<?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">2024-08-06T20:09:02.000</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>
            </parameterList>
            <molecule id="geometry">
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="2.265908"
                        y3="-12.715593"
                        z3="6.428966"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.583730"
                        y3="-12.283647"
                        z3="2.357870"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.932105"
                        y3="-7.908801"
                        z3="2.881400"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.821975"
                        y3="-9.855405"
                        z3="4.631214"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.482780"
                        y3="-10.696320"
                        z3="5.708297"/>
                  <atom elementType="C"
                        id="a6"
                        x3="6.478743"
                        y3="-11.069768"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.206869"
                        y3="-10.445545"
                        z3="3.417151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.533764"
                        y3="-12.083165"
                        z3="5.579791"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-5.924645"
                        y3="9.561681"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-8.608743"
                        y3="0.052821"
                        z3="0.000000"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.657270"
                        y3="0.169067"
                        z3="5.236685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-9.987774"
                        y3="0.055884"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.940134"
                        y3="-0.889389"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.868387"
                        y3="1.247852"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-8.573652"
                        y3="2.480837"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-10.004924"
                        y3="2.482627"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-10.721844"
                        y3="1.252247"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.853925"
                        y3="3.716763"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-8.561621"
                        y3="4.941486"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-9.994665"
                        y3="4.945143"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-10.708681"
                        y3="3.725115"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.847454"
                        y3="6.178262"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-8.554803"
                        y3="7.414086"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-10.003448"
                        y3="7.421288"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-10.704398"
                        y3="6.186154"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.813758"
                        y3="8.607660"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.046363"
                        y3="-13.543451"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.892186"
                        y3="-7.398211"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.631064"
                        y3="9.551132"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-14.282668"
                        y3="4.967676"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.318459"
                        y3="-14.747667"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.310136"
                        y3="0.044798"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.687868"
                        y3="0.046976"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.005772"
                        y3="-1.257462"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.294926"
                        y3="-0.027305"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a36"
                        x3="2.861196"
                        y3="-0.025096"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-3.570356"
                        y3="1.238560"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a38"
                        x3="2.154625"
                        y3="-1.255323"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.928985"
                        y3="-14.750298"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-4.276368"
                        y3="2.472019"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-5.707777"
                        y3="2.475476"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-14.975243"
                        y3="3.763337"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a43"
                        x3="0.754288"
                        y3="-11.081152"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-6.420811"
                        y3="1.245552"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-3.559604"
                        y3="3.707735"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.067482"
                        y3="-9.872820"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-16.067314"
                        y3="3.771049"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-4.269609"
                        y3="4.930066"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-5.704020"
                        y3="4.934290"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-16.105153"
                        y3="1.326996"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.037241"
                        y3="-4.946383"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-6.420105"
                        y3="3.713595"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-3.550559"
                        y3="6.166273"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.222539"
                        y3="-0.010272"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.031597"
                        y3="-2.534193"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-4.257036"
                        y3="7.398230"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a57"
                        x3="-5.704010"
                        y3="7.402363"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a58"
                        x3="0.746281"
                        y3="-8.630492"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a59"
                        x3="0.058845"
                        y3="-7.409340"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-6.416535"
                        y3="6.173084"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a61"
                        x3="-3.519263"
                        y3="8.594678"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-1.033068"
                        y3="-7.410885"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-1.024427"
                        y3="-9.875510"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a64"
                        x3="7.134454"
                        y3="-2.474278"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a65"
                        x3="6.456840"
                        y3="-3.712311"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a66"
                        x3="8.256608"
                        y3="-12.325603"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a67"
                        x3="7.157343"
                        y3="-7.394182"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a68"
                        x3="-6.435887"
                        y3="8.601935"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a69"
                        x3="5.039163"
                        y3="-11.077026"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a70"
                        x3="0.013285"
                        y3="2.458745"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a71"
                        x3="-1.411629"
                        y3="2.470846"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a72"
                        x3="4.329776"
                        y3="-9.848794"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a73"
                        x3="-2.119134"
                        y3="1.235637"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a74"
                        x3="0.728691"
                        y3="3.690501"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a75"
                        x3="4.316271"
                        y3="-4.942270"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a76"
                        x3="0.022116"
                        y3="4.919709"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a77"
                        x3="-1.407863"
                        y3="4.924729"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a78"
                        x3="-2.124013"
                        y3="3.704697"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a79"
                        x3="0.742488"
                        y3="6.155832"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a80"
                        x3="0.041895"
                        y3="7.397689"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a81"
                        x3="-1.409807"
                        y3="7.394071"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a82"
                        x3="-2.119864"
                        y3="6.164809"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a83"
                        x3="0.773913"
                        y3="8.592579"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a84"
                        x3="-12.131103"
                        y3="6.184914"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a85"
                        x3="-12.848787"
                        y3="7.416794"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a86"
                        x3="2.898047"
                        y3="-9.851884"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a87"
                        x3="2.193889"
                        y3="-11.082512"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a88"
                        x3="5.014758"
                        y3="-3.710697"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a89"
                        x3="4.302790"
                        y3="-2.485777"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a90"
                        x3="2.870171"
                        y3="-2.485001"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a91"
                        x3="2.177432"
                        y3="-3.717735"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a92"
                        x3="6.063254"
                        y3="3.711039"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a93"
                        x3="4.873851"
                        y3="5.778471"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a94"
                        x3="7.008230"
                        y3="2.087799"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a95"
                        x3="3.943353"
                        y3="7.411155"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a96"
                        x3="7.024465"
                        y3="-14.458024"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a97"
                        x3="4.860981"
                        y3="-15.695577"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a98"
                        x3="0.221593"
                        y3="-14.470909"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a99"
                        x3="2.390071"
                        y3="-15.700251"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a100"
                        x3="-9.103011"
                        y3="5.546081"
                        z3="4.440560"/>
                  <atom elementType="C"
                        id="a101"
                        x3="-10.049940"
                        y3="5.201595"
                        z3="5.423959"/>
                  <atom elementType="C"
                        id="a102"
                        x3="-11.386834"
                        y3="5.573945"
                        z3="5.295048"/>
                  <atom elementType="C"
                        id="a103"
                        x3="-11.804141"
                        y3="6.303562"
                        z3="4.179368"/>
                  <atom elementType="C"
                        id="a104"
                        x3="-10.874593"
                        y3="6.650569"
                        z3="3.198337"/>
                  <atom elementType="C"
                        id="a105"
                        x3="-9.538199"
                        y3="6.267259"
                        z3="3.317020"/>
                  <atom elementType="H"
                        id="a106"
                        x3="-9.734430"
                        y3="4.624497"
                        z3="6.295482"/>
                  <atom elementType="H"
                        id="a107"
                        x3="-12.103205"
                        y3="5.297138"
                        z3="6.071760"/>
                  <atom elementType="H"
                        id="a108"
                        x3="-12.847073"
                        y3="6.607256"
                        z3="4.076440"/>
                  <atom elementType="H"
                        id="a109"
                        x3="-11.195950"
                        y3="7.249112"
                        z3="2.349108"/>
                  <atom elementType="H"
                        id="a110"
                        x3="-8.813901"
                        y3="6.566777"
                        z3="2.557986"/>
                  <atom elementType="H"
                        id="a111"
                        x3="-7.261866"
                        y3="4.582022"
                        z3="2.612549"/>
                  <atom elementType="C"
                        id="a112"
                        x3="-7.681307"
                        y3="5.194330"
                        z3="4.644391"/>
                  <atom elementType="C"
                        id="a113"
                        x3="-7.122115"
                        y3="5.334780"
                        z3="5.926429"/>
                  <atom elementType="C"
                        id="a114"
                        x3="-5.810625"
                        y3="4.963860"
                        z3="6.181702"/>
                  <atom elementType="C"
                        id="a115"
                        x3="-4.989223"
                        y3="4.428866"
                        z3="5.171346"/>
                  <atom elementType="C"
                        id="a116"
                        x3="-5.530688"
                        y3="4.338076"
                        z3="3.872805"/>
                  <atom elementType="C"
                        id="a117"
                        x3="-6.851957"
                        y3="4.713236"
                        z3="3.615671"/>
                  <atom elementType="H"
                        id="a118"
                        x3="-7.720207"
                        y3="5.766541"
                        z3="6.730899"/>
                  <atom elementType="H"
                        id="a119"
                        x3="-5.401470"
                        y3="5.112777"
                        z3="7.182221"/>
                  <atom elementType="H"
                        id="a120"
                        x3="-4.285220"
                        y3="3.158619"
                        z3="7.422157"/>
                  <atom elementType="H"
                        id="a121"
                        x3="-4.929651"
                        y3="3.932367"
                        z3="3.054939"/>
                  <atom elementType="C"
                        id="a122"
                        x3="-3.633961"
                        y3="3.960204"
                        z3="5.528183"/>
                  <atom elementType="C"
                        id="a123"
                        x3="-2.528454"
                        y3="4.124972"
                        z3="4.679512"/>
                  <atom elementType="C"
                        id="a124"
                        x3="-1.254274"
                        y3="3.679117"
                        z3="5.040699"/>
                  <atom elementType="C"
                        id="a125"
                        x3="-1.083240"
                        y3="3.023631"
                        z3="6.284400"/>
                  <atom elementType="C"
                        id="a126"
                        x3="-2.180885"
                        y3="2.852904"
                        z3="7.159770"/>
                  <atom elementType="C"
                        id="a127"
                        x3="-3.429238"
                        y3="3.325650"
                        z3="6.766750"/>
                  <atom elementType="H"
                        id="a128"
                        x3="-2.670934"
                        y3="4.631450"
                        z3="3.723309"/>
                  <atom elementType="C"
                        id="a129"
                        x3="-0.071663"
                        y3="3.813684"
                        z3="4.097228"/>
                  <atom elementType="H"
                        id="a130"
                        x3="2.158957"
                        y3="-10.255187"
                        z3="6.652785"/>
                  <atom elementType="C"
                        id="a131"
                        x3="-1.989803"
                        y3="2.137559"
                        z3="8.486852"/>
                  <atom elementType="C"
                        id="a132"
                        x3="0.034082"
                        y3="2.564950"
                        z3="3.210570"/>
                  <atom elementType="H"
                        id="a133"
                        x3="0.843442"
                        y3="3.831783"
                        z3="4.709140"/>
                  <atom elementType="C"
                        id="a134"
                        x3="-0.097736"
                        y3="5.104743"
                        z3="3.273169"/>
                  <atom elementType="H"
                        id="a135"
                        x3="-1.018088"
                        y3="1.618749"
                        z3="8.433524"/>
                  <atom elementType="C"
                        id="a136"
                        x3="-3.060068"
                        y3="1.070636"
                        z3="8.750079"/>
                  <atom elementType="C"
                        id="a137"
                        x3="-1.904440"
                        y3="3.147847"
                        z3="9.644635"/>
                  <atom elementType="H"
                        id="a138"
                        x3="-1.086912"
                        y3="3.865559"
                        z3="9.482340"/>
                  <atom elementType="H"
                        id="a139"
                        x3="-1.718045"
                        y3="2.628219"
                        z3="10.598426"/>
                  <atom elementType="H"
                        id="a140"
                        x3="-2.843542"
                        y3="3.717912"
                        z3="9.735047"/>
                  <atom elementType="H"
                        id="a141"
                        x3="-4.052941"
                        y3="1.518878"
                        z3="8.916275"/>
                  <atom elementType="H"
                        id="a142"
                        x3="-2.800349"
                        y3="0.494690"
                        z3="9.652506"/>
                  <atom elementType="H"
                        id="a143"
                        x3="-3.128070"
                        y3="0.374675"
                        z3="7.900003"/>
                  <atom elementType="H"
                        id="a144"
                        x3="0.827943"
                        y3="5.198877"
                        z3="2.685150"/>
                  <atom elementType="H"
                        id="a145"
                        x3="-0.190221"
                        y3="5.988275"
                        z3="3.923643"/>
                  <atom elementType="H"
                        id="a146"
                        x3="-0.936134"
                        y3="5.118719"
                        z3="2.561591"/>
                  <atom elementType="H"
                        id="a147"
                        x3="0.916818"
                        y3="2.625861"
                        z3="2.556450"/>
                  <atom elementType="H"
                        id="a148"
                        x3="-0.862616"
                        y3="2.458010"
                        z3="2.581074"/>
                  <atom elementType="H"
                        id="a149"
                        x3="0.130785"
                        y3="1.662234"
                        z3="3.826583"/>
                  <atom elementType="H"
                        id="a150"
                        x3="3.502035"
                        y3="-9.810249"
                        z3="2.582079"/>
                  <atom elementType="H"
                        id="a151"
                        x3="3.133862"
                        y3="-2.981523"
                        z3="9.743199"/>
                  <atom elementType="H"
                        id="a152"
                        x3="-0.572879"
                        y3="-1.428302"
