 206 185 263 162 201</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-2 C-2 H-2 C-2 C-2 H-2 C-2 H-2 H-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.892</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">360</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">3.25 2.98 2.94 2.38 1.97 1.88 1.77 1.76 1.74 1.72 1.64 1.62 1.57 1.54 1.52 1.39 1.37 1.30 1.27 1.16 1.10 1.09 1.05 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">175 211 163 214 195 180 257 226 219 217 189 173 231 181 250 246 167 170 263 17 236 241 194 20 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.853</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">361</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.09 1.52 1.52 1.51 1.49 1.49 1.40 1.35 1.32 1.32 1.32 1.28 1.28 1.24 1.21 1.20 1.17 1.13 1.12 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:x P:z S P:x P:y P:y P:y S P:z P:y P:z P:z P:y P:z P:z P:x P:y P:x P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">104 90 50 102 81 106 273 33 246 84 172 266 80 269 194 98 85 100 159 239 222</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 C-1 H-1 C-1 C-1 C-1 N H-1 C-2 C-1 C-2 C-2 C-1 C-2 C-2 C-1 C-1 C-1 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.823</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">362</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">3.08 2.79 2.73 2.43 2.36 2.31 2.18 2.10 2.06 2.04 1.74 1.69 1.69 1.67 1.66 1.64 1.36 1.33 1.20 1.18 1.13 1.12 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">S P:z S S P:z P:z S P:x P:z P:z P:z S S P:z S P:z P:x P:z P:z P:z P:x S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">11 65 10 5 109 57 8 55 64 63 58 6 12 60 7 61 56 62 175 269 59 9 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">H-1 C-1 H-1 H-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 H-1 C-1 C-1 C-1 C-2 C-2 C-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.798</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">363</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">1.78 1.72 1.58 1.30 1.24 1.22 1.19 1.17 1.14 1.10 1.07 1.06 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:z P:z P:y P:y P:z P:z P:y P:y P:y P:y P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-7.381 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">273 274 223 186 94 92 226 193 222 188 165 163 269 182</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">N N C-2 C-2 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.794</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">364</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">5.51 5.38 3.87 3.76 2.86 2.26 1.46 1.40 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:z P:z P:z P:z P:z S P:z P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-7.381 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">273 274 94 92 108 3 107 103 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">N N C-1 C-1 C-1 H-1 C-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.776</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">365</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">4.34 3.99 3.78 3.66 3.55 3.53 3.48 3.39 1.96 1.36 1.33 1.30 1.21 1.21 1.21 1.14 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S P:x P:x P:x P:x P:x P:x P:x P:z P:z S S P:z S S P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">18 73 74 69 71 68 72 70 90 88 17 20 87 23 38 91 33</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 H-1 H-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">366</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">3.69 2.14 1.95 1.40 1.34 1.30 1.29 1.27 1.26 1.24 1.16 1.13 1.12 1.07 1.06 1.05 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:y P:y D:x2-y2 P:z S S P:y S P:z P:z P:z S P:y P:z P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -5.278 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.00 0.67 0.67 2.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">273 80 81 275 167 41 12 85 36 205 164 249 6 61 89 227 59 170</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">N C-1 C-1 Cu C-2 H-1 H-1 C-1 H-1 C-2 C-2 C-2 H-1 C-1 C-1 C-2 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.701</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">367</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">3.23 3.22 3.21 3.11 2.92 2.74 2.65 2.49 1.91 1.78 1.67 1.57 1.50 1.49 1.34 1.20 1.16 1.15 1.09 1.04 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y S P:y P:y P:y P:y P:y P:y P:z P:z S P:z P:z P:z P:z S P:z S P:z P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">59 41 60 62 61 64 65 63 167 274 50 94 106 193 273 11 239 10 108 260 58 263</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 N H-1 C-1 C-1 C-2 N H-1 C-2 H-1 C-1 C-2 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.683</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">368</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">3.49 3.22 2.85 2.16 2.16 2.07 1.74 1.71 1.65 1.53 1.46 1.35 1.34 1.22 1.20 1.10 1.09 1.09 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x D:x2-y2 P:x P:y P:x P:x S P:y P:y S S P:y P:x P:x P:x S P:x S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.278 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -11.559 -6.661 -7.381 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 2.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.67 1.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">104 275 274 89 100 102 12 59 88 9 40 86 74 94 68 41 279 36 273 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 Cu N C-1 C-1 C-1 H-1 C-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1 H-1 F H-1 N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">369</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">2.70 2.49 2.44 2.11 1.95 1.60 1.59 1.54 1.54 1.50 1.47 1.40 1.32 1.29 1.19 1.14 1.11 1.10 1.09 1.04 1.03 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:z P:z P:z P:z S P:z P:z S P:x P:z P:x P:x P:z P:z P:z P:z S P:z P:z P:y P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">88 90 86 89 87 36 190 186 34 74 193 68 82 91 197 176 202 5 199 231 84 183 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-1 C-1 C-1 C-1 C-1 H-1 C-2 C-2 H-1 C-1 C-2 C-1 C-1 C-1 C-2 C-2 C-2 H-1 C-2 C-2 C-1 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.633</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">370</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">1.68 1.49 1.48 1.47 1.46 1.46 1.45 1.43 1.43 1.40 1.34 1.31 1.31 1.24 1.14 1.09 1.07 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">259 268 255 246 211 185 270 271 269 172 257 165 182 261 143 170 256 184 260</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.630</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">371</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">2.10 1.80 1.75 1.74 1.52 1.51 1.49 1.26 1.14 1.11 1.11 1.07 1.04 1.03 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S P:z P:z P:z P:x P:y P:z S P:z P:x P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">17 20 25 22 87 70 91 105 74 69 40 90 68 72 75 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">H-1 H-1 H-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.557</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">372</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">4.16 4.13 3.69 3.50 2.28 2.14 1.90 1.87 1.84 1.80 1.76 1.52 1.39 1.32 1.32 1.25 1.21 1.19 1.19 1.16 1.09 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">S P:y P:y S P:y S P:x P:y P:z P:y S P:z P:y P:z P:z P:z P:x P:z P:x P:z P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">29 91 90 34 87 51 105 88 150 89 40 265 86 206 208 230 91 106 106 174 160 101 256</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">H-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 C-2 C-1 H-1 C-2 C-1 C-2 C-2 C-2 C-1 C-1 C-1 C-2 C-2 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">373</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">1.72 1.71 1.67 1.65 1.48 1.45 1.42 1.32 1.23 1.22 1.20 1.14 1.10 1.09 1.07 1.06 1.05 1.04 1.01 1.01 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">165 249 267 182 163 183 252 266 204 259 195 254 207 256 219 262 227 215 264 216 260 145</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">374</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">1.42 1.37 1.34 1.29 1.28 1.28 1.28 1.26 1.24 1.23 1.19 1.17 1.17 1.16 1.14 1.13 1.11 1.07 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S P:z P:z S P:z P:y S S S P:z P:z S P:z S S P:z P:z S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">6 108 70 19 214 60 7 2 20 72 103 17 217 16 11 107 68 10 69 181</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">H-1 C-1 C-1 H-1 C-2 C-1 H-1 H-1 H-1 C-1 C-1 H-1 C-2 H-1 H-1 C-1 C-1 H-1 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.523</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">375</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">3.75 2.65 2.60 2.60 2.04 1.94 1.90 1.82 1.60 1.55 1.47 1.30 1.28 1.25 1.24 1.23 1.15 1.10 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S P:y S P:y P:y P:z P:z P:z P:z P:z P:z P:y P:z P:z P:y P:z P:z S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">36 88 34 89 91 89 256 90 265 254 150 86 230 160 90 87 206 40 174 208</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">H-1 C-1 H-1 C-1 C-1 C-1 C-2 C-1 C-2 C-2 C-2 C-1 C-2 C-2 C-1 C-1 C-2 H-1 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.502</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">376</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">4.27 3.58 3.38 2.64 2.35 2.18 2.10 1.96 1.75 1.65 1.58 1.58 1.56 1.48 1.43 1.39 1.21 1.16 1.08 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S P:y P:y S P:y P:x P:x P:z P:x P:y P:z P:x P:z P:z S P:z D:x2-y2 P:y P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.278 -5.593 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 2.00 0.67 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">29 90 91 34 87 274 91 106 90 98 101 87 105 107 51 103 275 108 103 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">H-1 C-1 C-1 H-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 Cu C-1 C-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.479</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">377</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">8.18 7.71 7.52 6.98 6.26 5.69 4.73 4.71 4.44 4.01 3.16 2.26 1.96 1.60 1.38 1.36 1.35 1.31</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:x P:x P:x S S S P:x P:x S P:x P:z P:y P:y P:y P:z P:z S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">107 106 105 49 2 1 108 101 51 103 108 90 91 87 103 105 29 34</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-1 C-1 C-1 H-1 H-1 H-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.464</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">378</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">2.88 2.64 2.48 2.39 2.36 1.97 1.90 1.82 1.74 1.51 1.51 1.50 1.46 1.45 1.43 1.37 1.37 1.36 1.35 1.28 1.25 1.22 1.15 1.09 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:x P:z P:z S P:x P:x P:z S P:z S P:z P:z P:z P:z P:z P:z S P:z P:z P:x P:z P:z P:z S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">107 202 190 1 108 103 176 12 199 9 234 168 64 163 60 62 49 187 63 106 61 231 65 10 5 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 C-2 C-2 H-1 C-1 C-1 C-2 H-1 C-2 H-1 C-2 C-2 C-1 C-2 C-1 C-1 H-1 C-2 C-1 C-1 C-1 C-2 C-1 H-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.443</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">379</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">1.69 1.64 1.58 1.51 1.41 1.31 1.30 1.23 1.22 1.16 1.12 1.06 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">157 215 216 218 161 155 264 207 208 151 132 156 223 