                        z3="8.084801"/>
                  <atom elementType="H"
                        id="a153"
                        x3="-0.462168"
                        y3="-1.748756"
                        z3="9.837496"/>
                  <atom elementType="C"
                        id="a154"
                        x3="2.923562"
                        y3="-12.658266"
                        z3="4.367755"/>
                  <atom elementType="C"
                        id="a155"
                        x3="3.259997"
                        y3="-11.834118"
                        z3="3.292448"/>
                  <atom elementType="H"
                        id="a156"
                        x3="-0.521943"
                        y3="-3.112460"
                        z3="8.678898"/>
                  <atom elementType="C"
                        id="a157"
                        x3="3.146489"
                        y3="-6.476711"
                        z3="6.272939"/>
                  <atom elementType="C"
                        id="a158"
                        x3="2.190754"
                        y3="-6.142688"
                        z3="4.086624"/>
                  <atom elementType="H"
                        id="a159"
                        x3="2.968175"
                        y3="-13.743726"
                        z3="4.261189"/>
                  <atom elementType="C"
                        id="a160"
                        x3="3.243625"
                        y3="-7.838143"
                        z3="6.023767"/>
                  <atom elementType="H"
                        id="a161"
                        x3="3.529508"
                        y3="-6.078574"
                        z3="7.214056"/>
                  <atom elementType="C"
                        id="a162"
                        x3="2.293969"
                        y3="-7.511358"
                        z3="3.832983"/>
                  <atom elementType="H"
                        id="a163"
                        x3="1.748694"
                        y3="-5.495108"
                        z3="3.325923"/>
                  <atom elementType="C"
                        id="a164"
                        x3="2.790628"
                        y3="-8.389684"
                        z3="4.813051"/>
                  <atom elementType="H"
                        id="a165"
                        x3="3.698242"
                        y3="-8.487802"
                        z3="6.773833"/>
                  <atom elementType="C"
                        id="a166"
                        x3="1.999799"
                        y3="-1.480449"
                        z3="6.364135"/>
                  <atom elementType="C"
                        id="a167"
                        x3="2.400714"
                        y3="-1.817178"
                        z3="5.054592"/>
                  <atom elementType="C"
                        id="a168"
                        x3="1.841849"
                        y3="-2.478864"
                        z3="7.348265"/>
                  <atom elementType="C"
                        id="a169"
                        x3="2.587540"
                        y3="-3.158813"
                        z3="4.723333"/>
                  <atom elementType="C"
                        id="a170"
                        x3="2.519538"
                        y3="-0.735190"
                        z3="4.004185"/>
                  <atom elementType="C"
                        id="a171"
                        x3="2.035623"
                        y3="-3.809149"
                        z3="6.978263"/>
                  <atom elementType="C"
                        id="a172"
                        x3="1.403767"
                        y3="-2.088313"
                        z3="8.748769"/>
                  <atom elementType="C"
                        id="a173"
                        x3="2.402432"
                        y3="-4.176013"
                        z3="5.669784"/>
                  <atom elementType="H"
                        id="a174"
                        x3="2.899790"
                        y3="-3.422936"
                        z3="3.710575"/>
                  <atom elementType="C"
                        id="a175"
                        x3="3.829870"
                        y3="-0.807918"
                        z3="3.213727"/>
                  <atom elementType="H"
                        id="a176"
                        x3="2.492646"
                        y3="0.237989"
                        z3="4.519137"/>
                  <atom elementType="C"
                        id="a177"
                        x3="1.284825"
                        y3="-0.807172"
                        z3="3.097144"/>
                  <atom elementType="H"
                        id="a178"
                        x3="1.869135"
                        y3="-4.593865"
                        z3="7.716996"/>
                  <atom elementType="H"
                        id="a179"
                        x3="1.728801"
                        y3="-1.046969"
                        z3="8.911161"/>
                  <atom elementType="C"
                        id="a180"
                        x3="2.037790"
                        y3="-2.951141"
                        z3="9.847162"/>
                  <atom elementType="C"
                        id="a181"
                        x3="-0.132746"
                        y3="-2.094626"
                        z3="8.844833"/>
                  <atom elementType="C"
                        id="a182"
                        x3="2.585278"
                        y3="-5.600818"
                        z3="5.326454"/>
                  <atom elementType="H"
                        id="a183"
                        x3="3.932546"
                        y3="0.076704"
                        z3="2.569562"/>
                  <atom elementType="H"
                        id="a184"
                        x3="3.868790"
                        y3="-1.697540"
                        z3="2.567237"/>
                  <atom elementType="H"
                        id="a185"
                        x3="4.698179"
                        y3="-0.843700"
                        z3="3.889475"/>
                  <atom elementType="H"
                        id="a186"
                        x3="1.277220"
                        y3="0.024434"
                        z3="2.381266"/>
                  <atom elementType="H"
                        id="a187"
                        x3="0.359722"
                        y3="-0.750441"
                        z3="3.692058"/>
                  <atom elementType="H"
                        id="a188"
                        x3="1.269498"
                        y3="-1.758912"
                        z3="2.545641"/>
                  <atom elementType="H"
                        id="a189"
                        x3="1.663278"
                        y3="-3.986808"
                        z3="9.821588"/>
                  <atom elementType="H"
                        id="a190"
                        x3="1.794378"
                        y3="-2.536919"
                        z3="10.838233"/>
                  <atom elementType="C"
                        id="a191"
                        x3="4.333230"
                        y3="-12.305399"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a192"
                        x3="-10.744885"
                        y3="8.621457"
                        z3="0.000000"/>
                  <atom elementType="N"
                        id="a193"
                        x3="0.102093"
                        y3="2.316531"
                        z3="6.556675"/>
                  <atom elementType="C"
                        id="a194"
                        x3="1.200784"
                        y3="2.849735"
                        z3="7.074179"/>
                  <atom elementType="C"
                        id="a195"
                        x3="2.371104"
                        y3="2.094964"
                        z3="7.313770"/>
                  <atom elementType="C"
                        id="a196"
                        x3="2.599652"
                        y3="0.724697"
                        z3="7.087138"/>
                  <atom elementType="N"
                        id="a197"
                        x3="1.664605"
                        y3="-0.132424"
                        z3="6.656770"/>
                  <atom elementType="Cu"
                        id="a198"
                        x3="-0.064402"
                        y3="0.394688"
                        z3="6.130939"/>
                  <atom elementType="C"
                        id="a199"
                        x3="1.216237"
                        y3="4.323042"
                        z3="7.409590"/>
                  <atom elementType="H"
                        id="a200"
                        x3="0.359617"
                        y3="4.575300"
                        z3="8.051653"/>
                  <atom elementType="C"
                        id="a201"
                        x3="3.993623"
                        y3="0.190921"
                        z3="7.317248"/>
                  <atom elementType="C"
                        id="a202"
                        x3="2.904736"
                        y3="-12.308235"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a203"
                        x3="1.111315"
                        y3="4.929321"
                        z3="6.495722"/>
                  <atom elementType="H"
                        id="a204"
                        x3="2.143996"
                        y3="4.614701"
                        z3="7.918020"/>
                  <atom elementType="H"
                        id="a205"
                        x3="3.219677"
                        y3="2.652695"
                        z3="7.706679"/>
                  <atom elementType="H"
                        id="a206"
                        x3="4.415162"
                        y3="-0.174104"
                        z3="6.366508"/>
                  <atom elementType="H"
                        id="a207"
                        x3="3.979653"
                        y3="-0.670269"
                        z3="8.003550"/>
                  <atom elementType="H"
                        id="a208"
                        x3="4.659189"
                        y3="0.962168"
                        z3="7.724239"/>
                  <atom elementType="C"
                        id="a209"
                        x3="0.762629"
                        y3="-13.522073"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a210"
                        x3="2.196458"
                        y3="-13.548819"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a211"
                        x3="2.856324"
                        y3="7.384203"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a212"
                        x3="2.169948"
                        y3="6.155976"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a213"
                        x3="5.014107"
                        y3="1.198026"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a214"
                        x3="7.130985"
                        y3="-0.016394"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a215"
                        x3="4.299712"
                        y3="2.431596"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a216"
                        x3="-6.197476"
                        y3="-0.913670"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a217"
                        x3="8.226243"
                        y3="-2.463352"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a218"
                        x3="7.147632"
                        y3="-4.932553"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a219"
                        x3="0.739092"
                        y3="-6.177721"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a220"
                        x3="2.714051"
                        y3="9.527158"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a221"
                        x3="6.470444"
                        y3="-6.164732"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a222"
                        x3="2.870033"
                        y3="2.436381"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a223"
                        x3="2.153838"
                        y3="1.212018"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a224"
                        x3="6.476038"
                        y3="-8.618315"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a225"
                        x3="-14.810440"
                        y3="8.354975"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a226"
                        x3="2.188339"
                        y3="-8.627487"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a227"
                        x3="4.976804"
                        y3="3.674982"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a228"
                        x3="5.026891"
                        y3="-6.166774"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a229"
                        x3="-8.104099"
                        y3="-0.910661"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a230"
                        x3="6.444364"
                        y3="-1.267667"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a231"
                        x3="7.164575"
                        y3="-12.330519"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a232"
                        x3="8.249301"
                        y3="-7.391086"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a233"
                        x3="-12.932579"
                        y3="0.073616"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a234"
                        x3="2.165316"
                        y3="8.584194"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a235"
                        x3="6.479991"
                        y3="-13.511068"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a236"
                        x3="-14.333305"
                        y3="0.101266"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a237"
                        x3="5.033804"
                        y3="-8.621571"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a238"
                        x3="-10.499606"
                        y3="-0.904190"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a239"
                        x3="4.323929"
                        y3="-7.394903"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a240"
                        x3="-12.177707"
                        y3="1.253301"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a241"
                        x3="-12.864160"
                        y3="2.502783"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a242"
                        x3="-12.668114"
                        y3="9.569400"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a243"
                        x3="8.239534"
                        y3="-4.924159"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a244"
                        x3="-14.300210"
                        y3="2.526124"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a245"
                        x3="-15.013781"
                        y3="1.304077"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a246"
                        x3="-14.969338"
                        y3="6.225817"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a247"
                        x3="2.886208"
                        y3="-4.945276"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a248"
                        x3="2.182420"
                        y3="-6.172941"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a249"
                        x3="8.252232"
                        y3="-9.857325"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a250"
                        x3="-12.126027"
                        y3="8.621856"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a251"
                        x3="0.073460"
                        y3="-12.344289"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a252"
                        x3="-12.142236"
                        y3="3.727170"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a253"
                        x3="-10.233507"
                        y3="9.581611"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a254"
                        x3="-12.844666"
                        y3="4.956495"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a255"
                        x3="-12.440916"
                        y3="-0.897274"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a256"
                        x3="-14.885684"
                        y3="-0.839960"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a257"
                        x3="-2.546711"
                        y3="0.495840"
                        z3="4.557606"/>
                  <atom elementType="C"
                        id="a258"
                        x3="-3.628948"
                        y3="0.920354"
                        z3="3.706816"/>
                  <atom elementType="H"
                        id="a259"
                        x3="-4.187728"
                        y3="1.727612"
                        z3="4.203654"/>
                  <atom elementType="H"
                        id="a260"
                        x3="-4.310120"
                        y3="0.083579"
                        z3="3.492387"/>
                  <atom elementType="H"
                        id="a261"
                        x3="-3.221940"
                        y3="1.299873"
                        z3="2.757676"/>
                  <atom elementType="C"
                        id="a262"
                        x3="2.879084"
                        y3="4.900302"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a263"
                        x3="0.054739"
                        y3="-4.947435"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a264"
                        x3="-2.142469"
                        y3="8.591528"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a265"
                        x3="-1.018580"
                        y3="-12.342990"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a266"
                        x3="4.294551"
                        y3="4.858782"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a267"
                        x3="2.161485"
                        y3="3.681871"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a268"
                        x3="0.265941"
                        y3="9.553634"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a269"
                        x3="0.740505"
                        y3="-3.727277"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a270"
                        x3="0.055566"
                        y3="-2.490213"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a271"
                        x3="-3.808231"
                        y3="-0.919877"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a272"
                        x3="-14.279586"
                        y3="7.400826"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a273"
                        x3="-16.061252"
                        y3="6.222470"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a274"
                        x3="-4.023967"
                        y3="9.557681"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a275"
                        x3="0.715918"
                        y3="-1.272118"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a276"
                        x3="6.442376"
                        y3="1.159351"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a277"
                        x3="0.000000"
                        y3="0.000000"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a278"
                        x3="-1.394447"
                        y3="0.046072"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a279"
                        x3="-8.318308"
                        y3="9.571282"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a280"
                        x3="0.724395"
                        y3="1.220768"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a281"
                        x3="7.160297"
                        y3="-9.858347"
                        z3="0.000000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a8 a1" order="S"/>
                  <bond atomRefs2="a155 a2" order="S"/>
                  <bond atomRefs2="a162 a3" order="S"/>
                  <bond atomRefs2="a5 a4" order="S"/>
                  <bond atomRefs2="a7 a4" order="S"/>
                  <bond atomRefs2="a164 a4" order="S"/>
                  <bond atomRefs2="a8 a5" order="S"/>
                  <bond atomRefs2="a130 a5" order="S"/>
                  <bond atomRefs2="a69 a6" order="S"/>
                  <bond atomRefs2="a231 a6" order="S"/>
                  <bond atomRefs2="a281 a6" order="S"/>
                  <bond atomRefs2="a150 a7" order="S"/>
                  <bond atomRefs2="a155 a7" order="S"/>
                  <bond atomRefs2="a154 a8" order="S"/>
                  <bond atomRefs2="a68 a9" order="S"/>
                  <bond atomRefs2="a12 a10" order="S"/>
                  <bond atomRefs2="a14 a10" order="S"/>
                  <bond atomRefs2="a229 a10" order="S"/>
                  <bond atomRefs2="a198 a11" order="S"/>
                  <bond atomRefs2="a257 a11" order="S"/>
                  <bond atomRefs2="a17 a12" order="S"/>
                  <bond atomRefs2="a238 a12" order="S"/>