224</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.396</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">380</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">3.53 3.43 3.10 2.64 2.55 2.45 2.13 2.10 1.97 1.96 1.88 1.88 1.87 1.81 1.63 1.59 1.49 1.47 1.44 1.43 1.13 1.06 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:y P:y P:y P:x P:y P:x P:y P:x S S P:y P:y P:y S P:z S P:z P:z S P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">89 88 86 80 108 90 107 91 103 40 1 87 85 81 36 239 29 191 251 34 184 209 177 261</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 C-1 C-1 H-1 C-2 H-1 C-2 C-2 H-1 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.391</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">381</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">1.43 1.39 1.36 1.28 1.26 1.26 1.25 1.25 1.23 1.23 1.21 1.20 1.20 1.18 1.14 1.12 1.11 1.11 1.07 1.07 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">212 195 271 249 226 205 204 252 255 267 269 197 268 222 165 266 270 164 223 182 211 224</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">382</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">2.87 2.85 2.42 2.20 1.95 1.68 1.64 1.63 1.62 1.44 1.30 1.16 1.14 1.08 1.07 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">261 239 184 153 201 183 191 217 209 159 240 149 186 158 203 218 107</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">383</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">2.14 2.14 1.72 1.70 1.69 1.68 1.63 1.63 1.57 1.56 1.54 1.53 1.50 1.50 1.28 1.27 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">252 266 249 181 267 231 182 165 204 195 194 241 205 164 127 138 139</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.307</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">384</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">4.95 4.78 4.53 3.78 3.74 3.47 3.44 2.87 2.84 2.73 2.62 2.40 2.05 1.88 1.72 1.69 1.51 1.10 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:x P:x P:x P:x P:x P:x P:y S S P:y P:x P:y P:x S S S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">108 106 104 103 105 107 101 88 1 49 89 102 86 100 51 40 36 57 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.255</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">385</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">3.15 2.64 2.62 2.54 2.14 2.02 1.98 1.98 1.83 1.73 1.51 1.48 1.43 1.39 1.35 1.31 1.31 1.30 1.30 1.26 1.24 1.20 1.17 1.15 1.15 1.09 1.05 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z P:z P:z P:x P:x P:z S P:x P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">220 215 237 155 251 229 196 210 225 250 156 27 174 238 207 188 269 106 86 270 37 105 221 263 169 224 158 166 227</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-1 C-1 C-2 H-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.231</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">386</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">1.26 1.22 1.18 1.16 1.15 1.14 1.13 1.08 1.08 1.07 1.06 1.06 1.06 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">243 155 159 236 229 154 237 233 248 235 158 239 238 161 151</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.214</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">387</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">3.33 3.30 3.12 3.04 2.81 2.61 2.23 2.14 2.03 1.82 1.80 1.75 1.73 1.59 1.58 1.52 1.44 1.39 1.37 1.30 1.25 1.23 1.22 1.14 1.13 1.09 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:z S P:x P:z P:z P:z P:z S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">169 228 221 27 86 244 257 190 243 39 202 171 233 187 163 232 220 196 172 271 254 198 162 177 178 262 264 37</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 C-2 H-1 C-1 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.210</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">388</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="2">1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="2">1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="2">P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="2"
                               units="nonsi:electronvolt">-5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="2">0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="2">269 223</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="2">C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">389</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.92 5.45 4.62 4.04 3.49 2.48 2.44 2.17 2.06 1.89 1.84 1.80 1.55 1.54 1.49 1.45 1.41 1.38 1.38 1.38 1.27 1.21 1.12 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">248 148 149 162 236 151 152 161 243 228 154 235 158 27 174 213 86 265 229 240 181 157 247 258 217</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.105</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">390</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.06 3.99 2.95 2.39 1.71 1.67 1.48 1.42 1.41 1.33 1.32 1.25 1.24 1.17 1.15 1.15 1.13 1.10 1.10 1.05 1.05 1.04 1.03 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S P:x S S P:x P:z P:x P:z P:z P:z P:z P:z P:z P:z P:z P:y S P:z P:z S P:z S P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">27 86 37 39 88 178 89 215 201 149 156 155 202 198 237 101 28 213 256 38 166 44 210 172 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">H-1 C-1 H-1 H-1 C-1 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 H-1 C-2 C-2 H-1 C-2 H-1 C-2 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">391</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">2.61 2.52 2.39 2.33 2.32 2.20 2.11 2.04 1.99 1.93 1.80 1.79 1.76 1.74 1.66 1.66 1.62 1.54 1.42 1.40 1.39 1.36 1.27 1.14 1.12 1.11 1.09 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">165 227 201 191 203 263 160 44 182 246 258 190 223 188 167 219 166 195 267 245 200 240 197 101 230 204 217 192</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.035</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">392</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">6.82 5.41 4.29 2.96 2.93 2.33 2.32 2.31 2.29 2.25 2.25 2.21 1.68 1.66 1.63 1.35 1.32 1.30 1.29 1.26 1.25 1.15 1.12 1.12 1.11 1.07 1.05 1.02 1.01 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S P:x S S S S P:y P:x P:x S P:z P:x S S P:x S S P:x P:x P:x P:z S P:x P:y P:z P:z P:x P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">28 87 27 31 46 37 103 86 91 32 84 90 30 39 85 4 33 89 77 84 86 53 81 273 89 93 80 107 82 108 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">H-1 C-1 H-1 H-1 H-1 H-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 H-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1 H-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">393</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">4.23 3.84 3.83 2.91 2.87 2.66 2.36 2.12 1.98 1.92 1.86 1.67 1.66 1.65 1.63 1.44 1.26 1.11 1.11 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S S P:z P:y P:z P:x P:x S S P:z P:z S P:z P:z S P:z S P:z P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">44 28 86 101 87 87 90 32 52 89 88 48 91 83 31 90 27 166 106 37</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">H-1 H-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 H-1 C-2 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.966</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">394</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">12.17 10.34 5.32 5.11 4.58 3.49 3.17 2.49 2.27 1.77 1.67 1.66 1.54 1.47 1.44 1.34 1.33 1.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S P:y S P:y S S P:y P:x P:y S P:y P:x P:y P:y S P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">46 103 53 107 4 28 108 87 102 32 98 90 104 99 31 101 44 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">H-1 C-1 H-1 C-1 H-1 H-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.903</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">395</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">4.66 4.33 3.57 3.17 3.09 3.04 2.83 2.53 2.30 2.16 1.98 1.95 1.73 1.59 1.59 1.45 1.38 1.36 1.33 1.32 1.29 1.28 1.24 1.15 1.15 1.15 1.09 1.08 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">166 213 220 152 264 169 200 244 208 229 238 216 161 151 170 225 235 258 86 149 192 230 157 206 87 221 251 148 203</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.869</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">396</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">6.87 3.92 3.56 3.47 3.29 2.65 2.49 2.16 2.06 1.64 1.42 1.38 1.36 1.32 1.20 1.14 1.10 1.10 1.08 1.06 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S P:z S P:y P:z P:z P:z P:z P:z P:z P:z P:y P:z P:y P:z S P:z P:z P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-6.661 -6.661 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -7.381 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">44 48 101 52 101 274 105 84 82 92 106 87 106 94 103 86 46 83 188 167 273 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">H-1 H-1 C-1 H-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-2 C-2 N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">397</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">2.82 2.81 2.80 2.77 2.66 2.36 2.31 2.25 2.16 2.12 2.04 1.99 1.95 1.82 1.81 1.80 1.69 1.60 1.53 1.52 1.49 1.46 1.44 1.43 1.42 1.34 1.19 1.17 1.15 1.13 1.11 1.09 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">179 177 199 210 174 214 253 241 164 224 246 162 194 176 202 217 187 255 243 251 236 200 205 148 242 189 223 247 172 166 203 248 211</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.782</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">398</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">2.95 2.83 2.81 2.60 2.53 2.51 2.28 2.10 1.93 1.87 1.68 1.61 1.51 1.49 1.47 1.43 1.41 1.37 1.36 1.33 1.27 1.25 1.24 1.17 1.09 1.05 1.05 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">221 262 161 259 228 256 207 98 101 99 215 103 170 209 149 186 97 105 232 271 184 158 254 47 148 175 198 156 213</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-1 C-1 C-2 C-1 C-2 C-2 C-2 C-2 C-1 C-1 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.750</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">399</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">5.80 5.60 5.07 4.65 3.67 3.64 3.55 3.41 2.62 2.55 2.50 2.47 2.38 2.16 2.04 2.03 1.99 1.72 1.68 1.62 1.54 1.52 1.51 1.46 1.42 1.33 1.26 1.20 1.13 1.11 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">168 205 195 204 211 197 180 222 212 231 189 271 247 172 214 190 269 164 266 226 183 270 176 234 181 252 163 187 194 268 223 242</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">400</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">4.30 3.59 3.34 2.96 2.83 2.73 2.40 2.29 1.67 1.63 1.60 1.58 1.37 1.21 1.21 1.17 1.15 1.09 1.07 1.06 1.04 1.04 1.03 1.03 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z S P:z P:z P:z P:z P:z S P:z P:z S P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">101 99 98 103 106 97 268 105 212 107 50 255 43 191 94 82 104 241 54 227 267 45 84 92 204 164</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-1 C-2 C-1 H-1 C-2 H-1 C-2 C-1 C-1 C-1 C-2 H-1 C-2 C-2 H-1 C-1 C-1 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.640</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">401</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">3.64 3.31 3.26 3.26 2.95 2.91 2.75 2.68 2.46 2.14 2.10 2.03 1.94 1.92 1.71 1.67 1.62 1.59 1.56 1.48 1.47 1.40 1.32 1.30 1.23 1.21 1.20 1.19 1.19 1.18 1.14 1.10 1.09 1.07 1.07 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">203 248 209 264 184 244 201 250 186 260 221 198 206 183 181 163 239 162 178 217 151 210 192 231 193 176 253 166 194 207 267 254 153 155 247 150</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">402</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">3.39 3.05 2.93 2.76 2.74 2.70 2.43 2.36 2.27 2.20 2.10 2.03 1.88 1.85 1.71 1.68 1.67 1.64 1.64 1.58 1.54 1.52 1.42 1.37 1.37 1.35 1.34 1.32 1.27 1.26 1.24 1.22 1.19 1.11 1.10 1.09 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">243 266 165 226 238 213 249 187 208 242 237 200 202 223 178 233 265 206 172 175 260 241 154 218 169 262 158 162 199 185 197 184 198 195 261 258 216</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.488</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">403</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">3.61 3.59 2.81 2.75 2.53 2.52 2.23 2.09 2.08 2.07 2.02 2.00 1.98 1.98 1.96 1.95 1.89 1.75 1.70 1.68 1.67 1.65 1.63 1.61 1.55 1.46 1.44 1.44 1.40 1.39 1.26 1.25 1.14 1.09 1.05 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">269 222 157 193 250 234 164 252 219 241 210 199 196 154 185 211 267 255 235 152 227 182 187 224 263 254 204 260 174 216 191 156 207 264 202 257 245</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.454</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">404</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">10.88 10.30 9.96 8.44 4.22 4.21 4.12 4.09 2.41 2.29 1.96 1.92 1.86 1.45 1.39 1.37 1.22</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:y P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">77 74 71 68 70 78 72 76 83 84 82 68 74 79 71 77 75</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.397</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">405</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">8.22 7.33 6.30 6.19 3.28 3.27 3.12 3.04 2.78 2.68 2.50 2.26 1.64 1.23 1.23 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:z P:x P:x P:z P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">65 60 109 59 97 63 64 59 55 56 109 99 98 171 58 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.380</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">406</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">3.86 2.10 2.07 2.06 1.99 1.93 1.80 1.78 1.72 1.70 1.65 1.59 1.57 1.56 1.48 1.48 1.39 1.38 1.37 1.29 1.23 1.17 1.17 1.16 1.12 1.12 1.09 1.08 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z P:x P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z P:x P:z P:x P:z P:z P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">171 65 259 216 151 60 162 249 194 179 219 238 201 109 200 59 156 263 208 203 163 64 254 244 267 196 253 270 181 197</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-1 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.361</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">407</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">3.55 2.99 2.97 2.84 2.83 2.38 2.30 2.29 2.29 2.20 1.97 1.97 1.85 1.82 1.77 1.72 1.64 1.60 1.60 1.52 1.50 1.45 1.42 1.39 1.38 1.36 1.35 1.33 1.28 1.27 1.25 1.20 1.15 1.14 1.11 1.08 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">270 226 173 196 214 255 195 180 266 158 204 222 172 218 265 233 245 160 249 171 165 181 267 223 207 231 161 268 252 215 237 246 150 199 189 148 183</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">408</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">5.36 4.21 4.00 2.93 2.33 2.22 2.20 2.10 2.09 2.05 2.03 2.03 2.00 1.95 1.95 1.89 1.85 1.81 1.80 1.80 1.62 1.59 1.33 1.26 1.16 1.09 1.09 1.07 1.04 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">201 182 252 192 257 263 217 261 194 167 157 165 175 267 189 203 239 185 235 227 188 154 271 250 176 266 179 224 209 223 236</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.153</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">409</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">3.00 2.94 2.51 2.44 2.31 2.30 2.20 2.08 2.06 2.02 2.02 1.93 1.83 1.81 1.80 1.79 1.79 1.69 1.66 1.61 1.60 1.53 1.53 1.47 1.46 1.43 1.38 1.33 1.32 1.31 1.26 1.24 1.23 1.18 1.17 1.16 1.13 1.12 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">170 207 197 214 255 150 152 212 158 153 215 233 155 172 230 161 237 186 193 236 254 198 178 220 270 257 181 189 174 235 218 171 224 240 159 148 241 163 227 265 243</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.096</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">410</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">3.65 2.95 2.84 2.77 2.70 2.68 2.60 2.41 2.31 2.28 2.17 2.10 1.92 1.70 1.68 1.65 1.63 1.58 1.48 1.46 1.43 1.42 1.41 1.41 1.34 1.21 1.20 1.20 1.20 1.17 1.16 1.14 1.12 1.09 1.08 1.07 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">191 149 194 270 217 179 262 208 175 203 200 169 229 151 180 248 246 228 236 199 269 173 271 244 155 221 212 235 231 160 223 224 156 219 251 148 152</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.999</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">411</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">4.12 3.61 3.29 3.22 3.21 3.15 3.04 2.98 2.97 2.97 2.97 2.90 2.86 2.80 2.70 2.44 2.26 2.03 1.95 1.92 1.70 1.69 1.67 1.66 1.65 1.61 1.55 1.51 1.35 1.35 1.30 1.30 1.13 1.08 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">220 178 179 216 151 156 253 190 210 174 229 176 264 157 154 232 202 223 192 249 196 225 171 187 234 267 199 250 165 266 268 170 241 222 233 271</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.968</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">412</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">10.51 4.90 3.82 3.10 1.97 1.97 1.92 1.86 1.81 1.78 1.75 1.74 1.71 1.70 1.67 1.66 1.65 1.64 1.63 1.60 1.52 1.42 1.39 1.37 1.32 1.20 1.18 1.14 1.13 1.09 1.08 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">259 201 171 262 205 254 252 182 266 193 260 172 209 239 190 165 219 184 175 206 271 241 179 149 212 261 200 257 196 208 226 188</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.907</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">413</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">5.18 4.29 3.27 3.26 2.84 2.81 2.60 2.53 2.48 2.37 2.33 2.23 1.95 1.86 1.75 1.65 1.62 1.54 1.53 1.44 1.38 1.37 1.37 1.26 1.26 1.21 1.19 1.17 1.15 1.14 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">223 192 187 250 170 176 202 270 190 222 199 196 254 249 211 234 154 210 157 264 243 242 258 267 253 232 220 238 178 173 155 162</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.886</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">414</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">19.78 19.56 19.22 19.21 2.21 2.17 1.79 1.69 1.20 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">P:y P:y P:y P:y P:z P:z P:z P:z P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">78 79 75 76 75 76 79 78 75 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.855</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">415</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">3.39 3.33 3.25 2.85 2.67 2.39 2.33 2.18 2.13 2.08 2.07 1.99 1.98 1.84 1.75 1.75 1.66 1.63 1.62 1.60 1.56 1.55 1.54 1.40 1.40 1.36 1.35 1.31 1.30 1.28 1.13 1.10 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:y P:z P:y P:y P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">184 260 152 207 226 169 243 165 203 206 263 224 209 164 238 73 158 185 70 257 72 69 156 255 179 269 267 244 216 248 266 253 235</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-1 C-2 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.839</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">416</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">3.51 3.33 3.06 3.04 3.00 2.75 2.72 2.70 2.54 2.35 2.32 2.31 2.14 1.97 1.84 1.60 1.58 1.55 1.53 1.49 1.44 1.42 1.32 1.29 1.27 1.22 1.22 1.21 1.16 1.15 1.14 1.13 1.07 1.07 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">P:z P:z P:z P:z P:z P:z P:z P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">182 205 246 191 252 222 266 62 63 61 64 162 263 185 250 262 165 258 198 186 211 149 164 184 209 218 206 177 240 176 247 217 233 200 166</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-1 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">417</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">9.84 9.51 8.97 8.82 8.32 8.22 8.08 7.76 2.90 2.76 2.22 2.14 1.33 1.29 1.24 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">73 70 69 72 56 58 57 55 57 55 58 56 73 72 69 70</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.789</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">418</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">8.41 8.26 8.18 8.16 8.03 7.64 7.52 7.33 2.82 2.73 2.19 2.17 1.19 1.08 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:x P:y P:x P:x P:y P:x P:y P:y P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">56 73 58 57 70 55 69 72 57 55 56 58 72 73 69</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.741</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">419</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">17.91 17.04 16.55 16.36 1.28 1.16 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">P:x P:x P:x P:x P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">62 63 64 61 252 249 182</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">C-1 C-1 C-1 C-1 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.702</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">420</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">4.72 3.80 3.05 3.02 2.81 2.79 2.78 2.77 2.13 2.04 1.91 1.78 1.74 1.69 1.58 1.49 1.39 1.37 1.33 1.23 1.23 1.12 1.09 1.08 1.05 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:z P:z P:z P:z P:z P:z P:z D:xz P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">221 203 228 196 161 248 258 215 275 158 256 206 201 220 229 148 157 225 208 170 216 230 254 264 233 238 166</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 Cu C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.686</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">421</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">28.68 8.88 6.90 6.14 5.94 3.10 2.76 2.30 2.21 1.98 1.94 1.49 1.28 1.27</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">D:xz D:z2 P:z D:yz D:x2-y2 P:z P:z P:z P:z P:y D:xy P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-5.278 -5.278 -5.593 -5.278 -5.278 -5.593 -7.381 -5.593 -7.381 -5.593 -5.278 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 0.67 2.00 2.00 0.67 1.00 0.67 1.00 0.67 2.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">275 275 93 275 275 94 273 66 274 83 275 80 68 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">Cu Cu C-1 Cu Cu C-1 N C-1 N C-1 Cu C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.614</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">422</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">11.28 9.81 8.28 8.22 7.61 3.61 3.15 2.94 2.57 2.40 2.14 1.65 1.64 1.47 1.28 1.27 1.23 1.23 1.20 1.20 1.