                  <bond atomRefs2="a278 a13" order="S"/>
                  <bond atomRefs2="a15 a14" order="S"/>
                  <bond atomRefs2="a44 a14" order="S"/>
                  <bond atomRefs2="a16 a15" order="S"/>
                  <bond atomRefs2="a18 a15" order="S"/>
                  <bond atomRefs2="a17 a16" order="S"/>
                  <bond atomRefs2="a21 a16" order="S"/>
                  <bond atomRefs2="a240 a17" order="S"/>
                  <bond atomRefs2="a19 a18" order="S"/>
                  <bond atomRefs2="a52 a18" order="S"/>
                  <bond atomRefs2="a20 a19" order="S"/>
                  <bond atomRefs2="a22 a19" order="S"/>
                  <bond atomRefs2="a21 a20" order="S"/>
                  <bond atomRefs2="a25 a20" order="S"/>
                  <bond atomRefs2="a252 a21" order="S"/>
                  <bond atomRefs2="a23 a22" order="S"/>
                  <bond atomRefs2="a60 a22" order="S"/>
                  <bond atomRefs2="a24 a23" order="S"/>
                  <bond atomRefs2="a26 a23" order="S"/>
                  <bond atomRefs2="a25 a24" order="S"/>
                  <bond atomRefs2="a192 a24" order="S"/>
                  <bond atomRefs2="a84 a25" order="S"/>
                  <bond atomRefs2="a68 a26" order="S"/>
                  <bond atomRefs2="a279 a26" order="S"/>
                  <bond atomRefs2="a31 a27" order="S"/>
                  <bond atomRefs2="a191 a27" order="S"/>
                  <bond atomRefs2="a235 a27" order="S"/>
                  <bond atomRefs2="a226 a28" order="S"/>
                  <bond atomRefs2="a239 a28" order="S"/>
                  <bond atomRefs2="a248 a28" order="S"/>
                  <bond atomRefs2="a264 a29" order="S"/>
                  <bond atomRefs2="a42 a30" order="S"/>
                  <bond atomRefs2="a246 a30" order="S"/>
                  <bond atomRefs2="a254 a30" order="S"/>
                  <bond atomRefs2="a39 a31" order="S"/>
                  <bond atomRefs2="a97 a31" order="S"/>
                  <bond atomRefs2="a33 a32" order="S"/>
                  <bond atomRefs2="a37 a32" order="S"/>
                  <bond atomRefs2="a271 a32" order="S"/>
                  <bond atomRefs2="a44 a33" order="S"/>
                  <bond atomRefs2="a216 a33" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a89 a34" order="S"/>
                  <bond atomRefs2="a230 a34" order="S"/>
                  <bond atomRefs2="a36 a35" order="S"/>
                  <bond atomRefs2="a213 a35" order="S"/>
                  <bond atomRefs2="a38 a36" order="S"/>
                  <bond atomRefs2="a223 a36" order="S"/>
                  <bond atomRefs2="a40 a37" order="S"/>
                  <bond atomRefs2="a73 a37" order="S"/>
                  <bond atomRefs2="a90 a38" order="S"/>
                  <bond atomRefs2="a275 a38" order="S"/>
                  <bond atomRefs2="a99 a39" order="S"/>
                  <bond atomRefs2="a210 a39" order="S"/>
                  <bond atomRefs2="a41 a40" order="S"/>
                  <bond atomRefs2="a45 a40" order="S"/>
                  <bond atomRefs2="a44 a41" order="S"/>
                  <bond atomRefs2="a52 a41" order="S"/>
                  <bond atomRefs2="a47 a42" order="S"/>
                  <bond atomRefs2="a244 a42" order="S"/>
                  <bond atomRefs2="a46 a43" order="S"/>
                  <bond atomRefs2="a87 a43" order="S"/>
                  <bond atomRefs2="a251 a43" order="S"/>
                  <bond atomRefs2="a48 a45" order="S"/>
                  <bond atomRefs2="a78 a45" order="S"/>
                  <bond atomRefs2="a58 a46" order="S"/>
                  <bond atomRefs2="a63 a46" order="S"/>
                  <bond atomRefs2="a49 a48" order="S"/>
                  <bond atomRefs2="a53 a48" order="S"/>
                  <bond atomRefs2="a52 a49" order="S"/>
                  <bond atomRefs2="a60 a49" order="S"/>
                  <bond atomRefs2="a245 a50" order="S"/>
                  <bond atomRefs2="a263 a51" order="S"/>
                  <bond atomRefs2="a56 a53" order="S"/>
                  <bond atomRefs2="a82 a53" order="S"/>
                  <bond atomRefs2="a214 a54" order="S"/>
                  <bond atomRefs2="a270 a55" order="S"/>
                  <bond atomRefs2="a57 a56" order="S"/>
                  <bond atomRefs2="a61 a56" order="S"/>
                  <bond atomRefs2="a60 a57" order="S"/>
                  <bond atomRefs2="a68 a57" order="S"/>
                  <bond atomRefs2="a59 a58" order="S"/>
                  <bond atomRefs2="a226 a58" order="S"/>
                  <bond atomRefs2="a62 a59" order="S"/>
                  <bond atomRefs2="a219 a59" order="S"/>
                  <bond atomRefs2="a264 a61" order="S"/>
                  <bond atomRefs2="a274 a61" order="S"/>
                  <bond atomRefs2="a65 a64" order="S"/>
                  <bond atomRefs2="a217 a64" order="S"/>
                  <bond atomRefs2="a230 a64" order="S"/>
                  <bond atomRefs2="a88 a65" order="S"/>
                  <bond atomRefs2="a218 a65" order="S"/>
                  <bond atomRefs2="a231 a66" order="S"/>
                  <bond atomRefs2="a221 a67" order="S"/>
                  <bond atomRefs2="a224 a67" order="S"/>
                  <bond atomRefs2="a232 a67" order="S"/>
                  <bond atomRefs2="a72 a69" order="S"/>
                  <bond atomRefs2="a191 a69" order="S"/>
                  <bond atomRefs2="a71 a70" order="S"/>
                  <bond atomRefs2="a74 a70" order="S"/>
                  <bond atomRefs2="a280 a70" order="S"/>
                  <bond atomRefs2="a73 a71" order="S"/>
                  <bond atomRefs2="a78 a71" order="S"/>
                  <bond atomRefs2="a86 a72" order="S"/>
                  <bond atomRefs2="a237 a72" order="S"/>
                  <bond atomRefs2="a278 a73" order="S"/>
                  <bond atomRefs2="a76 a74" order="S"/>
                  <bond atomRefs2="a267 a74" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a228 a75" order="S"/>
                  <bond atomRefs2="a247 a75" order="S"/>
                  <bond atomRefs2="a77 a76" order="S"/>
                  <bond atomRefs2="a79 a76" order="S"/>
                  <bond atomRefs2="a78 a77" order="S"/>
                  <bond atomRefs2="a82 a77" order="S"/>
                  <bond atomRefs2="a80 a79" order="S"/>
                  <bond atomRefs2="a212 a79" order="S"/>
                  <bond atomRefs2="a81 a80" order="S"/>
                  <bond atomRefs2="a83 a80" order="S"/>
                  <bond atomRefs2="a82 a81" order="S"/>
                  <bond atomRefs2="a264 a81" order="S"/>
                  <bond atomRefs2="a234 a83" order="S"/>
                  <bond atomRefs2="a268 a83" order="S"/>
                  <bond atomRefs2="a85 a84" order="S"/>
                  <bond atomRefs2="a254 a84" order="S"/>
                  <bond atomRefs2="a250 a85" order="S"/>
                  <bond atomRefs2="a272 a85" order="S"/>
                  <bond atomRefs2="a87 a86" order="S"/>
                  <bond atomRefs2="a226 a86" order="S"/>
                  <bond atomRefs2="a202 a87" order="S"/>
                  <bond atomRefs2="a89 a88" order="S"/>
                  <bond atomRefs2="a90 a89" order="S"/>
                  <bond atomRefs2="a91 a90" order="S"/>
                  <bond atomRefs2="a247 a91" order="S"/>
                  <bond atomRefs2="a269 a91" order="S"/>
                  <bond atomRefs2="a227 a92" order="S"/>
                  <bond atomRefs2="a266 a93" order="S"/>
                  <bond atomRefs2="a276 a94" order="S"/>
                  <bond atomRefs2="a211 a95" order="S"/>
                  <bond atomRefs2="a235 a96" order="S"/>
                  <bond atomRefs2="a209 a98" order="S"/>
                  <bond atomRefs2="a101 a100" order="S"/>
                  <bond atomRefs2="a105 a100" order="S"/>
                  <bond atomRefs2="a112 a100" order="S"/>
                  <bond atomRefs2="a102 a101" order="S"/>
                  <bond atomRefs2="a106 a101" order="S"/>
                  <bond atomRefs2="a103 a102" order="S"/>
                  <bond atomRefs2="a107 a102" order="S"/>
                  <bond atomRefs2="a104 a103" order="S"/>
                  <bond atomRefs2="a108 a103" order="S"/>
                  <bond atomRefs2="a105 a104" order="S"/>
                  <bond atomRefs2="a109 a104" order="S"/>
                  <bond atomRefs2="a110 a105" order="S"/>
                  <bond atomRefs2="a117 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
                  <bond atomRefs2="a114 a113" order="S"/>
                  <bond atomRefs2="a118 a113" order="S"/>
                  <bond atomRefs2="a115 a114" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a116 a115" order="S"/>
                  <bond atomRefs2="a122 a115" order="S"/>
                  <bond atomRefs2="a117 a116" order="S"/>
                  <bond atomRefs2="a121 a116" order="S"/>
                  <bond atomRefs2="a127 a120" order="S"/>
                  <bond atomRefs2="a123 a122" order="S"/>
                  <bond atomRefs2="a127 a122" order="S"/>
                  <bond atomRefs2="a124 a123" order="S"/>
                  <bond atomRefs2="a128 a123" order="S"/>
                  <bond atomRefs2="a125 a124" order="S"/>
                  <bond atomRefs2="a129 a124" order="S"/>
                  <bond atomRefs2="a126 a125" order="S"/>
                  <bond atomRefs2="a193 a125" order="S"/>
                  <bond atomRefs2="a127 a126" order="S"/>
                  <bond atomRefs2="a131 a126" order="S"/>
                  <bond atomRefs2="a132 a129" order="S"/>
                  <bond atomRefs2="a133 a129" order="S"/>
                  <bond atomRefs2="a134 a129" order="S"/>
                  <bond atomRefs2="a135 a131" order="S"/>
                  <bond atomRefs2="a136 a131" order="S"/>
                  <bond atomRefs2="a137 a131" order="S"/>
                  <bond atomRefs2="a147 a132" order="S"/>
                  <bond atomRefs2="a148 a132" order="S"/>
                  <bond atomRefs2="a149 a132" order="S"/>
                  <bond atomRefs2="a144 a134" order="S"/>
                  <bond atomRefs2="a145 a134" order="S"/>
                  <bond atomRefs2="a146 a134" order="S"/>
                  <bond atomRefs2="a141 a136" order="S"/>
                  <bond atomRefs2="a142 a136" order="S"/>
                  <bond atomRefs2="a143 a136" order="S"/>
                  <bond atomRefs2="a138 a137" order="S"/>
                  <bond atomRefs2="a139 a137" order="S"/>
                  <bond atomRefs2="a140 a137" order="S"/>
                  <bond atomRefs2="a180 a151" order="S"/>
                  <bond atomRefs2="a181 a152" order="S"/>
                  <bond atomRefs2="a181 a153" order="S"/>
                  <bond atomRefs2="a155 a154" order="S"/>
                  <bond atomRefs2="a159 a154" order="S"/>
                  <bond atomRefs2="a181 a156" order="S"/>
                  <bond atomRefs2="a160 a157" order="S"/>
                  <bond atomRefs2="a161 a157" order="S"/>
                  <bond atomRefs2="a182 a157" order="S"/>
                  <bond atomRefs2="a162 a158" order="S"/>
                  <bond atomRefs2="a163 a158" order="S"/>
                  <bond atomRefs2="a182 a158" order="S"/>
                  <bond atomRefs2="a164 a160" order="S"/>
                  <bond atomRefs2="a165 a160" order="S"/>
                  <bond atomRefs2="a164 a162" order="S"/>
                  <bond atomRefs2="a167 a166" order="S"/>
                  <bond atomRefs2="a168 a166" order="S"/>
                  <bond atomRefs2="a197 a166" order="S"/>
                  <bond atomRefs2="a169 a167" order="S"/>
                  <bond atomRefs2="a170 a167" order="S"/>
                  <bond atomRefs2="a171 a168" order="S"/>
                  <bond atomRefs2="a172 a168" order="S"/>
                  <bond atomRefs2="a173 a169" order="S"/>
                  <bond atomRefs2="a174 a169" order="S"/>
                  <bond atomRefs2="a175 a170" order="S"/>
                  <bond atomRefs2="a176 a170" order="S"/>
                  <bond atomRefs2="a177 a170" order="S"/>
                  <bond atomRefs2="a173 a171" order="S"/>
                  <bond atomRefs2="a178 a171" order="S"/>
                  <bond atomRefs2="a179 a172" order="S"/>
                  <bond atomRefs2="a180 a172" order="S"/>
                  <bond atomRefs2="a181 a172" order="S"/>
                  <bond atomRefs2="a182 a173" order="S"/>
                  <bond atomRefs2="a183 a175" order="S"/>
                  <bond atomRefs2="a184 a175" order="S"/>
                  <bond atomRefs2="a185 a175" order="S"/>
                  <bond atomRefs2="a186 a177" order="S"/>
                  <bond atomRefs2="a187 a177" order="S"/>
                  <bond atomRefs2="a188 a177" order="S"/>
                  <bond atomRefs2="a189 a180" order="S"/>
                  <bond atomRefs2="a190 a180" order="S"/>
                  <bond atomRefs2="a202 a191" order="S"/>
                  <bond atomRefs2="a250 a192" order="S"/>
                  <bond atomRefs2="a253 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="a205 a195" order="S"/>
                  <bond atomRefs2="a197 a196" order="S"/>
                  <bond atomRefs2="a201 a196" order="S"/>
                  <bond atomRefs2="a198 a197" order="S"/>
                  <bond atomRefs2="a200 a199" order="S"/>
                  <bond atomRefs2="a203 a199" order="S"/>
                  <bond atomRefs2="a204 a199" order="S"/>
                  <bond atomRefs2="a206 a201" order="S"/>
                  <bond atomRefs2="a207 a201" order="S"/>
                  <bond atomRefs2="a208 a201" order="S"/>
                  <bond atomRefs2="a210 a202" order="S"/>
                  <bond atomRefs2="a210 a209" order="S"/>
                  <bond atomRefs2="a251 a209" order="S"/>
                  <bond atomRefs2="a212 a211" order="S"/>
                  <bond atomRefs2="a234 a211" order="S"/>
                  <bond atomRefs2="a262 a212" order="S"/>
                  <bond atomRefs2="a215 a213" order="S"/>
                  <bond atomRefs2="a276 a213" order="S"/>
                  <bond atomRefs2="a230 a214" order="S"/>
                  <bond atomRefs2="a276 a214" order="S"/>
                  <bond atomRefs2="a222 a215" order="S"/>
                  <bond atomRefs2="a227 a215" order="S"/>
                  <bond atomRefs2="a221 a218" order="S"/>
                  <bond atomRefs2="a243 a218" order="S"/>
                  <bond atomRefs2="a248 a219" order="S"/>
                  <bond atomRefs2="a263 a219" order="S"/>
                  <bond atomRefs2="a234 a220" order="S"/>
                  <bond atomRefs2="a228 a221" order="S"/>
                  <bond atomRefs2="a223 a222" order="S"/>
                  <bond atomRefs2="a267 a222" order="S"/>
                  <bond atomRefs2="a280 a223" order="S"/>
                  <bond atomRefs2="a237 a224" order="S"/>
                  <bond atomRefs2="a281 a224" order="S"/>
                  <bond atomRefs2="a272 a225" order="S"/>
                  <bond atomRefs2="a266 a227" order="S"/>
                  <bond atomRefs2="a239 a228" order="S"/>
                  <bond atomRefs2="a235 a231" order="S"/>
                  <bond atomRefs2="a236 a233" order="S"/>
                  <bond atomRefs2="a240 a233" order="S"/>
                  <bond atomRefs2="a255 a233" order="S"/>
                  <bond atomRefs2="a245 a236" order="S"/>
                  <bond atomRefs2="a256 a236" order="S"/>
                  <bond atomRefs2="a239 a237" order="S"/>
                  <bond atomRefs2="a241 a240" order="S"/>
                  <bond atomRefs2="a244 a241" order="S"/>
                  <bond atomRefs2="a252 a241" order="S"/>
                  <bond atomRefs2="a250 a242" order="S"/>
                  <bond atomRefs2="a245 a244" order="S"/>
                  <bond atomRefs2="a272 a246" order="S"/>
                  <bond atomRefs2="a273 a246" order="S"/>
                  <bond atomRefs2="a248 a247" order="S"/>
                  <bond atomRefs2="a281 a249" order="S"/>
                  <bond atomRefs2="a265 a251" order="S"/>
                  <bond atomRefs2="a254 a252" order="S"/>
                  <bond atomRefs2="a258 a257" order="S"/>
                  <bond atomRefs2="a259 a258" order="S"/>
                  <bond atomRefs2="a260 a258" order="S"/>
                  <bond atomRefs2="a261 a258" order="S"/>
                  <bond atomRefs2="a266 a262" order="S"/>
                  <bond atomRefs2="a267 a262" order="S"/>
                  <bond atomRefs2="a269 a263" order="S"/>
                  <bond atomRefs2="a270 a269" order="S"/>
                  <bond atomRefs2="a275 a270" order="S"/>
                  <bond atomRefs2="a277 a275" order="S"/>
                  <bond atomRefs2="a278 a277" order="S"/>
                  <bond atomRefs2="a280 a277" order="S"/>
               </bondArray>
               <formula concise="C179H98CuN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">2351.705672</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C124H38.C53H57N2.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;1-34(2)48-30-46(44-25-21-42(22-26-44)40-17-13-11-14-18-40)31-49(35(3)4)52(48)54-38(9)29-39(10)55-53-50(36(5)6)32-47(33-51(53)37(7)8)45-27-23-43(24-28-45)41-19-15-12-16-20-41;1-2-3;/h1-38H;11-37H,1-10H3;1H3;/q;-2;;+2/rC124H38.C55H60CuN3/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;1-12-57-56-58(54-50(36(2)3)32-48(33-51(54)37(4)5)46-27-23-44(24-28-46)42-19-15-13-16-20-42)40(10)31-41(11)59(56)55-52(38(6)7)34-49(35-53(55)39(8)9)47-29-25-45(26-30-47)43-21-17-14-18-22-43/h1-38H;13-39H,1-11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:236,234,245,233,211,83,31,39,235,209,272,246,231,251,250,214,192,276,12,266,264,10,227,61,26,68,33,32,42,281,46,64,67,218,59,263,270,278,27,210,85,244,30,6,43,230,224,58,65,221,219,269,240,212,80,24,213,17,262,81,215,23,14,56,57,44,37,275,73,277,241,191,202,84,69,87,254,34,237,226,88,228,248,91,79,25,35,222,16,267,82,22,15,53,60,41,40,38,71,280,252,72,86,89,239,28,75,247,90,76,36,223,70,20,21,74,77,19,18,49,48,52,45,78;132,134,136,137,175,177,180,181,199,201,103,154,102,104,8,155,101,105,5,7,113,117,160,162,114,116,157,158,195,123,127,169,171,129,131,170,172,194,196,100,4,112,164,115,182,122,173,124,126,167,168,125,166,193,197;258,257,11;198/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)(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);;/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;11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54-1,55-1;2.2,3.1;/rA:281nHHHC3C3C3C3C3HC3N2C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HHC3C3HHC3C3C3C3C3C3HHC3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3C3C3HHHHHHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HCHCCHCHCCHHHHHHHHHHHHHHHHC3C3HC3C3HC3HC3HC3HC3C3C3C3CC3CC3HCHCHHCCC3HHHHHHHHC3C3NC3C3C3NCuCHCC3HHHHHHC3C3C3C3C3C3C3HHC3C3HC3C3C3C3HC3C3C3HC3C3HC3C3C3C3C3HC3C3C3HHC3C3C3C3C3HC3C3C3HC3HHC2CHHHC3C3C3HC3C3HC3C3HC3HHC3C3C3C3HC3C3/rB:;;;s4;;s4;s1s5;;;;s10;;s10;s14;s15;s12s16;s15;s18;s19;s16s20;s19;s22;s23;s20s24;s23;;;;;s27;;s32;;s34;s35;s32;s36;s31;s37;s40;s30;;s14s33s41;s40;s43;s42;s45;s48;;;s18s41s49;s48;;;s53;s56;s46;s58;s22s49s57;s56;s59;s46;;s64;;;s9s26s57;s6;;s70;s69;s37s71;s70;;s74;s76;s45s71s77;s76;s79;s80;s53s77s81;s80;s25;s84;s72;s43s86;s65s75;s34s88;s38s89;s90;;;;;;s31;;s39;;s100;s101;s102;s103;s100s104;s101;s102;s103;s104;s105;;s100;s112;s113;s114;s115;s111s112s116;s113;s114;;s116;s115;s122;s123;s124;s125;s120s122s126;s123;s124;s5;s126;s129;s129;s129;s131;s131;s131;s137;s137;s137;s136;s136;s136;s134;s134;s134;s132;s132;s132;s7;;;;s8;s2s7s154;;;;s154;s157;s157;s3s158;s158;s4s160s162;s160;;s166;s166;s167;s167;s168;s168;s169s171;s169;s170;s170;s170;s171;s172;s151s172;s152s153s156s172;s157s158s173;s175;s175;s175;s177;s177;s177;s180;s180;s27s69;s24;s125;s193;s194;s195;s166s196;s11s193s197;s194;s199;s196;s87s191;s199;s199;s195;s201;s201;s201;s98;s39s202s209;s95;s79s211;s35;s54;s213;s33;s64;s65;s59;;s67s218;s215;s36s222;s67;;s28s58s86;s92s215;s75s221;s10;s34s64s214;s6s66;s67;;s83s211s220;s27s96s231;s233;s72s224;s12;s28s228s237;s17s233;s240;;s218;s42s241;s50s236s244;s30;s75s91;s28s219s247;;s85s192s242;s43s209;s21s241;s192;s30s84s252;s233;s236;s11;s257;s258;s258;s258;s212;s51s219;s29s61s81;s251;s93s227s262;s74s222s262;s83;s91s263;s55s269;s32;s85s225s246;s246;s61;s38s270;s94s213s214;s275;s13s73s277;s26;s70s223s277;s6s224s249;/rC:2.2659,-12.7156,6.429;3.5837,-12.2836,2.3579;1.9321,-7.9088,2.8814;2.822,-9.8554,4.6312;2.4828,-10.6963,5.7083;6.4787,-11.0698,0;3.2069,-10.4455,3.4172;2.5338,-12.0832,5.5798;-5.9246,9.5617,0;-8.6087,.0528,0;-1.6573,.1691,5.2367;-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;-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;-9.103,5.5461,4.4406;-10.0499,5.2016,5.424;-11.3868,5.5739,5.295;-11.8041,6.3036,4.1794;-10.8746,6.6506,3.1983;-9.5382,6.2673,3.317;-9.7344,4.6245,6.2955;-12.1032,5.2971,6.0718;-12.8471,6.6073,4.0764;-11.1959,7.2491,2.3491;-8.8139,6.5668,2.558;-7.2619,4.582,2.6125;-7.6813,5.1943,4.6444;-7.1221,5.3348,5.9264;-5.8106,4.9639,6.1817;-4.9892,4.4289,5.1713;-5.5307,4.3381,3.8728;-6.852,4.7132,3.6157;-7.7202,5.7665,6.7309;-5.4015,5.1128,7.1822;-4.2852,3.1586,7.4222;-4.9297,3.9324,3.0549;-3.634,3.9602,5.5282;-2.5285,4.125,4.6795;-1.2543,3.6791,5.0407;-1.0832,3.0236,6.2844;-2.1809,2.8529,7.1598;-3.4292,3.3256,6.7668;-2.6709,4.6315,3.7233;-.0717,3.8137,4.0972;2.159,-10.2552,6.6528;-1.9898,2.1376,8.4869;.0341,2.565,3.2106;.8434,3.8318,4.7091;-.0977,5.1047,3.2732;-1.0181,1.6187,8.4335;-3.0601,1.0706,8.7501;-1.9044,3.1478,9.6446;-1.0869,3.8656,9.4823;-1.718,2.6282,10.5984;-2.8435,3.7179,9.735;-4.0529,1.5189,8.9163;-2.8003,.4947,9.6525;-3.1281,.3747,7.9;.8279,5.1989,2.6852;-.1902,5.9883,3.9236;-.9361,5.1187,2.5616;.9168,2.6259,2.5564;-.8626,2.458,2.5811;.1308,1.6622,3.8266;3.502,-9.8102,2.5821;3.1339,-2.9815,9.7432;-.5729,-1.4283,8.0848;-.4622,-1.7488,9.8375;2.9236,-12.6583,4.3678;3.26,-11.8341,3.2924;-.5219,-3.1125,8.6789;3.1465,-6.4767,6.2729;2.1908,-6.1427,4.0866;2.9682,-13.7437,4.2612;3.2436,-7.8381,6.0238;3.5295,-6.0786,7.2141;2.294,-7.5114,3.833;1.7487,-5.4951,3.3259;2.7906,-8.3897,4.8131;3.6982,-8.4878,6.7738;1.9998,-1.4804,6.3641;2.4007,-1.8172,5.0546;1.8418,-2.4789,7.3483;2.5875,-3.1588,4.7233;2.5195,-.7352,4.0042;2.0356,-3.8091,6.9783;1.4038,-2.0883,8.7488;2.4024,-4.176,5.6698;2.8998,-3.4229,3.7106;3.8299,-.8079,3.2137;2.4926,.238,4.5191;1.2848,-.8072,3.0971;1.8691,-4.5939,7.717;1.7288,-1.047,8.9112;2.0378,-2.9511,9.8472;-.1327,-2.0946,8.8448;2.5853,-5.6008,5.3265;3.9325,.0767,2.5696;3.8688,-1.6975,2.5672;4.6982,-.8437,3.8895;1.2772,.0244,2.3813;.3597,-.7504,3.6921;1.2695,-1.7589,2.5456;1.6633,-3.9868,9.8216;1.7944,-2.5369,10.8382;4.3332,-12.3054,0;-10.7449,8.6215,0;.1021,2.3165,6.5567;1.2008,2.8497,7.0742;2.3711,2.095,7.3138;2.5997,.7247,7.0871;1.6646,-.1324,6.6568;-.0644,.3947,6.1309;1.2162,4.323,7.4096;.3596,4.5753,8.0517;3.9936,.1909,7.3172;2.9047,-12.3082,0;1.1113,4.9293,6.4957;2.144,4.6147,7.918;3.2197,2.6527,7.7067;4.4152,-.1741,6.3665;3.9797,-.6703,8.0036;4.6592,.9622,7.7242;.7626,-13.5221,0;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;-2.5467,.4958,4.5576;-3.6289,.9204,3.7068;-4.1877,1.7276,4.2037;-4.3101,.0836,3.4924;-3.2219,1.2999,2.7577;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;/R:/0/N:236,234,245,233,211,83,31,39,235,209,272,246,231,251,250,214,192,276,12,266,264,10,227,61,26,68,33,32,42,281,46,64,67,218,59,263,270,278,27,210,85,244,30,6,43,230,224,58,65,221,219,269,240,212,80,24,213,17,262,81,215,23,14,56,57,44,37,275,73,277,241,191,202,84,69,87,254,34,237,226,88,228,248,91,79,25,35,222,16,267,82,22,15,53,60,41,40,38,71,280,252,72,86,89,239,28,75,247,90,76,36,223,70,20,21,74,77,19,18,49,48,52,45,78;258,132,134,136,137,175,177,180,181,199,201,257,103,154,102,104,8,155,101,105,5,7,113,117,160,162,114,116,157,158,195,123,127,169,171,129,131,170,172,194,196,100,4,112,164,115,182,122,173,124,126,167,168,125,166,198,11,193,197/E:;(2,3,4,5,6,7,8,9)(10,11)(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)(58,59)/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;12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.2</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">32.60000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">2.53000</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">5516.71579251</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">18154.42657278</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Methanol</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="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="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="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>