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:xz P:x P:x P:x P:x D:x2-y2 P:x D:xy P:x P:x P:x P:x P:y P:x P:y P:y P:x P:x P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 0.67 0.67 0.67 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">275 97 65 60 104 275 61 275 64 99 98 62 83 100 71 68 102 63 80 58 66</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Cu C-1 C-1 C-1 C-1 Cu C-1 Cu C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.567</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">423</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">5.23 4.94 3.38 3.05 2.78 2.50 2.43 2.16 2.04 2.02 1.85 1.81 1.78 1.78 1.73 1.70 1.69 1.66 1.55 1.44 1.40 1.39 1.35 1.30 1.30 1.24 1.22 1.17 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z D:z2 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:y P:y P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">244 275 169 240 166 256 162 262 176 236 218 159 68 167 71 83 228 174 198 220 213 200 80 188 260 268 243 235 221 237</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 Cu C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.555</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">424</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">11.69 5.22 5.01 4.78 3.74 2.56 2.09 2.09 2.08 1.99 1.83 1.74 1.62 1.42 1.29 1.25 1.14 1.04 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">D:z2 P:y P:y P:y P:y P:y P:x P:x P:x P:y P:z P:x D:xy P:y P:y P:y P:z P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">275 71 68 83 80 84 65 97 60 69 244 104 275 72 79 73 169 82 77 75</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">Cu C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-1 Cu C-1 C-1 C-1 C-2 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">425</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">7.10 6.01 5.97 5.05 4.74 4.20 3.97 3.71 3.35 3.21 2.96 2.82 2.79 2.44 2.43 2.35 2.26 2.00 1.98 1.94 1.75 1.38 1.25 1.22 1.13 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">148 166 149 152 264 213 151 248 158 215 161 203 243 162 220 208 237 154 155 156 157 200 229 228 232 218</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.422</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">426</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">15.29 15.21 13.43 12.21 10.93 2.95 2.94 2.74 2.66 1.81 1.38 1.16 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:y P:y D:yz P:y P:y P:z D:xz P:z P:z P:z D:z2 D:x2-y2 P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 0.67 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">85 81 275 82 84 85 275 81 84 82 275 275 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 C-1 Cu C-1 C-1 C-1 Cu C-1 C-1 C-1 Cu Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.394</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">427</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">51.94 9.03 4.83 4.09 4.03 2.98 2.80 2.76 2.04 1.54 1.45</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">D:yz D:xz D:x2-y2 P:y P:y P:y P:y P:z D:z2 D:xy P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 2.00 0.67 0.67 0.67 0.67 0.67 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">275 275 275 85 81 84 82 92 275 275 94</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">Cu Cu Cu C-1 C-1 C-1 C-1 C-1 Cu Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.363</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">428</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">8.43 7.44 4.62 4.20 3.81 3.45 3.31 3.14 3.13 3.12 2.91 2.82 2.37 2.31 2.26 2.09 2.00 1.96 1.96 1.67 1.35 1.34 1.14 1.11 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">217 227 181 219 231 247 195 214 205 194 255 202 270 234 267 165 189 163 173 268 177 174 213 178 241</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.344</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">429</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">5.75 5.75 4.87 3.83 3.74 3.30 3.17 2.98 2.56 2.51 2.50 2.50 2.39 2.33 2.32 2.15 1.79 1.71 1.63 1.61 1.56 1.35 1.30 1.26 1.24 1.22 1.14 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">219 202 204 199 271 182 223 241 183 269 231 242 211 164 249 187 245 181 227 180 174 168 177 178 213 214 246 193 186</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">430</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">51.49 8.68 6.22 5.22 4.61 1.14 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">D:z2 D:xz D:xy S D:yz P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-5.278 -5.278 -5.278 -4.834 -5.278 -7.381 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 1.00 2.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">275 275 275 275 275 274 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">Cu Cu Cu Cu Cu N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.256</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">431</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">5.12 4.13 3.68 3.43 3.30 3.15 3.03 2.83 2.71 2.44 2.30 2.27 2.16 1.92 1.76 1.75 1.69 1.63 1.61 1.59 1.48 1.48 1.41 1.41 1.39 1.36 1.34 1.34 1.26 1.24 1.17 1.15 1.14 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">251 238 153 210 150 207 259 229 161 225 232 158 257 151 160 174 169 201 239 192 236 216 179 152 148 209 159 243 260 170 188 240 265 213</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.233</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">432</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">21.40 20.01 16.69 14.76 1.46 1.12 1.05 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:x P:x P:x P:x P:x P:z D:xz D:yz P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">0.67 0.67 0.67 0.67 0.67 0.67 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">102 100 98 99 108 102 275 275 106</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">C-1 C-1 C-1 C-1 C-1 C-1 Cu Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.191</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">433</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">65.65 5.48 2.93 1.88 1.74 1.61 1.55 1.44 1.10 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">D:xy D:yz D:xz P:y P:y P:x P:y P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-5.278 -5.278 -5.278 -5.593 -5.593 -0.001 -5.593 -5.593 -18.911 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">2.00 2.00 2.00 0.67 0.67 0.00 0.67 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">275 275 275 71 77 275 68 74 272 66</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">Cu Cu Cu C-1 C-1 Cu C-1 C-1 N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">434</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">6.32 4.86 4.71 4.30 3.94 3.83 3.80 3.49 3.14 2.98 2.83 2.22 2.18 2.12 2.00 1.69 1.42 1.39 1.37 1.33 1.30 1.21 1.19 1.12 1.11 1.09 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">263 188 178 185 184 175 170 250 261 224 176 168 262 244 187 172 167 173 256 239 195 225 268 198 257 222 193</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.958</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">435</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">8.85 4.70 4.59 4.06 3.86 3.51 3.38 3.28 3.06 2.82 2.76 2.39 2.10 1.97 1.84 1.74 1.70 1.65 1.64 1.44 1.38 1.28 1.26 1.24 1.21 1.21 1.20 1.20 1.09 1.06 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">D:x2-y2 P:x P:x P:x D:xy P:y P:y D:xz P:y P:x P:x P:y P:x P:x P:x P:y P:x P:y P:x P:x P:x P:y P:z P:x P:z P:x P:y P:y P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.278 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">2.00 0.67 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">275 59 109 65 275 74 77 275 83 60 97 71 61 100 62 80 102 68 104 57 58 81 59 56 109 55 69 79 76 85 73 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">Cu C-1 C-1 C-1 Cu C-1 C-1 Cu C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.891</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">436</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">3.74 3.14 2.99 2.82 2.78 2.71 2.54 2.46 2.32 2.29 2.14 2.00 1.85 1.80 1.78 1.76 1.75 1.74 1.63 1.62 1.60 1.57 1.56 1.52 1.45 1.40 1.38 1.37 1.34 1.32 1.28 1.28 1.26 1.25 1.23 1.22 1.13 1.12 1.10 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">230 239 160 174 213 169 184 209 235 258 260 215 156 206 200 254 210 237 167 248 178 149 256 195 220 189 168 263 218 204 214 162 232 199 196 253 154 224 150 180 234</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.782</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">437</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">5.92 5.25 4.26 4.21 3.85 3.74 3.53 3.07 3.06 2.40 2.24 1.85 1.84 1.79 1.60 1.56 1.55 1.44 1.43 1.43 1.36 1.33 1.32 1.26 1.22 1.18 1.13 1.08 1.07 1.06 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:x P:y P:y P:x P:y P:x D:xz P:y P:x P:x P:x D:yz P:y S P:x P:y P:y P:y P:y D:xy P:y P:x P:x P:x P:y P:x P:x P:z P:y P:z P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -4.834 -5.593 -7.381 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 2.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">97 83 80 104 74 59 275 77 109 100 65 275 71 275 102 273 78 76 85 275 81 56 60 61 82 55 62 93 68 59 99 69</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-1 C-1 C-1 C-1 C-1 C-1 Cu C-1 C-1 C-1 C-1 Cu C-1 Cu C-1 N C-1 C-1 C-1 Cu C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.536</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">438</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">4.59 4.47 4.35 3.93 3.67 3.67 2.72 2.67 2.62 2.28 2.02 1.96 1.85 1.79 1.79 1.62 1.61 1.56 1.47 1.43 1.39 1.32 1.30 1.30 1.22 1.17 1.14 1.08 1.08 1.03 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">234 180 245 197 173 212 214 199 193 187 163 183 186 269 177 266 230 270 204 252 195 217 268 253 176 160 202 170 271 227 256 189</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.489</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">439</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">22.63 18.39 15.04 6.13 4.67 3.22 1.77 1.32 1.22 1.15 1.06 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:z P:z P:z D:xz D:z2 D:yz D:xy P:x P:z P:z P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -7.381 -7.381 -5.278 -5.278 -5.278 -5.278 -5.593 -5.593 -0.001 -7.381 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 1.00 1.00 2.00 2.00 2.00 2.00 0.67 0.67 0.00 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">93 274 273 275 275 275 275 93 66 275 274 82 83</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 N N Cu Cu Cu Cu C-1 C-1 Cu N C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.064</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">440</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">4.54 4.03 3.28 3.22 2.94 2.72 2.69 2.44 2.31 2.21 2.14 2.14 1.99 1.92 1.81 1.76 1.72 1.71 1.65 1.62 1.61 1.56 1.51 1.49 1.45 1.45 1.35 1.34 1.30 1.26 1.25 1.23 1.22 1.14 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">230 242 200 209 234 178 168 247 233 225 261 180 240 254 224 265 184 157 153 263 210 236 159 221 244 257 154 150 166 167 179 160 162 155 189</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-4.839</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">441</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">34.57 7.18 5.02 4.42 3.58 3.47 2.50 2.42 2.33 2.22 2.18 2.00 1.90 1.62 1.55 1.33 1.21 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">D:x2-y2 P:y P:x P:y P:x P:y D:xz P:x P:y P:x S S P:x P:y P:y D:yz S D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.278 -7.381 -7.381 -0.001 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -4.834 -18.911 -5.593 -5.593 -5.593 -5.278 -18.911 11.694</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">2.00 1.00 1.00 0.00 0.67 0.67 2.00 0.67 0.67 0.67 1.00 2.00 0.67 0.67 0.67 2.00 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">275 273 274 275 104 66 275 98 80 99 275 273 97 84 82 275 274 275</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Cu N N Cu C-1 C-1 Cu C-1 C-1 C-1 Cu N C-1 C-1 C-1 Cu N Cu</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-4.830</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">442</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">7.97 7.17 6.17 5.85 5.21 3.83 3.76 3.19 2.47 1.72 1.66 1.66 1.63 1.58 1.54 1.38 1.32 1.29 1.29 1.15 1.06 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">189 247 168 242 245 173 180 234 186 187 249 230 222 193 226 200 267 209 167 163 196 227 177</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-4.422</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">443</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">8.89 7.52 6.36 5.96 5.63 3.88 3.50 3.05 2.69 2.15 1.90 1.87 1.75 1.72 1.54 1.45 1.37 1.23 1.22 1.10 1.10 1.09 1.