               <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 2.26592673444747 -12.71552337919429 6.42895879637051 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.58367097219341 -12.28358812841115 2.35786728123814 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.93207141335324 -7.90876797695086 2.88141454709035 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.82195005720674 -9.85535597107552 4.6312061808598 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.48278888353212 -10.69629141181261 5.70826937029014 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47870902873897 -11.06970970784537 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.20681370184485 -10.44550886133591 3.41715194496885 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.53377695771361 -12.08310117680553 5.57976540301069 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -5.92461425884682 9.561630308138909 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.608697948324391 0.05282066998972 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N -1.65725383446532 0.16906044719006 5.23667736616108 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.98772176805597 0.05588334998912 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.94012409962237 -0.88938389982689 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.86834561846849 1.24784528975712 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.573607028331219 2.48082432951713 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00487163805263 2.48261343951678 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.72178792791309 1.25223991975626 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.85388342847131 3.71674381927657 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.561575888333561 4.94145948903819 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.994612528054629 4.94511741903747 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70862493791565 3.72509576927494 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.84741253847256 6.17822902879746 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -8.554757548334891 7.41404717855692 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.00339491805292 7.42124936855552 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.70434191791649 6.18612106879592 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.81371636847912 8.6076150383246 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.04633639901777 -13.54337951736389 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.89217103943706 -7.39817210856001 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.63105542968253 9.551081988140959 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.28259317722001 4.96764938903309 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.31843654915945 -14.7475895671295 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.31011299916107 0.04479793999128 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.68783849889291 0.04697621999086 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.00574604902567 -1.25745577975525 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29490298916403 -0.02730441999469 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.8611810694431 -0.02509588999512 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.57033761930506 1.23855380975893 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.15461381958062 -1.25531687975566 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.9289692294299 -14.75022015712899 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.27634594916764 2.47200572951885 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.70774644888903 2.47546326951817 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.97516429708521 3.7633172392675 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.75428410985318 -11.08109381784316 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.42077715875025 1.24554590975756 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.55958560930716 3.70771529927832 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.06748205998687 -9.872768198078351 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06722908687265 3.771029249266 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.26958603916896 4.93003974904041 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.70398984888976 4.93426437903959 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.10506804686528 1.32698949974171 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.03723559979811 -4.94635704903723 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.42007158875039 3.71357521927718 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.55054075930892 6.16624057879979 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.222495338399559 -0.010271529998 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.03159202979921 -2.53417934950674 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.25701382917141 7.39819070856 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.70398034888977 7.4023241985592 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74627693985474 -8.630446628320151 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05884436998855 -7.40930112855784 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.41650089875108 6.17305155879847 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.51924431931501 8.59463256832713 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.03306213979892 -7.41084631855754 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.0244220498006 -9.87545758807782 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.13441667861134 -2.4742654295184 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.45680572874324 -3.71229185927743 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.256564408392929 -12.32553824760094 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.15730515860689 -7.39414264856079 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.43585270874731 8.60188926832571 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.03913667901917 -11.07696713784396 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.01328532999741 2.45873239952143 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.41162190972524 2.47083286951907 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.32975364915725 -9.84874198808302 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.11912286958753 1.23563092975949 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.72868719985817 3.69048132928168 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.31624836915988 -4.94224410903803 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.0221156399957 4.91968286904242 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.40785600972597 4.92470350904145 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.12400188958658 3.70467709927892 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74248442985548 6.15579946880182 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.04189456999185 7.39765005856011 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.40980006972559 7.39403154856081 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.11985264958739 6.16477664880008 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.7739092298493599 8.592534208327541 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.13103907763879 6.18488141879616 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.8487194574991 7.41675471855639 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.89803139943592 -9.85183252808242 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.19387766957298 -11.08245368784289 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.01473132902392 -3.71067751927775 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.3027669891625 -2.48576419951617 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87015565944135 -2.48498756951632 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.17742029957618 -3.71771539927638 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 6.06322218881984 3.71101975927768 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.87382492905135 5.77844066887527 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.00819338863591 2.08778754959363 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.94333255923246 7.41111638855749 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 7.02442843863275 -14.45794773718588 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.86095508905385 -15.695493876945 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.22159225995687 -14.47083228718337 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.3900581495348 -15.70016787694409 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.102960535345179 5.54604737442341 4.44056895486848 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.04990743449172 5.20161211465453 5.42394503704898 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -11.38676207941916 5.57396087264648 5.29503296977724 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -11.8040727760523 6.30353054325238 4.17938332711235 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.87455129852611 6.65050952769186 3.19835651782429 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -9.53816103872332 6.26720088478777 3.31703408832017 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -9.734375547800409 4.62449390255884 6.29548601797797 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.10314083022204 5.29715169757885 6.07177645547318 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.84697108894676 6.607223328253 4.07644167749978 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -11.19589159940128 7.2490471834249 2.34909477667953 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.813849203199119 6.56671251043834 2.55797514665611 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -7.26183653333625 4.58198866821328 2.61258788689795 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.68128281696078 5.19430823836317 4.64438049831417 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -7.12205809445068 5.33473982813266 5.92639564462653 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.81060699886554 4.96382503737546 6.1816827935113 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -4.98923084601404 4.42884726692869 5.17133309550484 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -5.53068334686832 4.33804726511244 3.87282675249137 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -6.85192111158702 4.71320821316222 3.61569757430083 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -7.7201541539979 5.76651685323647 6.73086262078055 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -5.40142086681009 5.11275719791979 7.18218894787134 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.28518818796711 3.15858996581053 7.42212258172672 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.92963412467844 3.93233847068428 3.05494748527243 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.63393662291682 3.96018245067496 5.52817999809406 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.52844744045359 4.12494343762359 4.67949553018566 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.25429652325765 3.67910286049673 5.04068370414173 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.08329367967676 3.02363126037592 6.28436237779056 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.18088632845247 2.85289072986922 7.15974070346163 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.42919925662829 3.32564010947144 6.76671739158341 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.67093372391934 4.63142219383306 3.72330982308295 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.07169292461262999 3.81366864323497 4.09720817190781 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.15897524500733 -10.25512691264869 6.6527611171161 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.98977847066809 2.13753818475243 8.486807130396739 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.03406789700578 2.56492491298581 3.21054407556658 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.8434419565372701 3.83173975233414 4.70912200267083 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.09776028116997 5.10471542813813 3.27316641085692 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.01807229212613 1.61872555732964 8.433497106941619 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.0600531333643 1.07065469466602 8.75005135989444 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -1.90442114745478 3.14783408928348 9.64460281928914 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.08689124284697 3.86552426857485 9.482307039789401 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.71799284542336 2.62821002568593 10.59838739556275 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.84348064320364 3.71792319795948 9.73501272421098 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.05291080685818 1.51887696588933 8.916288761969501 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -2.80033411211689 0.49469836070591 9.65249507075375 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.12806529167003 0.37467961003775 7.90001059401254 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.82792069524706 5.19884939049034 2.68512661077851 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.19023595608548 5.9882285180146 3.92360914193608 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.93613020736998 5.11868671949243 2.56158042953253 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.9168016929472 2.62585237333507 2.55643707715293 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.86263111137264 2.45800175132417 2.58106853475107 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.13078503652603 1.66221836239549 3.82655767542457 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.50198302570129 -9.81020315321236 2.58207847153648 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.13385482483465 -2.98151340436385 9.743162255146959 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.57287107976277 -1.42831716168745 8.08477302814652 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.46215431410769 -1.74875663205959 9.83746701752138 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.92354553489792 -12.65817872852152 4.36774798400639 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.2599458617504 -11.83404726503299 3.29244469792321 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -0.521926687681 -3.11243498817295 8.678877449420961 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.14646148367666 -6.47668158561114 6.2728985805586 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.1907322692139 -6.14267238675059 4.08664526653957 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.96814863045649 -13.74364864917613 4.26117733018648 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.24359978540791 -7.83807793338588 6.02372259405529 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.52950332305943 -6.07853135317295 7.2140059942259 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.29394596819517 -7.51130407215291 3.8329953779872 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.74866769893592 -5.49508711487807 3.32593622052622 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.79061852516106 -8.38964915741289 4.81303766905981 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.69823436215569 -8.487759329584019 6.77378178330927 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.99980103996534 -1.48052030661389 6.36408280588473 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.40068299893706 -1.81719144979983 5.05459012934595 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.84183927411363 -2.478850805657 7.3482053428996 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.58752151871376 -3.15880590036724 4.72333095815651 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.51951706067449 -0.73520397630081 4.00417655457959 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.03561809777897 -3.8091137937151 6.9782239746537 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.40376509595417 -2.08831223354614 8.748716382668761 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.40242104979768 -4.1759821583774 5.66976619715208 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.89976613890698 -3.42292307737961 3.71056675711008 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.82984337415901 -0.80791392558806 3.21370937331202 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.49262885056816 0.23799458857593 4.5191289143262 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.28480832111556 -0.80716441399266 3.09711451971784 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.86912862101218 -4.59383823378874 7.71695143520033 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.72879036522799 -1.04695215146212 8.9111328673618 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.03780440233345 -2.9511170067313 9.84712004514563 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -0.13273958247519 -2.09460967055415 8.844812984605181 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.58525638231887 -5.60079961294298 5.32643089072381 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.93251291835791 0.07669556583461 2.56955162627706 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.86876146399956 -1.69752095670701 2.56724192010905 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.69813691531354 -0.84370265804828 3.88944421221696 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.27721501140007 0.02443631346102 2.38126470466995 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.35972289535524 -0.75045318410669 3.69204439849016 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.26948234904872 -1.75890152191676 2.54564874542899 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.66329207342104 -3.98677909422285 9.82156185427074 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.79438837068547 -2.53690928258391 10.83819522906528 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.33320687915658 -12.30533407760487 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -10.74482816790861 8.62141200832192 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N 0.10209047472039 2.31648010396836 6.5566452666847 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.20084562763682 2.84970202304668 7.07416945746245 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.37111232677251 2.09498294938275 7.31373568818982 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.59959931221463 0.72469577516936 7.08710289186128 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        N 1.66460613580455 -0.13237863934938 6.65676624252374 adf.R=1.83</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Cu -0.06436980072831 0.39468618774432 6.13092266520334 adf.R=1.883</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 1.21625264149001 4.32302769838795 7.40954467093969 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.35964278896869 4.57528725822278 8.051602259357271 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 3.99360892877733 0.19092129122462 7.31719791042264 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.90472041943462 -12.30817003760432 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 1.11129532579974 4.92928379381898 6.49568368987718 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.14399592050017 4.61466201722414 7.91795986642942 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.21963618506481 2.65265566294903 7.70660941181603 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.41513077463314 -0.17411161893192 6.36647605756544 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 3.97964872622514 -0.67025457749225 8.00349334351405 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 4.65916178841187 0.96216250650029 7.72418919782694 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.76262506985156 -13.52200157736806 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.19644604957248 -13.54874799736285 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.85630898944404 7.38416430856273 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16993607957764 6.1559432988018 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.01408028902405 1.19801942976681 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.13094750861202 -0.01639394999681 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.2996896991631 2.43158327952671 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -6.19744321879372 -0.9136647498221599 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.226199168398839 -2.46333947952053 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.14759401860878 -4.93252653903992 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.73908795985614 -6.17768881879756 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 2.71403656947174 9.527107578145619 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47040948874059 -6.16469931880009 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87001760944137 2.43636858952578 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.15382685958078 1.21201134976409 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.4760042687395 -8.61826949832253 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.81036193711729 8.35493086837378 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18832751957406 -8.627441568320741 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.97677754903131 3.6749630392847 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.02686445902156 -6.1667416287997 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.10405602842261 -0.91065662982275 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44433021874567 -1.26766019975326 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16453682860548 -12.33045398759998 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.249257058394351 -7.39104688856139 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.93251075748279 0.07361573998567 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16530426957854 8.58414842832917 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.47995645873873 -13.5109963673702 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.33322899721016 0.10126521998029 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 5.03377737902022 -8.621525608321891 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.49955099795635 -0.90418507982401 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.32390657915839 -7.39486400856065 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.17764275762972 1.25329472975606 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.86409239749611 2.50277021951286 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.66804696753427 9.56934918813741 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.239490778396251 -4.92413318904156 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.3001342572166 2.52611114950831 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -15.01370202707771 1.30407015974617 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.96925912708636 6.2257841387882 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.88619304943823 -4.94525031903745 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.18240874957521 -6.17290813879849 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 8.252188128393779 -9.85727267808136 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.12596290763978 8.621810228321831 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.0734595599857 -12.3442235375973 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.14217183763663 3.72715047927454 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -10.23345304800814 9.58156047813503 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -12.84459811749991 4.95646853903527 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -12.44085085757849 -0.89726921982535 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -14.88560592710264 -0.83995554983651 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.54671199967936 0.49583710534348 4.55759977158756 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -3.62893062790667 0.9203250045604 3.70682522362454 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.18771038434108 1.72760952206676 4.20362782166392 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.31010496512649 0.08357518373395 3.49240237977786 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.22194523154527 1.29983926480643 2.757669399603 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.87906838943961 4.9002761390462 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05473827998935 -4.94740924903703 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -2.14245743958299 8.59148271832774 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -1.01857501980174 -12.34292537759755 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 4.29452838916411 4.85875678905428 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 2.16147315957929 3.68185143928336 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H 0.26593924994824 9.553584058140469 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.74050125985587 -3.72725729927452 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.05556576998918 -2.4902002195153 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -3.80821097925876 -0.9198725798209501 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C -14.27951116722061 7.4007866585595 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -16.06116784687383 6.22243761878885 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -4.02394587921677 9.55763020813969 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.71591388986065 -1.27211139975239 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 6.44234173874605 1.15934493977434 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 -1.39443946972858 0.04607193999103 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        H -8.31826394838092 9.57123177813704 0.0 region=Region_1 adf.R=1.30</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 0.724391609859 1.22076180976239 0.0 region=Region_1 adf.R=2.00</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C 7.16025885860631 -9.858295328081169 0.0 region=Region_1 adf.R=2.00</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">         1 8 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         2 155 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         3 162 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 5 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 7 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         4 164 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 8 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         5 130 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 69 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 231 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         6 281 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 150 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         7 155 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         8 154 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         9 68 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         10 12 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         10 14 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         10 229 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         11 257 3.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         12 17 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         12 238 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         13 278 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         14 15 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         14 44 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         15 16 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         15 18 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         16 17 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         16 21 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         17 240 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         18 19 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         18 52 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         19 20 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         19 22 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         20 21 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         20 25 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         21 252 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         22 23 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         22 60 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         23 24 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         23 26 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         24 25 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         24 192 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         25 84 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         26 68 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         26 279 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         27 31 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         27 191 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         27 235 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         28 226 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         28 239 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         28 248 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         29 264 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 42 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 246 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         30 254 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 39 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         31 97 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 33 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 37 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         32 271 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 44 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         33 216 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 35 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 89 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         34 230 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 36 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         35 213 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         36 38 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         36 223 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         37 40 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         37 73 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         38 90 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         38 275 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         39 99 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         39 210 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         40 41 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         40 45 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         41 44 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         41 52 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 47 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 244 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 46 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 87 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         43 251 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         45 48 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         45 78 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         46 58 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         46 63 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         48 49 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         48 53 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         49 52 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         49 60 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         50 245 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         51 263 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         53 56 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         53 82 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         54 214 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         55 270 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         56 57 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         56 61 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         57 60 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         57 68 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 59 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         58 226 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         59 62 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         59 219 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         61 264 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         61 274 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         64 65 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         64 217 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         64 230 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         65 88 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         65 218 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         66 231 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 221 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 224 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 232 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 72 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         69 191 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         70 71 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         70 74 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         70 280 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         71 73 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         71 78 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 86 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 237 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 278 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         74 76 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         74 267 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         75 88 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         75 228 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         75 247 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         76 77 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         76 79 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         77 78 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         77 82 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         79 80 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         79 212 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 81 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         80 83 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         81 82 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         81 264 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         83 234 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         83 268 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         84 85 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         84 254 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         85 250 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         85 272 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         86 87 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         86 226 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         87 202 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         88 89 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         89 90 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         90 91 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         91 247 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         91 269 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         92 227 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         93 266 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         94 276 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         95 211 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         96 235 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         98 209 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         100 101 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         100 105 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         100 112 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         101 102 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         101 106 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         102 103 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         102 107 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         103 104 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         103 108 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         104 105 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         104 109 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         105 110 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         111 117 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         112 113 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         112 117 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         113 114 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         113 118 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         114 115 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         114 119 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         115 116 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         115 122 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         116 117 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         116 121 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         120 127 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         122 123 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         122 127 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         123 124 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         123 128 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         124 125 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         124 129 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         125 126 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         125 193 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         126 127 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         126 131 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         129 132 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         129 133 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         129 134 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         131 135 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         131 136 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         131 137 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         132 147 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         132 148 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         132 149 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         134 144 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         134 145 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         134 146 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         136 141 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         136 142 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         136 143 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         137 138 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         137 139 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         137 140 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         151 180 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         152 181 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         153 181 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         