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">189 247 168 245 242 173 180 186 234 222 249 187 226 193 167 267 230 204 200 227 196 209 163 177</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-4.182</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">444</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">4.77 3.85 3.51 3.44 3.43 2.68 2.58 2.37 2.21 2.16 2.12 2.09 2.06 1.96 1.86 1.82 1.79 1.79 1.78 1.74 1.73 1.60 1.58 1.55 1.55 1.50 1.49 1.42 1.39 1.34 1.32 1.23 1.22 1.19 1.18 1.17 1.12 1.07 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">230 200 178 242 209 168 233 225 157 254 153 234 261 265 247 166 240 159 224 155 236 184 257 263 221 244 210 179 148 180 216 167 162 248 154 237 150 232 173</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.677</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">445</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">4.90 4.84 4.76 4.63 3.79 3.78 2.33 2.28 2.21 2.21 2.17 2.16 2.14 2.14 2.07 1.95 1.84 1.77 1.72 1.72 1.65 1.61 1.45 1.36 1.30 1.23 1.17 1.17 1.15 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">234 180 197 212 173 245 177 193 214 186 187 199 271 268 270 183 163 269 242 252 266 247 253 230 202 204 219 217 195 227</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.353</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">446</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">4.20 3.87 3.36 2.89 2.61 2.56 2.34 2.28 2.27 2.25 2.21 2.18 2.17 2.16 2.15 2.09 1.95 1.94 1.77 1.76 1.75 1.74 1.69 1.67 1.66 1.65 1.63 1.53 1.49 1.49 1.34 1.19 1.11 1.09 1.05 1.05 1.05 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">178 230 160 256 235 169 220 215 149 209 154 213 239 200 174 237 232 258 210 156 175 254 260 206 212 150 253 173 224 195 168 180 167 251 162 218 197 204</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">447</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">5.87 5.17 4.75 4.66 4.58 3.73 3.21 2.57 2.53 2.46 2.21 2.09 2.05 1.93 1.73 1.67 1.59 1.53 1.45 1.41 1.36 1.30 1.23 1.22 1.20 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">263 184 250 178 261 188 175 185 244 239 176 225 170 262 167 258 173 257 159 187 153 150 248 224 198 193</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.082</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">448</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">6.87 4.87 2.90 2.88 2.65 2.38 2.28 2.24 2.16 2.05 2.00 2.00 1.94 1.84 1.82 1.73 1.70 1.57 1.53 1.50 1.45 1.38 1.38 1.37 1.36 1.29 1.28 1.26 1.20 1.20 1.17 1.16 1.14 1.12 1.09 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">251 238 153 257 150 229 179 207 210 232 151 161 255 259 225 177 243 169 159 160 240 175 239 205 256 226 158 188 198 260 201 176 265 266 148 189</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-3.011</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">449</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">19.41 18.69 17.33 15.20 2.61 2.55 1.51 1.35 1.09 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">P:z P:z P:z P:z P:z P:z D:yz P:x D:xz P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -5.278 -5.593 -5.278 -11.559</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">0.67 0.67 1.00 1.00 0.67 0.67 2.00 0.67 2.00 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">92 94 273 274 96 95 275 92 275 277</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">C-1 C-1 N N C-1 C-1 Cu C-1 Cu F</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.916</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">450</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">4.86 4.68 4.43 3.97 3.56 3.49 3.40 3.33 3.24 3.10 3.09 3.08 2.96 2.77 2.60 2.46 2.35 2.33 2.27 2.10 1.79 1.70 1.29 1.29 1.27 1.24 1.23 1.21 1.18 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">223 269 192 270 211 181 170 202 224 231 219 255 227 194 241 217 188 185 254 263 164 191 258 204 205 249 190 221 228 184</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.874</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">451</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="46">4.52 4.25 3.28 3.15 2.90 2.75 2.37 2.16 2.12 2.11 1.97 1.95 1.82 1.77 1.60 1.55 1.51 1.47 1.44 1.39 1.37 1.34 1.34 1.33 1.32 1.29 1.29 1.27 1.26 1.23 1.18 1.18 1.15 1.14 1.13 1.12 1.11 1.10 1.09 1.08 1.08 1.08 1.05 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="46">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="46">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="46"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="46">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="46">195 204 199 214 268 271 177 187 193 174 148 237 158 186 165 202 232 217 255 164 163 205 180 211 183 182 210 173 225 168 236 234 242 189 171 223 178 170 245 230 224 152 247 196 233 207</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="46">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.810</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">452</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">6.62 6.29 6.03 5.44 5.30 4.49 4.05 4.02 3.50 2.92 2.17 2.01 1.78 1.69 1.66 1.63 1.59 1.47 1.43 1.41 1.36 1.35 1.24 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">221 220 229 262 228 235 169 244 162 236 240 243 158 166 233 154 258 264 176 238 211 213 164 202</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.769</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">453</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">9.38 6.93 6.07 5.76 4.46 3.95 3.80 3.51 3.00 2.71 2.70 2.67 2.54 2.24 2.20 1.97 1.66 1.49 1.47 1.46 1.27 1.25 1.21 1.17 1.06 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">248 156 151 158 152 149 159 162 213 237 228 243 148 264 155 196 256 167 166 171 160 244 221 239 157 246 261</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.742</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">454</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">5.75 5.71 4.23 3.33 3.31 3.24 2.81 2.78 2.72 2.57 2.07 2.02 1.88 1.76 1.74 1.73 1.73 1.69 1.67 1.61 1.47 1.46 1.42 1.40 1.34 1.25 1.22 1.18 1.18 1.13 1.04 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">155 161 243 196 152 148 215 213 216 154 236 179 238 251 171 149 258 259 232 160 167 228 235 233 261 192 257 153 256 250 239 240 253</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.690</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">455</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">5.40 4.67 3.64 3.60 3.24 2.89 2.84 2.58 2.37 2.25 2.23 2.21 2.17 2.07 2.05 1.99 1.95 1.87 1.54 1.51 1.46 1.38 1.37 1.34 1.33 1.25 1.24 1.21 1.20 1.20 1.19 1.14 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">157 264 151 257 250 215 148 206 198 260 256 203 244 192 164 166 178 176 149 238 154 252 246 210 237 235 229 161 184 201 211 268 180</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.582</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">456</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">5.25 3.80 3.73 3.40 3.26 3.09 2.65 2.44 2.27 2.26 2.11 2.10 2.06 2.05 1.98 1.93 1.93 1.88 1.85 1.81 1.72 1.68 1.63 1.50 1.46 1.41 1.38 1.24 1.17 1.10 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">166 218 174 213 208 258 200 226 207 216 203 254 238 233 195 165 221 161 253 201 217 267 243 227 185 179 162 237 247 190 173 229</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.492</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">457</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">9.58 9.26 6.81 4.76 3.97 3.25 3.20 3.09 3.06 2.45 2.44 2.32 2.26 2.13 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">77 74 71 68 83 79 69 73 75 76 78 85 81 80 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.465</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">458</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">6.74 4.85 4.57 4.30 3.67 3.50 2.88 2.81 2.72 2.66 2.54 2.52 2.46 2.20 1.70 1.66 1.63 1.51 1.47 1.45 1.36 1.20 1.16 1.11 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">182 252 205 266 263 219 165 171 184 227 185 191 206 209 260 240 246 250 159 164 245 211 172 258 157 233</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">459</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">3.87 3.65 3.17 2.87 2.74 2.73 2.64 2.53 2.21 2.17 2.13 2.05 2.05 1.99 1.79 1.79 1.75 1.59 1.52 1.48 1.45 1.44 1.42 1.30 1.16 1.13 1.11 1.10 1.10 1.08 1.08 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">190 226 267 222 271 249 229 203 208 172 268 176 241 215 216 191 161 156 169 175 179 262 248 165 153 151 244 195 194 166 230 202</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.393</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">460</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">8.94 8.74 8.74 6.23 4.60 4.27 3.86 2.96 2.91 2.76 2.59 2.40 2.37 2.16 2.12 1.74 1.74 1.34 1.31 1.26 1.24 1.18 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:z P:z P:x P:y P:z P:y P:x P:y P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">109 59 65 60 97 61 62 100 57 102 58 104 56 109 59 57 55 77 58 109 64 74 56 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.345</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">461</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">6.97 4.64 4.08 3.26 3.11 3.08 2.85 2.70 2.67 2.51 2.47 1.99 1.83 1.80 1.73 1.69 1.57 1.56 1.56 1.46 1.42 1.38 1.34 1.28 1.26 1.24 1.19 1.19 1.14 1.14 1.09 1.08 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">259 207 201 223 254 152 206 150 260 209 220 192 239 219 193 203 182 212 202 262 184 153 174 199 236 270 185 216 242 249 210 187 257 162</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.302</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">462</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">3.95 2.98 2.92 2.88 2.75 2.50 2.46 2.27 2.27 2.13 2.11 2.01 1.93 1.90 1.86 1.86 1.84 1.84 1.82 1.80 1.77 1.76 1.71 1.60 1.56 1.55 1.48 1.47 1.39 1.35 1.34 1.30 1.27 1.26 1.23 1.17 1.14 1.11 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">170 224 251 197 227 269 181 260 210 214 236 217 155 247 196 265 264 177 160 184 192 157 176 234 250 228 163 202 268 166 201 172 149 223 171 194 154 218 152</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">463</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="42">3.82 3.71 3.34 2.98 2.98 2.51 2.45 2.44 2.34 2.29 2.07 2.06 2.02 1.98 1.95 1.89 1.89 1.83 1.68 1.67 1.67 1.59 1.58 1.53 1.47 1.42 1.42 1.28 1.28 1.27 1.26 1.24 1.23 1.23 1.17 1.12 1.11 1.08 1.08 1.06 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="42">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="42">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="42">174 199 212 168 165 179 249 150 266 202 257 207 193 197 164 153 235 187 189 223 267 211 171 170 215 264 262 246 154 230 255 218 210 232 186 234 220 196 159 240 216 214</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="42">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.101</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">464</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">4.48 3.43 3.38 3.36 3.10 2.96 2.78 2.65 2.50 2.44 2.28 2.17 1.99 1.78 1.72 1.72 1.71 1.64 1.56 1.45 1.43 1.29 1.26 1.25 1.25 1.24 1.22 1.20 1.19 1.18 1.13 1.13 1.11 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">216 208 253 151 154 156 200 267 192 238 270 249 262 271 233 171 241 268 174 228 169 179 203 266 244 177 157 225 265 165 149 187 170 194 180</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.999</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">465</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">6.96 4.77 4.64 3.51 3.27 3.18 2.83 2.75 2.63 2.30 2.13 2.11 2.10 2.08 2.04 1.97 1.95 1.78 1.71 1.69 1.69 1.45 1.40 1.36 1.33 1.31 1.30 1.27 1.25 1.19 1.18 1.08 1.07 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">252 182 176 217 180 267 173 179 187 214 194 270 192 261 222 175 201 188 164 189 239 250 167 249 206 271 256 212 185 204 209 154 218 257 263</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.970</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">466</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">4.59 3.42 3.29 3.21 2.80 2.76 2.75 2.70 2.65 2.63 2.57 2.08 2.00 1.94 1.93 1.93 1.86 1.71 1.70 1.69 1.68 1.64 1.61 1.52 1.50 1.40 1.39 1.34 1.31 1.25 1.23 1.21 1.15 1.15 1.10 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">196 171 173 197 255 181 214 172 212 163 270 183 158 256 218 259 215 226 227 245 223 265 167 207 230 160 222 161 246 204 188 239 231 199 150 241</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.878</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">467</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">6.82 6.08 5.10 4.67 4.55 3.98 3.80 3.57 3.45 3.25 2.98 2.88 2.83 2.82 2.72 2.59 2.38 1.93 1.76 1.60 1.50 1.49 1.42 1.33 1.27 1.15 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">195 266 234 204 247 199 249 205 242 197 255 165 189 191 267 164 271 252 212 231 202 180 268 270 241 173 175 214</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.817</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">468</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">6.85 5.05 4.81 3.65 3.49 3.04 3.00 2.80 2.72 2.61 2.56 2.13 2.10 1.70 1.67 1.60 1.52 1.52 1.44 1.44 1.38 1.33 1.30 1.18 1.17 1.14 1.11 1.10 1.08 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">269 224 211 245 193 254 235 222 185 263 219 210 157 246 242 217 258 152 271 264 180 216 171 227 238 154 257 212 174 197</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.772</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">469</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">15.37 15.27 15.00 14.33 2.31 2.09 2.08 1.85 1.83 1.71 1.69 1.69 1.52 1.51 1.48 1.24</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y P:y P:y P:y P:z P:z P:y P:y P:z P:z S P:y P:y P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">78 75 79 76 75 76 72 70 79 78 13 69 66 66 73 272</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.697</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">470</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">21.78 14.24 9.71 6.19 4.56 3.10 3.07 2.65 2.52 2.49 1.69 1.34 1.20 1.19 -1.12 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:z P:z P:z S P:x P:y S P:z P:x P:y P:y P:y P:y P:y P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -7.381 -0.001 -6.661 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 11.972 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 1.00 0.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">66 272 275 15 66 82 14 93 272 85 84 79 66 81 66 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 N Cu H-1 C-1 C-1 H-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">471</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">5.25 3.33 3.22 2.82 2.70 2.64 2.62 2.58 2.36 2.33 2.31 2.26 2.25 2.15 2.01 1.85 1.81 1.66 1.51 1.51 1.48 1.47 1.41 1.40 1.29 1.26 1.25 1.18 1.18 1.11 1.10 1.08 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">P:z P:z P:z P:z P:y P:z P:z P:y P:y P:z P:z P:z P:y P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">226 187 223 178 70 185 219 73 72 168 182 263 69 243 270 172 162 220 204 175 259 208 198 268 213 186 200 163 201 165 231 229 252 177</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-1 C-1 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.633</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">472</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">12.76 12.69 11.31 10.76 4.99 4.81 4.59 4.55 4.54 4.25 4.13 3.84 1.49 1.42 1.24 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:x P:x P:x P:x P:x P:z P:x P:z P:z P:x P:z P:x P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">58 56 55 57 63 57 62 55 58 64 56 61 56 55 57 58</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.584</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">473</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">16.15 15.06 13.23 13.18 2.34 2.09 2.02 2.00 1.46 1.22 1.18 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">P:y P:y P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">70 73 72 69 73 70 69 72 75 66 76 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.565</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">474</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">15.66 14.88 14.36 14.27 3.74 3.56 3.36 3.00 1.50</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">P:x P:x P:x P:x P:x P:x P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">63 62 64 61 58 57 55 56 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.504</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">475</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">7.25 6.94 6.94 6.73 4.06 3.89 3.86 3.24 3.19 3.14 3.10 2.75 2.70 2.32 2.24 1.98 1.76 1.58 1.36 1.27</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:y P:y P:y P:y P:y P:y P:y P:x P:x P:x P:y P:x P:x P:y P:x P:y P:y P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">68 80 71 83 72 69 85 60 65 104 82 99 97 66 100 78 272 79 83 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.481</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">476</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">16.83 16.62 12.61 10.76 3.88 3.40 3.22 2.86 2.26 1.88 1.46 -1.19 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:y P:y P:y P:y P:z P:z P:z P:z P:z P:z P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 11.972 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">81 84 82 85 84 81 66 272 85 82 76 84 75</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.471</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">477</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">3.90 3.85 3.11 2.69 2.62 2.58 2.50 2.28 2.26 2.05 2.02 1.96 1.88 1.80 1.72 1.71 1.69 1.68 1.64 1.62 1.62 1.62 1.56 1.49 1.48 1.46 1.45 1.41 1.40 1.40 1.38 1.30 1.12 1.11 1.11 1.09 1.05 1.03 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:x P:x P:z P:z P:z P:z P:z P:x P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">244 186 198 183 176 239 227 222 181 260 63 163 231 248 61 62 246 195 261 189 267 64 160 209 217 170 165 206 184 254 218 247 153 264 203 162 265 194 210 241</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.396</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">478</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">5.49 4.83 4.48 3.82 3.80 3.67 3.44 3.31 3.01 2.69 2.67 2.45 2.26 2.05 1.77 1.74 1.72 1.61 1.52 1.51 1.51 1.49 1.42 1.30 1.29 1.27 1.23 1.17 1.16 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">221 207 228 209 201 259 206 203 184 232 233 262 161 260 158 248 250 257 264 213 148 220 215 238 202 149 170 255 251 196</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.362</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">479</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">9.75 9.23 8.37 8.17 3.79 3.30 3.05 2.77 2.55 2.40 2.27 2.18 2.11 2.04 1.92 1.73 1.73 1.66 1.42 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:x P:x P:x P:y P:x P:x P:y P:x P:x P:y P:y P:y P:x P:x S P:y P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">60 65 104 97 66 64 100 272 61 102 68 71 83 99 63 275 80 98 62 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 Cu C-1 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.342</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">480</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">21.09 19.57 16.24 14.77 -1.50 1.43 1.29 1.20 -1.18 1.15 1.11 1.10 -1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 2 1 1 1 2 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:x P:x P:x P:x P:z P:y P:z P:x P:x P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 11.972 -5.593 -5.593 -5.593 11.972 10.843 -5.593 -7.381 11.972</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.00 0.00 0.67 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">98 102 99 100 98 66 66 102 99 45 99 272 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.291</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">481</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">30.47 21.36 6.42 3.74 2.88 2.65 2.19 2.07 2.02 1.63 -1.50 1.49 1.45 1.43 -1.42 -1.36 1.22 1.16 1.08 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:y P:y S P:z S P:y P:y P:z S P:y P:y P:y P:y P:y S P:y S P:y D:x2-y2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -7.381 -6.661 -5.593 -4.834 -5.593 -5.593 -7.381 -6.661 -5.593 11.972 -5.593 -5.593 -5.593 10.544 15.778 -6.661 -5.593 -5.278 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.00 0.67 0.67 0.67 0.00 0.00 1.00 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">66 272 13 66 275 76 82 272 14 80 66 68 71 85 13 272 15 75 275 83</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 N H-1 C-1 Cu C-1 C-1 N H-1 C-1 C-1 C-1 C-1 C-1 H-1 N H-1 C-1 Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.234</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">482</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="42">3.71 3.66 3.59 3.38 3.33 3.23 3.15 2.46 2.30 2.10 2.10 1.98 1.96 1.88 1.79 1.77 1.71 1.71 1.71 1.61 1.57 1.55 1.53 1.52 1.45 1.41 1.40 1.35 1.28 1.22 1.21 1.20 1.18 1.17 1.13 1.11 1.09 1.06 1.06 1.05 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="42">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="42">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="42">216 152 169 238 264 220 251 237 193 170 219 211 174 148 157 221 244 149 192 213 194 255 187 234 161 227 217 223 196 190 235 210 271 229 151 199 222 208 179 262 191 241</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="42">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.129</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">483</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">3.85 3.76 3.64 3.55 3.40 2.94 2.77 2.75 2.73 2.53 2.49 2.44 2.39 2.29 2.24 2.02 1.94 1.91 1.74 1.69 1.65 1.65 1.64 1.54 1.53 1.41 1.40 1.30 1.28 1.28 1.25 1.24 1.14 1.10 1.08 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">208 229 253 200 162 225 172 166 230 243 210 213 236 174 232 202 187 179 192 177 248 170 182 203 206 176 148 159 165 220 255 242 149 205 214 259</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.944</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">484</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">4.18 4.12 4.06 4.02 2.95 2.85 2.84 2.55 2.48 2.41 2.32 2.21 2.20 2.11 2.08 1.90 1.89 1.88 1.85 1.85 1.84 1.76 1.74 1.72 1.70 1.68 1.37 1.37 1.22 1.20 1.05 1.05 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">240 188 246 248 218 196 160 230 257 167 149 191 217 153 169 265 183 171 203 258 247 227 267 264 165 159 268 187 232 222 244 210 185 197 245</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.890</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">485</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">4.14 3.89 3.73 3.58 3.48 3.08 2.91 2.88 2.73 2.58 2.33 2.16 2.06 2.05 1.84 1.82 1.74 1.69 1.68 1.66 1.65 1.58 1.58 1.57 1.56 1.39 1.38 1.36 1.31 1.26 1.19 1.17 1.13 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">178 201 213 166 172 203 202 177 156 207 259 242 263 233 200 205 215 210 190 198 245 256 237 182 192 236 161 163 249 155 173 258 253 184</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.803</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">486</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">3.91 3.72 3.58 3.43 3.37 2.95 2.59 2.58 2.55 2.51 2.36 2.27 2.13 2.02 1.87 1.82 1.71 1.71 1.67 1.67 1.67 1.61 1.50 1.34 1.33 1.30 1.28 1.27 1.27 1.27 1.23 1.17 1.15 1.12 1.10 1.09 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">151 148 152 236 224 149 243 194 219 241 154 248 161 216 227 264 213 228 271 214 162 174 199 250 217 185 223 188 164 269 234 263 244 212 270 167 226</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.622</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">487</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">2.83 