154 155 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         154 159 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         156 181 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         157 160 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         157 161 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         157 182 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         158 162 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         158 163 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         158 182 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         160 164 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         160 165 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         162 164 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         166 167 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         166 168 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         166 197 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         167 169 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         167 170 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         168 171 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         168 172 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         169 173 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         169 174 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         170 175 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         170 176 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         170 177 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         171 173 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         171 178 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         172 179 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         172 180 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         172 181 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         173 182 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         175 183 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         175 184 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         175 185 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         177 186 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         177 187 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         177 188 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         180 189 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         180 190 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         191 202 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         192 250 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         192 253 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         193 194 1.5</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">         195 205 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         196 197 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         196 201 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         198 11 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         198 193 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         198 197 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         199 200 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         199 203 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         199 204 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         201 206 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         201 207 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         201 208 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         202 210 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         209 210 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         209 251 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         211 212 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         211 234 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         212 262 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         213 215 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         213 276 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         214 230 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         214 276 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         215 222 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         215 227 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         218 221 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         218 243 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         219 248 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         219 263 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 234 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         221 228 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 223 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 267 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         223 280 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         224 237 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         224 281 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         225 272 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 266 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 239 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         231 235 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         233 236 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         233 240 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         233 255 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         236 245 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         236 256 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         237 239 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         240 241 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         241 244 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         241 252 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         242 250 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         244 245 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         246 272 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         246 273 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         247 248 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         249 281 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         251 265 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         252 254 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         257 258 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         258 259 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         258 260 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         258 261 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         262 266 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         262 267 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         263 269 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         269 270 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         270 275 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         275 277 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         277 278 2.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         277 280 1.0</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=Methanol 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="2.265908"
                        y3="-12.715593"
                        z3="6.428966"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.583730"
                        y3="-12.283647"
                        z3="2.357870"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.932105"
                        y3="-7.908801"
                        z3="2.881400"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.821975"
                        y3="-9.855405"
                        z3="4.631214"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.482780"
                        y3="-10.696320"
                        z3="5.708297"/>
                  <atom elementType="C"
                        id="a6"
                        x3="6.478743"
                        y3="-11.069768"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.206869"
                        y3="-10.445545"
                        z3="3.417151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.533764"
                        y3="-12.083165"
                        z3="5.579791"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-5.924645"
                        y3="9.561681"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-8.608743"
                        y3="0.052821"
                        z3="0.000000"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.657270"
                        y3="0.169067"
                        z3="5.236685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-9.987774"
                        y3="0.055884"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.940134"
                        y3="-0.889389"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.868387"
                        y3="1.247852"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-8.573652"
                        y3="2.480837"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-10.004924"
                        y3="2.482627"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-10.721844"
                        y3="1.252247"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.853925"
                        y3="3.716763"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-8.561621"
                        y3="4.941486"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-9.994665"
                        y3="4.945143"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-10.708681"
                        y3="3.725115"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.847454"
                        y3="6.178262"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-8.554803"
                        y3="7.414086"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-10.003448"
                        y3="7.421288"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-10.704398"
                        y3="6.186154"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.813758"
                        y3="8.607660"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.046363"
                        y3="-13.543451"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.892186"
                        y3="-7.398211"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.631064"
                        y3="9.551132"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-14.282668"
                        y3="4.967676"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.318459"
                        y3="-14.747667"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.310136"
                        y3="0.044798"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.687868"
                        y3="0.046976"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.005772"
                        y3="-1.257462"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.294926"
                        y3="-0.027305"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a36"
                        x3="2.861196"
                        y3="-0.025096"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-3.570356"
                        y3="1.238560"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a38"
                        x3="2.154625"
                        y3="-1.255323"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.928985"
                        y3="-14.750298"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-4.276368"
                        y3="2.472019"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-5.707777"
                        y3="2.475476"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-14.975243"
                        y3="3.763337"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a43"
                        x3="0.754288"
                        y3="-11.081152"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-6.420811"
                        y3="1.245552"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-3.559604"
                        y3="3.707735"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.067482"
                        y3="-9.872820"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-16.067314"
                        y3="3.771049"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-4.269609"
                        y3="4.930066"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-5.704020"
                        y3="4.934290"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-16.105153"
                        y3="1.326996"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.037241"
                        y3="-4.946383"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-6.420105"
                        y3="3.713595"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-3.550559"
                        y3="6.166273"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.222539"
                        y3="-0.010272"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.031597"
                        y3="-2.534193"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-4.257036"
                        y3="7.398230"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a57"
                        x3="-5.704010"
                        y3="7.402363"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a58"
                        x3="0.746281"
                        y3="-8.630492"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a59"
                        x3="0.058845"
                        y3="-7.409340"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-6.416535"
                        y3="6.173084"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a61"
                        x3="-3.519263"
                        y3="8.594678"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-1.033068"
                        y3="-7.410885"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-1.024427"
                        y3="-9.875510"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a64"
                        x3="7.134454"
                        y3="-2.474278"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a65"
                        x3="6.456840"
                        y3="-3.712311"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a66"
                        x3="8.256608"
                        y3="-12.325603"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a67"
                        x3="7.157343"
                        y3="-7.394182"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a68"
                        x3="-6.435887"
                        y3="8.601935"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a69"
                        x3="5.039163"
                        y3="-11.077026"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a70"
                        x3="0.013285"
                        y3="2.458745"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a71"
                        x3="-1.411629"
                        y3="2.470846"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a72"
                        x3="4.329776"
                        y3="-9.848794"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a73"
                        x3="-2.119134"
                        y3="1.235637"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a74"
                        x3="0.728691"
                        y3="3.690501"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a75"
                        x3="4.316271"
                        y3="-4.942270"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a76"
                        x3="0.022116"
                        y3="4.919709"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a77"
                        x3="-1.407863"
                        y3="4.924729"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a78"
                        x3="-2.124013"
                        y3="3.704697"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a79"
                        x3="0.742488"
                        y3="6.155832"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a80"
                        x3="0.041895"
                        y3="7.397689"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a81"
                        x3="-1.409807"
                        y3="7.394071"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a82"
                        x3="-2.119864"
                        y3="6.164809"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a83"
                        x3="0.773913"
                        y3="8.592579"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a84"
                        x3="-12.131103"
                        y3="6.184914"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a85"
                        x3="-12.848787"
                        y3="7.416794"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a86"
                        x3="2.898047"
                        y3="-9.851884"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a87"
                        x3="2.193889"
                        y3="-11.082512"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a88"
                        x3="5.014758"
                        y3="-3.710697"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a89"
                        x3="4.302790"
                        y3="-2.485777"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a90"
                        x3="2.870171"
                        y3="-2.485001"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a91"
                        x3="2.177432"
                        y3="-3.717735"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a92"
                        x3="6.063254"
                        y3="3.711039"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a93"
                        x3="4.873851"
                        y3="5.778471"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a94"
                        x3="7.008230"
                        y3="2.087799"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a95"
                        x3="3.943353"
                        y3="7.411155"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a96"
                        x3="7.024465"
                        y3="-14.458024"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a97"
                        x3="4.860981"
                        y3="-15.695577"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a98"
                        x3="0.221593"
                        y3="-14.470909"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a99"
                        x3="2.390071"
                        y3="-15.700251"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a100"
                        x3="-9.103011"
                        y3="5.546081"
                        z3="4.440560"/>
                  <atom elementType="C"
                        id="a101"
                        x3="-10.049940"
                        y3="5.201595"
                        z3="5.423959"/>
                  <atom elementType="C"
                        id="a102"
                        x3="-11.386834"
                        y3="5.573945"
                        z3="5.295048"/>
                  <atom elementType="C"
                        id="a103"
                        x3="-11.804141"
                        y3="6.303562"
                        z3="4.179368"/>
                  <atom elementType="C"
                        id="a104"
                        x3="-10.874593"
                        y3="6.650569"
                        z3="3.198337"/>
                  <atom elementType="C"
                        id="a105"
                        x3="-9.538199"
                        y3="6.267259"
                        z3="3.317020"/>
                  <atom elementType="H"
                        id="a106"
                        x3="-9.734430"
                        y3="4.624497"
                        z3="6.295482"/>
                  <atom elementType="H"
                        id="a107"
                        x3="-12.103205"
                        y3="5.297138"
                        z3="6.071760"/>
                  <atom elementType="H"
                        id="a108"
                        x3="-12.847073"
                        y3="6.607256"
                        z3="4.076440"/>
                  <atom elementType="H"
                        id="a109"
                        x3="-11.195950"
                        y3="7.249112"
                        z3="2.349108"/>
                  <atom elementType="H"
                        id="a110"
                        x3="-8.813901"
                        y3="6.566777"
                        z3="2.557986"/>
                  <atom elementType="H"
                        id="a111"
                        x3="-7.261866"
                        y3="4.582022"
                        z3="2.612549"/>
                  <atom elementType="C"
                        id="a112"
                        x3="-7.681307"
                        y3="5.194330"
                        z3="4.644391"/>
                  <atom elementType="C"
                        id="a113"
                        x3="-7.122115"