2.54 2.50 2.39 2.28 2.26 2.24 2.21 2.14 2.09 2.06 1.99 1.71 1.60 1.57 1.46 1.46 1.45 1.34 1.33 1.31 1.30 1.23 1.23 1.18 1.15 1.15 1.08 1.03 1.03 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:z S P:z P:z P:y P:z P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:x P:z S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 1.324 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">229 275 237 238 74 169 77 221 220 162 203 156 166 155 228 71 190 148 161 224 185 219 207 261 68 209 213 248 59 215 275 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-2 Cu C-2 C-2 C-1 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-1 C-2 Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.603</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">488</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.02 3.57 3.49 2.70 2.26 2.17 1.97 1.96 1.94 1.67 1.61 1.37 1.34 1.33 1.29 1.18 1.17 1.15 1.09 1.08 1.05 1.04 1.04 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S P:y P:y S P:y P:y P:z P:x P:x P:x P:x P:x P:z S P:z P:z P:y P:z P:z P:z P:y P:z P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-4.834 -5.593 -5.593 1.324 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.00 0.67 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">275 77 74 275 68 71 93 59 109 60 65 98 229 15 237 94 72 156 221 169 78 166 80 238 220</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Cu C-1 C-1 Cu C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 H-1 C-2 C-1 C-1 C-2 C-2 C-2 C-1 C-2 C-1 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.482</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">489</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">10.62 4.95 4.19 3.71 3.36 3.32 3.27 3.05 2.75 2.66 2.61 2.53 2.41 2.39 1.79 1.78 1.57 1.42 1.33 1.32 1.27 1.25 1.25 1.18 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 2 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:z P:x P:x P:z P:x P:x S P:x P:z P:x P:x S P:z P:y P:y P:z P:z P:y P:y S P:x P:x P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 1.324 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">93 94 59 109 92 104 97 275 65 95 60 99 275 96 77 74 59 109 80 83 14 64 63 274 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 C-1 C-1 C-1 C-1 Cu C-1 C-1 C-1 C-1 Cu C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">490</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">11.39 5.12 5.10 4.88 4.81 4.01 3.99 3.79 2.77 2.56 2.32 2.21 2.03 1.95 1.71 1.56 1.25 1.20 1.18 1.17 1.11 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:y P:z P:z P:y P:y P:y P:z P:z P:y P:y P:z P:z P:z P:y P:z P:y P:x P:y P:y P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -0.001 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">93 74 92 94 77 80 83 95 96 71 68 66 272 275 84 273 79 98 70 72 75 15</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 N Cu C-1 N C-1 C-1 C-1 C-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.447</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">491</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">4.34 3.97 3.74 3.02 2.82 2.77 2.70 2.61 2.56 2.54 2.15 2.09 2.06 2.05 2.04 1.91 1.82 1.81 1.81 1.60 1.60 1.53 1.51 1.50 1.45 1.42 1.40 1.38 1.33 1.31 1.24 1.20 1.14 1.11 1.09 1.08 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">191 239 217 251 261 245 240 159 153 158 262 186 164 250 210 247 214 183 209 184 244 149 177 201 181 218 198 151 223 165 176 267 206 175 150 180 212</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.341</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">492</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">12.13 11.15 4.87 4.20 -4.05 3.84 3.37 2.93 2.56 2.14 1.97 1.43 1.38 1.26 1.18 -1.14 1.09 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">3 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S S S S S P:x P:x S P:x P:x S S P:x P:x S S S P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">1.324 -4.834 -6.661 -6.661 12.567 -5.593 -5.593 10.544 -5.593 -5.593 10.544 -14.091 -5.593 -5.593 -6.661 18.492 -14.091 -0.001 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.00 1.00 1.00 1.00 0.00 0.67 0.67 0.00 0.67 0.67 0.00 2.00 0.67 0.67 1.00 0.00 2.00 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">275 275 15 14 67 104 97 15 59 109 14 66 65 60 25 272 67 275 98</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">Cu Cu H-1 H-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 C-1 C-1 H-1 N C-1 Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.310</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">493</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">4.26 3.84 3.76 3.62 3.35 3.07 2.98 2.91 2.66 2.64 2.54 2.50 2.36 2.28 2.08 2.06 2.03 2.00 1.95 1.87 1.70 1.67 1.27 1.25 1.07 1.07 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -4.834 1.324 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">230 256 150 208 201 206 220 160 174 184 200 265 275 275 258 233 243 225 259 148 254 151 159 166 153 251 235 202</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 Cu Cu C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.199</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">494</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">3.69 3.51 3.45 3.21 3.20 2.87 2.64 2.62 2.56 2.56 2.45 2.42 2.41 2.31 2.18 2.16 2.14 2.14 2.09 2.08 2.01 1.98 1.81 1.77 1.60 1.49 1.45 1.41 1.30 1.25 1.24 1.15 1.14 1.06 1.05 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">187 174 199 269 176 155 210 253 194 231 242 227 215 225 214 255 177 197 232 202 154 270 175 169 211 247 190 235 219 265 181 261 241 251 200 203 160</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.056</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">495</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">5.37 4.10 3.87 3.58 3.27 3.18 2.96 2.88 2.88 2.62 2.41 2.36 2.26 2.16 1.94 1.92 1.90 1.88 1.77 1.65 1.63 1.61 1.52 1.38 1.38 1.37 1.32 1.29 1.27 1.25 1.16 1.15 1.14 1.09 1.06 1.05 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">168 246 193 189 170 167 172 190 252 202 234 192 199 182 270 249 266 263 241 260 269 209 205 165 178 267 154 245 214 164 219 231 253 163 228 203 155 196</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.129</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">496</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">7.79 6.60 5.95 5.06 5.01 4.23 -4.07 3.99 3.60 3.58 3.26 3.08 2.90 2.45 1.95 1.86 1.82 1.78 1.52 1.51 1.50 1.47 1.38 -1.35 1.34 1.33 1.22 -1.16 1.15 1.14 -1.11 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">2 1 1 1 2 1 2 1 2 1 1 2 1 2 2 1 2 1 2 1 2 1 2 2 1 1 2 2 1 1 2 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S S S S P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-4.834 -6.661 -6.661 -6.661 10.544 -6.661 12.567 -6.661 10.544 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 12.567 -6.661 -5.593 10.544 12.567 -6.661 -6.661 12.567 -6.661 -0.001 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">275 114 15 25 15 111 67 14 114 136 118 25 13 111 136 21 14 39 118 28 39 26 13 220 3 96 26 78 122 2 108 46 275 66</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">Cu H-2 H-1 H-1 H-1 H-2 C-1 H-1 H-2 H-2 H-2 H-1 H-1 H-2 H-2 H-1 H-1 H-1 H-2 H-1 H-1 H-1 H-1 C-2 H-1 C-1 H-1 C-1 H-2 H-1 C-1 H-1 Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.173</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">497</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">3.87 3.49 3.45 3.29 2.87 2.86 2.80 2.67 2.63 2.53 2.48 2.45 2.33 2.33 2.29 2.13 2.05 2.05 2.04 1.90 1.70 1.64 1.58 1.55 1.54 1.54 1.52 1.49 1.43 1.38 1.36 1.34 1.21 1.18 1.16 1.10 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">257 175 217 196 180 218 173 188 159 189 258 250 191 194 214 179 163 239 230 183 254 212 244 262 266 162 222 158 195 170 210 190 193 181 186 211 198</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.279</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">498</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">5.07 4.91 3.48 3.32 3.09 3.07 3.02 2.93 2.85 2.78 2.58 2.16 2.15 2.04 1.99 1.93 1.88 1.86 1.70 1.66 1.61 1.61 1.61 1.51 1.46 1.34 1.21 1.16 1.15 1.14 1.08 1.07 1.05 1.05 1.04 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">255 211 227 219 263 231 198 181 188 175 167 186 245 251 260 173 201 199 214 174 232 253 221 171 210 215 226 256 254 183 154 247 242 204 249 267 268</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.380</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">499</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">4.77 4.76 4.27 4.10 3.97 3.67 3.37 3.01 2.95 2.75 2.50 2.45 1.94 1.92 1.75 1.42 1.41 1.32 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">241 234 242 252 247 266 180 194 191 231 199 181 190 224 214 164 205 202 154</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">500</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">3.77 3.71 3.38 2.95 2.32 2.08 2.04 2.00 1.96 1.96 1.91 1.87 1.84 1.76 1.71 1.62 1.45 -1.40 -1.40 1.37 1.37 1.36 -1.34 1.31 1.31 1.28 1.23 1.21 1.16 1.12 1.09 1.09 1.07 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 2 1 2 2 2 1 1 1 2 2 2 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S P:z S S S S S S S S S S S S S S S S S P:z S S S S S P:z S S S S P:z S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 12.567 12.567 -5.593 10.544 10.544 12.567 -6.661 -6.661 -5.593 10.544 10.544 10.544 -6.661 -5.593 -6.661 10.544 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 0.67 1.00 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">141 275 140 143 38 47 27 120 142 114 44 113 35 141 38 140 131 89 105 241 143 44 88 36 118 234 47 27 35 52 242 49 142 252</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">H-2 Cu H-2 H-2 H-1 H-1 H-1 H-2 H-2 H-2 H-1 H-2 H-1 H-2 H-1 H-2 H-2 C-1 C-1 C-2 H-2 H-1 C-1 H-1 H-2 C-2 H-1 H-1 H-1 H-1 C-2 H-1 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.417</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">501</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">7.77 6.28 3.99 3.88 3.72 3.63 3.04 2.43 2.37 2.36 2.02 1.84 1.76 1.64 1.61 1.55 -1.54 1.50 1.45 1.44 1.38 1.35 1.34 1.32 -1.30 1.18 1.17 -1.10 1.08 1.08 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">S S S S S S S S S S S S S S S S P:x S S S S S S S S S S S P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 10.544 11.972 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 12.567 -5.593 -6.661 10.544 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">136 114 111 134 6 136 25 134 118 114 6 43 8 23 26 25 173 116 110 111 43 24 52 21 173 117 131 220 173 14 26 5</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">H-2 H-2 H-2 H-2 H-1 H-2 H-1 H-2 H-2 H-2 H-1 H-1 H-1 H-1 H-1 H-1 C-2 H-2 H-2 H-2 H-1 H-1 H-1 H-1 C-2 H-2 H-2 C-2 C-2 H-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.503</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">502</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">6.04 5.71 5.16 4.27 3.75 3.65 3.34 2.96 2.71 2.58 2.55 2.52 2.43 2.23 2.18 2.13 2.10 2.10 2.03 1.93 1.92 1.69 1.64 1.61 1.59 1.57 1.48 1.38 1.36 1.32 1.21 -1.18 -1.11 1.07 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 -6.661 -6.661 10.544 10.544 10.544 12.567 12.567 -0.001 10.544</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">117 128 110 125 116 18 121 115 117 131 19 128 132 129 110 124 125 20 130 133 17 116 18 113 121 122 14 16 132 115 19 162 166 275 131</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">H-2 H-2 H-2 H-2 H-2 H-1 H-2 H-2 H-2 H-2 H-1 H-2 H-2 H-2 H-2 H-2 H-2 H-1 H-2 H-2 H-1 H-2 H-1 H-2 H-2 H-2 H-1 H-1 H-2 H-2 H-1 C-2 C-2 Cu H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.544</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">503</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">4.87 3.97 3.52 3.42 2.92 2.78 2.71 2.59 2.54 2.36 2.29 2.05 2.03 1.77 1.68 1.63 1.60 1.51 1.48 1.37 1.34 1.33 1.31 1.31 1.27 1.21 1.18 1.15 1.15 1.09 1.08 -1.08 1.08 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 12.567 10.544 -4.834</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">41 144 139 145 12 11 10 147 9 8 127 144 41 139 145 6 146 7 127 114 123 122 8 124 12 118 11 112 10 129 147 65 9 275</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">H-1 H-2 H-2 H-2 H-1 H-1 H-1 H-2 H-1 H-1 H-2 H-2 H-1 H-2 H-2 H-1 H-2 H-1 H-2 H-2 H-2 H-2 H-1 H-2 H-1 H-2 H-1 H-2 H-1 H-2 H-2 C-1 H-1 Cu</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.555</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">504</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">3.92 3.50 2.77 2.69 2.66 2.62 2.40 2.08 1.96 1.94 1.89 1.78 1.74 1.66 1.65 1.64 1.64 1.52 1.46 1.35 1.31 1.31 1.30 1.28 1.26 1.24 1.11 1.05 1.01 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">172 168 245 246 173 224 189 270 190 164 198 205 269 209 187 154 177 203 180 226 248 191 231 247 181 223 237 41 194 242 240</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.592</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">505</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">6.39 5.83 5.50 5.05 3.80 3.17 2.81 2.36 2.25 2.24 2.21 2.16 2.01 1.99 1.97 1.89 1.83 1.80 1.75 1.66 1.59 1.57 1.39 1.31 1.29 -1.24 1.23 -1.23 1.15 1.12 1.08 1.05 -1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 2 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S S S S S P:z S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 10.544 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -4.834 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 12.567 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 12.567 10.544</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">143 120 141 113 140 131 275 143 120 18 141 142 121 115 275 132 130 113 133 129 33 125 131 19 140 201 17 184 136 128 116 114 170 132</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">H-2 H-2 H-2 H-2 H-2 H-2 Cu H-2 H-2 H-1 H-2 H-2 H-2 H-2 Cu H-2 H-2 H-2 H-2 H-2 H-1 H-2 H-2 H-1 H-2 C-2 H-1 C-2 H-2 H-2 H-2 H-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.646</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">506</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">8.92 8.62 6.30 5.32 4.98 4.48 4.01 3.88 3.49 3.49 2.41 2.25 2.05 1.85 1.78 -1.74 1.70 -1.68 1.65 1.58 1.54 1.53 1.50 1.46 1.37 1.36 -1.28 1.18 -1.17 1.17 -1.16 1.12 1.07 1.07 1.04 -1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 2 2 2 1 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S P:y S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 10.544 -6.661 10.544 12.567 10.544 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 12.567 -6.661 11.972 -6.661 11.972 -6.661 -6.661 -6.661 -6.661 12.567</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">129 124 130 117 122 128 110 133 124 129 130 125 117 116 128 200 122 149 144 6 145 136 141 110 139 133 203 147 149 140 200 143 118 41 134 162</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 C-2 H-2 C-2 H-2 H-1 H-2 H-2 H-2 H-2 H-2 H-2 C-2 H-2 C-2 H-2 C-2 H-2 H-2 H-1 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.670</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">507</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">4.08 3.99 3.73 3.52 3.50 3.00 2.76 2.31 2.21 2.20 1.96 1.94 1.87 1.85 1.83 1.76 1.70 1.67 1.65 1.59 1.57 1.49 1.44 1.41 1.34 1.31 1.27 1.15 1.15 1.09 1.09 1.08 1.06 1.05 -1.02 -1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -4.834 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 10.544 12.567 12.567</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">145 6 144 147 43 275 139 146 5 45 6 116 144 131 145 41 43 112 119 110 48 135 147 53 113 142 23 139 8 5 114 12 146 45 107 56</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">H-2 H-1 H-2 H-2 H-1 Cu H-2 H-2 H-1 H-1 H-1 H-2 H-2 H-2 H-2 H-1 H-1 H-2 H-2 H-2 H-1 H-2 H-2 H-1 H-2 H-2 H-1 H-2 H-1 H-1 H-2 H-1 H-2 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.755</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">508</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">5.41 4.35 4.33 4.08 3.68 3.45 3.26 3.25 2.87 2.50 2.44 2.34 2.04 1.75 1.69 1.69 1.63 1.53 1.52 1.52 1.46 1.46 1.44 1.41 1.40 1.38 1.29 1.26 1.16 1.11 -1.06 1.05 1.03 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 1 1 2 2 2 1 2 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 10.544 12.567 -6.661 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">131 142 116 140 129 113 18 124 17 130 135 16 131 6 142 140 19 116 125 113 5 121 110 122 141 129 124 18 133 17 169 22 120 136 115</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">H-2 H-2 H-2 H-2 H-2 H-2 H-1 H-2 H-1 H-2 H-2 H-1 H-2 H-1 H-2 H-2 H-1 H-2 H-2 H-2 H-1 H-2 H-2 H-2 H-2 H-2 H-2 H-1 H-2 H-1 C-2 H-1 H-2 H-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.757</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">509</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">5.01 3.35 3.14 3.14 3.02 2.90 2.79 2.66 2.31 2.27 1.86 1.84 1.74 1.68 1.65 1.62 1.51 1.42 1.39 1.34 1.33 1.30 1.27 1.23 1.22 1.17 1.12 1.03 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S S S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">235 236 265 184 153 232 221 201 233 213 185 230 254 220 177 206 261 256 149 271 175 208 169 163 218 142 15 140 200 159</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 H-1 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.821</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">510</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">4.70 3.97 3.46 3.36 3.21 2.80 2.61 -2.03 1.82 -1.81 1.80 1.70 1.62 1.60 1.57 1.56 1.53 1.51 1.51 1.46 1.40 1.30 1.28 1.21 1.21 -1.19 1.14 1.11 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 2 2 1 1 1 1 2 1 2 2 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">S S S S S S S S S S S S S S S S P:y S S S S S S S S S P:z S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 12.567 -6.661 -6.661 -6.661 10.544 10.544 10.544 -0.001 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 12.567 -5.593 10.544 10.544 10.544</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">142 135 42 140 27 15 31 91 119 67 14 29 23 135 142 27 275 42 30 36 141 44 31 35 140 89 235 29 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">H-2 H-2 H-1 H-2 H-1 H-1 H-1 C-1 H-2 C-1 H-1 H-1 H-1 H-2 H-2 H-1 Cu H-1 H-1 H-1 H-2 H-1 H-1 H-1 H-2 C-1 C-2 H-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.855</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">511</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">4.69 4.44 3.69 3.39 3.11 2.50 2.41 2.26 2.06 1.97 1.94 1.79 1.79 1.73 -1.72 1.71 1.67 1.67 1.63 1.61 1.60 1.54 1.52 1.49 1.45 1.36 1.33 -1.22 -1.18 -1.10 1.10 1.06 1.06 -1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 3 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S S S S P:y S S S S S S S S S S S S S S S S S S S P:y S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 1.324 -6.661 10.544 -6.661 10.544 10.544 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -0.001 -6.661 12.567 12.567 12.567 10.544 10.544 10.544 12.567</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">17 16 21 18 20 96 128 125 275 22 17 121 16 21 91 19 117 25 30 31 115 33 133 130 29 275 132 90 70 69 20 30 22 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">H-1 H-1 H-1 H-1 H-1 C-1 H-2 H-2 Cu H-1 H-1 H-2 H-1 H-1 C-1 H-1 H-2 H-1 H-1 H-1 H-2 H-1 H-2 H-2 H-1 Cu H-2 C-1 C-1 C-1 H-1 H-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.887</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">512</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">3.44 3.15 2.56 2.54 2.39 2.30 2.25 2.19 2.05 2.01 1.94 1.87 1.86 1.78 1.78 1.77 1.57 1.56 1.55 1.53 1.44 1.42 1.40 1.34 1.23 1.23 1.20 1.18 1.16 1.07 1.06 1.05 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">P:z P:z P:z P:z P:z P:z S P:z P:z S P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z P:z S P:z P:z P:z P:z P:z P:z P:z P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">187 176 183 268 210 218 16 194 246 17 161 193 198 241 217 192 204 156 172 22 174 243 186 251 18 202 240 199 248 169 261 160 195 21</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.910</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">513</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">11.97 10.64 8.62 5.21 4.95 4.82 4.62 4.42 4.40 4.09 3.65 2.48 2.25 -2.16 2.10 -2.08 -2.05 1.96 -1.86 1.54 1.54 1.47 1.46 1.38 1.29 1.29 1.29 1.28 1.25 1.22 -1.21 -1.20 -1.19 -1.16 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 2 1 1 1 2 2 1 2 2 2 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S P:x S P:x S S S S S S P:x S S S P:x S S S S P:x S P:y P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 10.544 11.972 -6.661 11.972 12.567 10.544 12.567 -6.661 10.544 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 10.544 12.567 11.972 12.567 11.972 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">112 146 138 11 112 137 147 41 138 146 9 137 147 234 12 214 214 11 217 134 41 10 214 127 145 123 234 6 118 9 63 242 234 217 217 139</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">H-2 H-2 H-2 H-1 H-2 H-2 H-2 H-1 H-2 H-2 H-1 H-2 H-2 C-2 H-1 C-2 C-2 H-1 C-2 H-2 H-1 H-1 C-2 H-2 H-2 H-2 C-2 H-1 H-2 H-1 C-1 C-2 C-2 C-2 C-2 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.934</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">514</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">5.55 5.42 5.13 4.85 4.60 4.60 3.75 3.30 3.08 3.02 2.97 2.35 2.29 2.27 2.22 2.20 2.06 1.97 1.93 1.84 1.77 1.76 1.64 1.59 1.56 1.39 1.36 1.36 1.33 1.33 1.28 1.28 1.27 -1.17 -1.09 1.07 1.07 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 2 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 2 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 10.544 10.544 10.544 -6.661 10.544 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 12.567 12.567 10.544 -6.661 -6.661 10.544</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">110 115 120 135 121 143 119 117 142 116 132 115 122 135 11 9 110 120 119 113 121 124 146 143 132 147 41 7 126 18 116 112 141 201 248 117 118 21 142</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-1 H-1 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-2 H-1 H-1 H-2 H-1 H-2 H-2 H-2 C-2 C-2 H-2 H-2 H-1 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.964</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">515</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="44">5.26 -4.97 4.70 3.56 3.38 3.37 3.10 2.35 2.31 2.27 2.27 2.12 2.06 1.68 1.63 1.61 1.54 1.49 1.49 1.47 1.43 1.41 1.41 1.37 1.31 1.30 1.29 1.26 1.20 1.15 1.14 1.13 -1.13 1.12 1.10 1.09 1.09 1.08 1.07 1.05 1.03 1.01 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="44">1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 2 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="44">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="44"
                               units="nonsi:electronvolt">-6.661 12.567 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -14.091 -6.661 12.567 -6.661 10.544 -6.661 -6.661 10.544 10.544 10.544 -6.661 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="44">1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="44">53 107 54 1 45 25 53 54 126 1 5 45 123 26 37 32 16 25 34 17 131 5 6 23 24 125 31 146 3 126 107 147 90 8 24 113 121 123 32 26 119 39 112 22</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="44">H-1 C-1 H-1 H-1 H-1 H-1 H-1 H-1 H-2 H-1 H-1 H-1 H-2 H-1 H-1 H-1 H-1 H-1 H-1 H-1 H-2 H-1 H-1 H-1 H-1 H-2 H-1 H-2 H-1 H-2 C-1 H-2 C-1 H-1 H-1 H-2 H-2 H-2 H-1 H-1 H-2 H-1 H-2 H-1</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