                        y3="5.334780"
                        z3="5.926429"/>
                  <atom elementType="C"
                        id="a114"
                        x3="-5.810625"
                        y3="4.963860"
                        z3="6.181702"/>
                  <atom elementType="C"
                        id="a115"
                        x3="-4.989223"
                        y3="4.428866"
                        z3="5.171346"/>
                  <atom elementType="C"
                        id="a116"
                        x3="-5.530688"
                        y3="4.338076"
                        z3="3.872805"/>
                  <atom elementType="C"
                        id="a117"
                        x3="-6.851957"
                        y3="4.713236"
                        z3="3.615671"/>
                  <atom elementType="H"
                        id="a118"
                        x3="-7.720207"
                        y3="5.766541"
                        z3="6.730899"/>
                  <atom elementType="H"
                        id="a119"
                        x3="-5.401470"
                        y3="5.112777"
                        z3="7.182221"/>
                  <atom elementType="H"
                        id="a120"
                        x3="-4.285220"
                        y3="3.158619"
                        z3="7.422157"/>
                  <atom elementType="H"
                        id="a121"
                        x3="-4.929651"
                        y3="3.932367"
                        z3="3.054939"/>
                  <atom elementType="C"
                        id="a122"
                        x3="-3.633961"
                        y3="3.960204"
                        z3="5.528183"/>
                  <atom elementType="C"
                        id="a123"
                        x3="-2.528454"
                        y3="4.124972"
                        z3="4.679512"/>
                  <atom elementType="C"
                        id="a124"
                        x3="-1.254274"
                        y3="3.679117"
                        z3="5.040699"/>
                  <atom elementType="C"
                        id="a125"
                        x3="-1.083240"
                        y3="3.023631"
                        z3="6.284400"/>
                  <atom elementType="C"
                        id="a126"
                        x3="-2.180885"
                        y3="2.852904"
                        z3="7.159770"/>
                  <atom elementType="C"
                        id="a127"
                        x3="-3.429238"
                        y3="3.325650"
                        z3="6.766750"/>
                  <atom elementType="H"
                        id="a128"
                        x3="-2.670934"
                        y3="4.631450"
                        z3="3.723309"/>
                  <atom elementType="C"
                        id="a129"
                        x3="-0.071663"
                        y3="3.813684"
                        z3="4.097228"/>
                  <atom elementType="H"
                        id="a130"
                        x3="2.158957"
                        y3="-10.255187"
                        z3="6.652785"/>
                  <atom elementType="C"
                        id="a131"
                        x3="-1.989803"
                        y3="2.137559"
                        z3="8.486852"/>
                  <atom elementType="C"
                        id="a132"
                        x3="0.034082"
                        y3="2.564950"
                        z3="3.210570"/>
                  <atom elementType="H"
                        id="a133"
                        x3="0.843442"
                        y3="3.831783"
                        z3="4.709140"/>
                  <atom elementType="C"
                        id="a134"
                        x3="-0.097736"
                        y3="5.104743"
                        z3="3.273169"/>
                  <atom elementType="H"
                        id="a135"
                        x3="-1.018088"
                        y3="1.618749"
                        z3="8.433524"/>
                  <atom elementType="C"
                        id="a136"
                        x3="-3.060068"
                        y3="1.070636"
                        z3="8.750079"/>
                  <atom elementType="C"
                        id="a137"
                        x3="-1.904440"
                        y3="3.147847"
                        z3="9.644635"/>
                  <atom elementType="H"
                        id="a138"
                        x3="-1.086912"
                        y3="3.865559"
                        z3="9.482340"/>
                  <atom elementType="H"
                        id="a139"
                        x3="-1.718045"
                        y3="2.628219"
                        z3="10.598426"/>
                  <atom elementType="H"
                        id="a140"
                        x3="-2.843542"
                        y3="3.717912"
                        z3="9.735047"/>
                  <atom elementType="H"
                        id="a141"
                        x3="-4.052941"
                        y3="1.518878"
                        z3="8.916275"/>
                  <atom elementType="H"
                        id="a142"
                        x3="-2.800349"
                        y3="0.494690"
                        z3="9.652506"/>
                  <atom elementType="H"
                        id="a143"
                        x3="-3.128070"
                        y3="0.374675"
                        z3="7.900003"/>
                  <atom elementType="H"
                        id="a144"
                        x3="0.827943"
                        y3="5.198877"
                        z3="2.685150"/>
                  <atom elementType="H"
                        id="a145"
                        x3="-0.190221"
                        y3="5.988275"
                        z3="3.923643"/>
                  <atom elementType="H"
                        id="a146"
                        x3="-0.936134"
                        y3="5.118719"
                        z3="2.561591"/>
                  <atom elementType="H"
                        id="a147"
                        x3="0.916818"
                        y3="2.625861"
                        z3="2.556450"/>
                  <atom elementType="H"
                        id="a148"
                        x3="-0.862616"
                        y3="2.458010"
                        z3="2.581074"/>
                  <atom elementType="H"
                        id="a149"
                        x3="0.130785"
                        y3="1.662234"
                        z3="3.826583"/>
                  <atom elementType="H"
                        id="a150"
                        x3="3.502035"
                        y3="-9.810249"
                        z3="2.582079"/>
                  <atom elementType="H"
                        id="a151"
                        x3="3.133862"
                        y3="-2.981523"
                        z3="9.743199"/>
                  <atom elementType="H"
                        id="a152"
                        x3="-0.572879"
                        y3="-1.428302"
                        z3="8.084801"/>
                  <atom elementType="H"
                        id="a153"
                        x3="-0.462168"
                        y3="-1.748756"
                        z3="9.837496"/>
                  <atom elementType="C"
                        id="a154"
                        x3="2.923562"
                        y3="-12.658266"
                        z3="4.367755"/>
                  <atom elementType="C"
                        id="a155"
                        x3="3.259997"
                        y3="-11.834118"
                        z3="3.292448"/>
                  <atom elementType="H"
                        id="a156"
                        x3="-0.521943"
                        y3="-3.112460"
                        z3="8.678898"/>
                  <atom elementType="C"
                        id="a157"
                        x3="3.146489"
                        y3="-6.476711"
                        z3="6.272939"/>
                  <atom elementType="C"
                        id="a158"
                        x3="2.190754"
                        y3="-6.142688"
                        z3="4.086624"/>
                  <atom elementType="H"
                        id="a159"
                        x3="2.968175"
                        y3="-13.743726"
                        z3="4.261189"/>
                  <atom elementType="C"
                        id="a160"
                        x3="3.243625"
                        y3="-7.838143"
                        z3="6.023767"/>
                  <atom elementType="H"
                        id="a161"
                        x3="3.529508"
                        y3="-6.078574"
                        z3="7.214056"/>
                  <atom elementType="C"
                        id="a162"
                        x3="2.293969"
                        y3="-7.511358"
                        z3="3.832983"/>
                  <atom elementType="H"
                        id="a163"
                        x3="1.748694"
                        y3="-5.495108"
                        z3="3.325923"/>
                  <atom elementType="C"
                        id="a164"
                        x3="2.790628"
                        y3="-8.389684"
                        z3="4.813051"/>
                  <atom elementType="H"
                        id="a165"
                        x3="3.698242"
                        y3="-8.487802"
                        z3="6.773833"/>
                  <atom elementType="C"
                        id="a166"
                        x3="1.999799"
                        y3="-1.480449"
                        z3="6.364135"/>
                  <atom elementType="C"
                        id="a167"
                        x3="2.400714"
                        y3="-1.817178"
                        z3="5.054592"/>
                  <atom elementType="C"
                        id="a168"
                        x3="1.841849"
                        y3="-2.478864"
                        z3="7.348265"/>
                  <atom elementType="C"
                        id="a169"
                        x3="2.587540"
                        y3="-3.158813"
                        z3="4.723333"/>
                  <atom elementType="C"
                        id="a170"
                        x3="2.519538"
                        y3="-0.735190"
                        z3="4.004185"/>
                  <atom elementType="C"
                        id="a171"
                        x3="2.035623"
                        y3="-3.809149"
                        z3="6.978263"/>
                  <atom elementType="C"
                        id="a172"
                        x3="1.403767"
                        y3="-2.088313"
                        z3="8.748769"/>
                  <atom elementType="C"
                        id="a173"
                        x3="2.402432"
                        y3="-4.176013"
                        z3="5.669784"/>
                  <atom elementType="H"
                        id="a174"
                        x3="2.899790"
                        y3="-3.422936"
                        z3="3.710575"/>
                  <atom elementType="C"
                        id="a175"
                        x3="3.829870"
                        y3="-0.807918"
                        z3="3.213727"/>
                  <atom elementType="H"
                        id="a176"
                        x3="2.492646"
                        y3="0.237989"
                        z3="4.519137"/>
                  <atom elementType="C"
                        id="a177"
                        x3="1.284825"
                        y3="-0.807172"
                        z3="3.097144"/>
                  <atom elementType="H"
                        id="a178"
                        x3="1.869135"
                        y3="-4.593865"
                        z3="7.716996"/>
                  <atom elementType="H"
                        id="a179"
                        x3="1.728801"
                        y3="-1.046969"
                        z3="8.911161"/>
                  <atom elementType="C"
                        id="a180"
                        x3="2.037790"
                        y3="-2.951141"
                        z3="9.847162"/>
                  <atom elementType="C"
                        id="a181"
                        x3="-0.132746"
                        y3="-2.094626"
                        z3="8.844833"/>
                  <atom elementType="C"
                        id="a182"
                        x3="2.585278"
                        y3="-5.600818"
                        z3="5.326454"/>
                  <atom elementType="H"
                        id="a183"
                        x3="3.932546"
                        y3="0.076704"
                        z3="2.569562"/>
                  <atom elementType="H"
                        id="a184"
                        x3="3.868790"
                        y3="-1.697540"
                        z3="2.567237"/>
                  <atom elementType="H"
                        id="a185"
                        x3="4.698179"
                        y3="-0.843700"
                        z3="3.889475"/>
                  <atom elementType="H"
                        id="a186"
                        x3="1.277220"
                        y3="0.024434"
                        z3="2.381266"/>
                  <atom elementType="H"
                        id="a187"
                        x3="0.359722"
                        y3="-0.750441"
                        z3="3.692058"/>
                  <atom elementType="H"
                        id="a188"
                        x3="1.269498"
                        y3="-1.758912"
                        z3="2.545641"/>
                  <atom elementType="H"
                        id="a189"
                        x3="1.663278"
                        y3="-3.986808"
                        z3="9.821588"/>
                  <atom elementType="H"
                        id="a190"
                        x3="1.794378"
                        y3="-2.536919"
                        z3="10.838233"/>
                  <atom elementType="C"
                        id="a191"
                        x3="4.333230"
                        y3="-12.305399"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a192"
                        x3="-10.744885"
                        y3="8.621457"
                        z3="0.000000"/>
                  <atom elementType="N"
                        id="a193"
                        x3="0.102093"
                        y3="2.316531"
                        z3="6.556675"/>
                  <atom elementType="C"
                        id="a194"
                        x3="1.200784"
                        y3="2.849735"
                        z3="7.074179"/>
                  <atom elementType="C"
                        id="a195"
                        x3="2.371104"
                        y3="2.094964"
                        z3="7.313770"/>
                  <atom elementType="C"
                        id="a196"
                        x3="2.599652"
                        y3="0.724697"
                        z3="7.087138"/>
                  <atom elementType="N"
                        id="a197"
                        x3="1.664605"
                        y3="-0.132424"
                        z3="6.656770"/>
                  <atom elementType="Cu"
                        id="a198"
                        x3="-0.064402"
                        y3="0.394688"
                        z3="6.130939"/>
                  <atom elementType="C"
                        id="a199"
                        x3="1.216237"
                        y3="4.323042"
                        z3="7.409590"/>
                  <atom elementType="H"
                        id="a200"
                        x3="0.359617"
                        y3="4.575300"
                        z3="8.051653"/>
                  <atom elementType="C"
                        id="a201"
                        x3="3.993623"
                        y3="0.190921"
                        z3="7.317248"/>
                  <atom elementType="C"
                        id="a202"
                        x3="2.904736"
                        y3="-12.308235"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a203"
                        x3="1.111315"
                        y3="4.929321"
                        z3="6.495722"/>
                  <atom elementType="H"
                        id="a204"
                        x3="2.143996"
                        y3="4.614701"
                        z3="7.918020"/>
                  <atom elementType="H"
                        id="a205"
                        x3="3.219677"
                        y3="2.652695"
                        z3="7.706679"/>
                  <atom elementType="H"
                        id="a206"
                        x3="4.415162"
                        y3="-0.174104"
                        z3="6.366508"/>
                  <atom elementType="H"
                        id="a207"
                        x3="3.979653"
                        y3="-0.670269"
                        z3="8.003550"/>
                  <atom elementType="H"
                        id="a208"
                        x3="4.659189"
                        y3="0.962168"
                        z3="7.724239"/>
                  <atom elementType="C"
                        id="a209"
                        x3="0.762629"
                        y3="-13.522073"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a210"
                        x3="2.196458"
                        y3="-13.548819"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a211"
                        x3="2.856324"
                        y3="7.384203"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a212"
                        x3="2.169948"
                        y3="6.155976"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a213"
                        x3="5.014107"
                        y3="1.198026"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a214"
                        x3="7.130985"
                        y3="-0.016394"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a215"
                        x3="4.299712"
                        y3="2.431596"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a216"
                        x3="-6.197476"
                        y3="-0.913670"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a217"
                        x3="8.226243"
                        y3="-2.463352"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a218"
                        x3="7.147632"
                        y3="-4.932553"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a219"
                        x3="0.739092"
                        y3="-6.177721"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a220"
                        x3="2.714051"
                        y3="9.527158"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a221"
                        x3="6.470444"
                        y3="-6.164732"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a222"
                        x3="2.870033"
                        y3="2.436381"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a223"
                        x3="2.153838"
                        y3="1.212018"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a224"
                        x3="6.476038"
                        y3="-8.618315"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a225"
                        x3="-14.810440"
                        y3="8.354975"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a226"
                        x3="2.188339"
                        y3="-8.627487"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a227"
                        x3="4.976804"
                        y3="3.674982"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a228"
                        x3="5.026891"
                        y3="-6.166774"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a229"
                        x3="-8.104099"
                        y3="-0.910661"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a230"
                        x3="6.444364"
                        y3="-1.267667"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a231"
                        x3="7.164575"
                        y3="-12.330519"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a232"
                        x3="8.249301"
                        y3="-7.391086"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a233"
                        x3="-12.932579"
                        y3="0.073616"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a234"
                        x3="2.165316"
                        y3="8.584194"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a235"
                        x3="6.479991"
                        y3="-13.511068"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a236"
                        x3="-14.333305"
                        y3="0.101266"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a237"
                        x3="5.033804"
                        y3="-8.621571"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a238"
                        x3="-10.499606"
                        y3="-0.904190"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a239"
                        x3="4.323929"
                        y3="-7.394903"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a240"
                        x3="-12.177707"
                        y3="1.253301"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a241"
                        x3="-12.864160"
                        y3="2.502783"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a242"
                        x3="-12.668114"
                        y3="9.569400"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a243"
                        x3="8.239534"
                        y3="-4.924159"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a244"
                        x3="-14.300210"
                        y3="2.526124"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a245"
                        x3="-15.013781"
                        y3="1.304077"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a246"
                        x3="-14.969338"
                        y3="6.225817"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a247"
                        x3="2.886208"
                        y3="-4.945276"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a248"
                        x3="2.182420"
                        y3="-6.172941"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a249"
                        x3="8.252232"
                        y3="-9.857325"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a250"
                        x3="-12.126027"
                        y3="8.621856"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a251"
                        x3="0.073460"
                        y3="-12.344289"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a252"
                        x3="-12.142236"
                        y3="3.727170"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a253"
                        x3="-10.233507"
                        y3="9.581611"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a254"
                        x3="-12.844666"
                        y3="4.956495"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a255"
                        x3="-12.440916"
                        y3="-0.897274"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a256"
                        x3="-14.885684"
                        y3="-0.839960"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a257"
                        x3="-2.546711"
                        y3="0.495840"
                        z3="4.557606"/>
                  <atom elementType="C"
                        id="a258"
                        x3="-3.628948"
                        y3="0.920354"
                        z3="3.706816"/>
                  <atom elementType="H"
                        id="a259"
                        x3="-4.187728"
                        y3="1.727612"
                        z3="4.203654"/>
                  <atom elementType="H"
                        id="a260"
                        x3="-4.310120"
                        y3="0.083579"
                        z3="3.492387"/>
                  <atom elementType="H"
                        id="a261"
                        x3="-3.221940"
                        y3="1.299873"
                        z3="2.757676"/>
                  <atom elementType="C"
                        id="a262"
                        x3="2.879084"
                        y3="4.900302"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a263"
                        x3="0.054739"
                        y3="-4.947435"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a264"
                        x3="-2.142469"
                        y3="8.591528"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a265"
                        x3="-1.018580"
                        y3="-12.342990"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a266"
                        x3="4.294551"
                        y3="4.858782"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a267"
                        x3="2.161485"
                        y3="3.681871"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a268"
                        x3="0.265941"
                        y3="9.553634"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a269"
                        x3="0.740505"
                        y3="-3.727277"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a270"
                        x3="0.055566"
                        y3="-2.490213"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a271"
                        x3="-3.808231"
                        y3="-0.919877"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a272"
                        x3="-14.279586"
                        y3="7.400826"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a273"
                        x3="-16.061252"
                        y3="6.222470"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a274"
                        x3="-4.023967"
                        y3="9.557681"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a275"
                        x3="0.715918"
                        y3="-1.272118"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a276"
                        x3="6.442376"
                        y3="1.159351"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a277"
                        x3="0.000000"
                        y3="0.000000"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a278"
                        x3="-1.394447"
                        y3="0.046072"
                        z3="0.000000"/>
                  <atom elementType="H"
                        id="a279"
                        x3="-8.318308"
                        y3="9.571282"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a280"
                        x3="0.724395"
                        y3="1.220768"
                        z3="0.000000"/>
                  <atom elementType="C"
                        id="a281"
                        x3="7.160297"
                        y3="-9.858347"
                        z3="0.000000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a8 a1" order="S"/>
                  <bond atomRefs2="a155 a2" order="S"/>
                  <bond atomRefs2="a162 a3" order="S"/>
                  <bond atomRefs2="a5 a4" order="S"/>
                  <bond atomRefs2="a7 a4" order="S"/>
                  <bond atomRefs2="a164 a4" order="S"/>
                  <bond atomRefs2="a8 a5" order="S"/>
                  <bond atomRefs2="a130 a5" order="S"/>
                  <bond atomRefs2="a69 a6" order="S"/>
                  <bond atomRefs2="a231 a6" order="S"/>
                  <bond atomRefs2="a281 a6" order="S"/>
                  <bond atomRefs2="a150 a7" order="S"/>
                  <bond atomRefs2="a155 a7" order="S"/>
                  <bond atomRefs2="a154 a8" order="S"/>
                  <bond atomRefs2="a68 a9" order="S"/>
                  <bond atomRefs2="a12 a10" order="S"/>
                  <bond atomRefs2="a14 a10" order="S"/>
                  <bond atomRefs2="a229 a10" order="S"/>
                  <bond atomRefs2="a198 a11" order="S"/>
                  <bond atomRefs2="a257 a11" order="S"/>
                  <bond atomRefs2="a17 a12" order="S"/>
                  <bond atomRefs2="a238 a12" order="S"/>
                  <bond atomRefs2="a278 a13" order="S"/>
                  <bond atomRefs2="a15 a14" order="S"/>
                  <bond atomRefs2="a44 a14" order="S"/>
                  <bond atomRefs2="a16 a15" order="S"/>
                  <bond atomRefs2="a18 a15" order="S"/>
                  <bond atomRefs2="a17 a16" order="S"/>
                  <bond atomRefs2="a21 a16" order="S"/>
                  <bond atomRefs2="a240 a17" order="S"/>
                  <bond atomRefs2="a19 a18" order="S"/>
                  <bond atomRefs2="a52 a18" order="S"/>
                  <bond atomRefs2="a20 a19" order="S"/>
                  <bond atomRefs2="a22 a19" order="S"/>
                  <bond atomRefs2="a21 a20" order="S"/>
                  <bond atomRefs2="a25 a20" order="S"/>
                  <bond atomRefs2="a252 a21" order="S"/>
                  <bond atomRefs2="a23 a22" order="S"/>
                  <bond atomRefs2="a60 a22" order="S"/>
                  <bond atomRefs2="a24 a23" order="S"/>
                  <bond atomRefs2="a26 a23" order="S"/>
                  <bond atomRefs2="a25 a24" order="S"/>
                  <bond atomRefs2="a192 a24" order="S"/>
                  <bond atomRefs2="a84 a25" order="S"/>
                  <bond atomRefs2="a68 a26" order="S"/>
                  <bond atomRefs2="a279 a26" order="S"/>
                  <bond atomRefs2="a31 a27" order="S"/>
                  <bond atomRefs2="a191 a27" order="S"/>
                  <bond atomRefs2="a235 a27" order="S"/>
                  <bond atomRefs2="a226 a28" order="S"/>
                  <bond atomRefs2="a239 a28" order="S"/>
                  <bond atomRefs2="a248 a28" order="S"/>
                  <bond atomRefs2="a264 a29" order="S"/>
                  <bond atomRefs2="a42 a30" order="S"/>
                  <bond atomRefs2="a246 a30" order="S"/>
                  <bond atomRefs2="a254 a30" order="S"/>
                  <bond atomRefs2="a39 a31" order="S"/>
                  <bond atomRefs2="a97 a31" order="S"/>
                  <bond atomRefs2="a33 a32" order="S"/>
                  <bond atomRefs2="a37 a32" order="S"/>
                  <bond atomRefs2="a271 a32" order="S"/>
                  <bond atomRefs2="a44 a33" order="S"/>
                  <bond atomRefs2="a216 a33" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a89 a34" order="S"/>
                  <bond atomRefs2="a230 a34" order="S"/>
                  <bond atomRefs2="a36 a35" order="S"/>
                  <bond atomRefs2="a213 a35" order="S"/>
                  <bond atomRefs2="a38 a36" order="S"/>
                  <bond atomRefs2="a223 a36" order="S"/>
                  <bond atomRefs2="a40 a37" order="S"/>
                  <bond atomRefs2="a73 a37" order="S"/>
                  <bond atomRefs2="a90 a38" order="S"/>
                  <bond atomRefs2="a275 a38" order="S"/>
                  <bond atomRefs2="a99 a39" order="S"/>
                  <bond atomRefs2="a210 a39" order="S"/>
                  <bond atomRefs2="a41 a40" order="S"/>
                  <bond atomRefs2="a45 a40" order="S"/>
                  <bond atomRefs2="a44 a41" order="S"/>
                  <bond atomRefs2="a52 a41" order="S"/>
                  <bond atomRefs2="a47 a42" order="S"/>
                  <bond atomRefs2="a244 a42" order="S"/>
                  <bond atomRefs2="a46 a43" order="S"/>
                  <bond atomRefs2="a87 a43" order="S"/>
                  <bond atomRefs2="a251 a43" order="S"/>
                  <bond atomRefs2="a48 a45" order="S"/>
                  <bond atomRefs2="a78 a45" order="S"/>
                  <bond atomRefs2="a58 a46" order="S"/>
                  <bond atomRefs2="a63 a46" order="S"/>
                  <bond atomRefs2="a49 a48" order="S"/>
                  <bond atomRefs2="a53 a48" order="S"/>
                  <bond atomRefs2="a52 a49" order="S"/>
                  <bond atomRefs2="a60 a49" order="S"/>
                  <bond atomRefs2="a245 a50" order="S"/>
                  <bond atomRefs2="a263 a51" order="S"/>
                  <bond atomRefs2="a56 a53" order="S"/>
                  <bond atomRefs2="a82 a53" order="S"/>
                  <bond atomRefs2="a214 a54" order="S"/>
                  <bond atomRefs2="a270 a55" order="S"/>
                  <bond atomRefs2="a57 a56" order="S"/>
                  <bond atomRefs2="a61 a56" order="S"/>
                  <bond atomRefs2="a60 a57" order="S"/>
                  <bond atomRefs2="a68 a57" order="S"/>
                  <bond atomRefs2="a59 a58" order="S"/>
                  <bond atomRefs2="a226 a58" order="S"/>
                  <bond atomRefs2="a62 a59" order="S"/>
                  <bond atomRefs2="a219 a59" order="S"/>
                  <bond atomRefs2="a264 a61" order="S"/>
                  <bond atomRefs2="a274 a61" order="S"/>
                  <bond atomRefs2="a65 a64" order="S"/>
                  <bond atomRefs2="a217 a64" order="S"/>
                  <bond atomRefs2="a230 a64" order="S"/>
                  <bond atomRefs2="a88 a65" order="S"/>
                  <bond atomRefs2="a218 a65" order="S"/>
                  <bond atomRefs2="a231 a66" order="S"/>
                  <bond atomRefs2="a221 a67" order="S"/>
                  <bond atomRefs2="a224 a67" order="S"/>
                  <bond atomRefs2="a232 a67" order="S"/>
                  <bond atomRefs2="a72 a69" order="S"/>
                  <bond atomRefs2="a191 a69" order="S"/>
                  <bond atomRefs2="a71 a70" order="S"/>
                  <bond atomRefs2="a74 a70" order="S"/>
                  <bond atomRefs2="a280 a70" order="S"/>
                  <bond atomRefs2="a73 a71" order="S"/>
                  <bond atomRefs2="a78 a71" order="S"/>
                  <bond atomRefs2="a86 a72" order="S"/>
                  <bond atomRefs2="a237 a72" order="S"/>
                  <bond atomRefs2="a278 a73" order="S"/>
                  <bond atomRefs2="a76 a74" order="S"/>
                  <bond atomRefs2="a267 a74" order="S"/>
                  <bond atomRefs2="a88 a75" order="S"/>
                  <bond atomRefs2="a228 a75" order="S"/>
                  <bond atomRefs2="a247 a75" order="S"/>
                  <bond atomRefs2="a77 a76" order="S"/>
                  <bond atomRefs2="a79 a76" order="S"/>
                  <bond atomRefs2="a78 a77" order="S"/>
                  <bond atomRefs2="a82 a77" order="S"/>
                  <bond atomRefs2="a80 a79" order="S"/>
                  <bond atomRefs2="a212 a79" order="S"/>
                  <bond atomRefs2="a81 a80" order="S"/>
                  <bond atomRefs2="a83 a80" order="S"/>
                  <bond atomRefs2="a82 a81" order="S"/>
                  <bond atomRefs2="a264 a81" order="S"/>
                  <bond atomRefs2="a234 a83" order="S"/>
                  <bond atomRefs2="a268 a83" order="S"/>
                  <bond atomRefs2="a85 a84" order="S"/>
                  <bond atomRefs2="a254 a84" order="S"/>
                  <bond atomRefs2="a250 a85" order="S"/>
                  <bond atomRefs2="a272 a85" order="S"/>
                  <bond atomRefs2="a87 a86" order="S"/>
                  <bond atomRefs2="a226 a86" order="S"/>
                  <bond atomRefs2="a202 a87" order="S"/>
                  <bond atomRefs2="a89 a88" order="S"/>
                  <bond atomRefs2="a90 a89" order="S"/>
                  <bond atomRefs2="a91 a90" order="S"/>
                  <bond atomRefs2="a247 a91" order="S"/>
                  <bond atomRefs2="a269 a91" order="S"/>
                  <bond atomRefs2="a227 a92" order="S"/>
                  <bond atomRefs2="a266 a93" order="S"/>
                  <bond atomRefs2="a276 a94" order="S"/>
                  <bond atomRefs2="a211 a95" order="S"/>
                  <bond atomRefs2="a235 a96" order="S"/>
                  <bond atomRefs2="a209 a98" order="S"/>
                  <bond atomRefs2="a101 a100" order="S"/>
                  <bond atomRefs2="a105 a100" order="S"/>
                  <bond atomRefs2="a112 a100" order="S"/>
                  <bond atomRefs2="a102 a101" order="S"/>
                  <bond atomRefs2="a106 a101" order="S"/>
                  <bond atomRefs2="a103 a102" order="S"/>
                  <bond atomRefs2="a107 a102" order="S"/>
                  <bond atomRefs2="a104 a103" order="S"/>
                  <bond atomRefs2="a108 a103" order="S"/>
                  <bond atomRefs2="a105 a104" order="S"/>
                  <bond atomRefs2="a109 a104" order="S"/>
                  <bond atomRefs2="a110 a105" order="S"/>
                  <bond atomRefs2="a117 a111" order="S"/>
                  <bond atomRefs2="a113 a112" order="S"/>
                  <bond atomRefs2="a117 a112" order="S"/>
                  <bond atomRefs2="a114 a113" order="S"/>
                  <bond atomRefs2="a118 a113" order="S"/>
                  <bond atomRefs2="a115 a114" order="S"/>
                  <bond atomRefs2="a119 a114" order="S"/>
                  <bond atomRefs2="a116 a115" order="S"/>
                  <bond atomRefs2="a122 a115" order="S"/>
                  <bond atomRefs2="a117 a116" order="S"/>
                  <bond atomRefs2="a121 a116" order="S"/>
                  <bond atomRefs2="a127 a120" order="S"/>
                  <bond atomRefs2="a123 a122" order="S"/>
                  <bond atomRefs2="a127 a122" order="S"/>
                  <bond atomRefs2="a124 a123" order="S"/>
                  <bond atomRefs2="a128 a123" order="S"/>
                  <bond atomRefs2="a125 a124" order="S"/>
                  <bond atomRefs2="a129 a124" order="S"/>
                  <bond atomRefs2="a126 a125" order="S"/>
                  <bond atomRefs2="a193 a125" order="S"/>
                  <bond atomRefs2="a127 a126" order="S"/>
                  <bond atomRefs2="a131 a126" order="S"/>
                  <bond atomRefs2="a132 a129" order="S"/>
                  <bond atomRefs2="a133 a129" order="S"/>
                  <bond atomRefs2="a134 a129" order="S"/>
                  <bond atomRefs2="a135 a131" order="S"/>
                  <bond atomRefs2="a136 a131" order="S"/>
                  <bond atomRefs2="a137 a131" order="S"/>
                  <bond atomRefs2="a147 a132" order="S"/>
                  <bond atomRefs2="a148 a132" order="S"/>
                  <bond atomRefs2="a149 a132" order="S"/>
                  <bond atomRefs2="a144 a134" order="S"/>
                  <bond atomRefs2="a145 a134" order="S"/>
                  <bond atomRefs2="a146 a134" order="S"/>
                  <bond atomRefs2="a141 a136" order="S"/>
                  <bond atomRefs2="a142 a136" order="S"/>
                  <bond atomRefs2="a143 a136" order="S"/>
                  <bond atomRefs2="a138 a137" order="S"/>
                  <bond atomRefs2="a139 a137" order="S"/>
                  <bond atomRefs2="a140 a137" order="S"/>
                  <bond atomRefs2="a180 a151" order="S"/>
                  <bond atomRefs2="a181 a152" order="S"/>
                  <bond atomRefs2="a181 a153" order="S"/>
                  <bond atomRefs2="a155 a154" order="S"/>
                  <bond atomRefs2="a159 a154" order="S"/>
                  <bond atomRefs2="a181 a156" order="S"/>
                  <bond atomRefs2="a160 a157" order="S"/>
                  <bond atomRefs2="a161 a157" order="S"/>
                  <bond atomRefs2="a182 a157" order="S"/>
                  <bond atomRefs2="a162 a158" order="S"/>
                  <bond atomRefs2="a163 a158" order="S"/>
                  <bond atomRefs2="a182 a158" order="S"/>
                  <bond atomRefs2="a164 a160" order="S"/>
                  <bond atomRefs2="a165 a160" order="S"/>
                  <bond atomRefs2="a164 a162" order="S"/>
                  <bond atomRefs2="a167 a166" order="S"/>
                  <bond atomRefs2="a168 a166" order="S"/>
                  <bond atomRefs2="a197 a166" order="S"/>
                  <bond atomRefs2="a169 a167" order="S"/>
                  <bond atomRefs2="a170 a167" order="S"/>
                  <bond atomRefs2="a171 a168" order="S"/>
                  <bond atomRefs2="a172 a168" order="S"/>
                  <bond atomRefs2="a173 a169" order="S"/>
                  <bond atomRefs2="a174 a169" order="S"/>
                  <bond atomRefs2="a175 a170" order="S"/>
                  <bond atomRefs2="a176 a170" order="S"/>
                  <bond atomRefs2="a177 a170" order="S"/>
                  <bond atomRefs2="a173 a171" order="S"/>
                  <bond atomRefs2="a178 a171" order="S"/>
                  <bond atomRefs2="a179 a172" order="S"/>
                  <bond atomRefs2="a180 a172" order="S"/>
                  <bond atomRefs2="a181 a172" order="S"/>
                  <bond atomRefs2="a182 a173" order="S"/>
                  <bond atomRefs2="a183 a175" order="S"/>
                  <bond atomRefs2="a184 a175" order="S"/>
                  <bond atomRefs2="a185 a175" order="S"/>
                  <bond atomRefs2="a186 a177" order="S"/>
                  <bond atomRefs2="a187 a177" order="S"/>
                  <bond atomRefs2="a188 a177" order="S"/>
                  <bond atomRefs2="a189 a180" order="S"/>
                  <bond atomRefs2="a190 a180" order="S"/>
                  <bond atomRefs2="a202 a191" order="S"/>
                  <bond atomRefs2="a250 a192" order="S"/>
                  <bond atomRefs2="a253 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="a205 a195" order="S"/>
                  <bond atomRefs2="a197 a196" order="S"/>
                  <bond atomRefs2="a201 a196" order="S"/>
                  <bond atomRefs2="a198 a197" order="S"/>
                  <bond atomRefs2="a200 a199" order="S"/>
                  <bond atomRefs2="a203 a199" order="S"/>
                  <bond atomRefs2="a204 a199" order="S"/>
                  <bond atomRefs2="a206 a201" order="S"/>
                  <bond atomRefs2="a207 a201" order="S"/>
                  <bond atomRefs2="a208 a201" order="S"/>
                  <bond atomRefs2="a210 a202" order="S"/>
                  <bond atomRefs2="a210 a209" order="S"/>
                  <bond atomRefs2="a251 a209" order="S"/>
                  <bond atomRefs2="a212 a211" order="S"/>
                  <bond atomRefs2="a234 a211" order="S"/>
                  <bond atomRefs2="a262 a212" order="S"/>
                  <bond atomRefs2="a215 a213" order="S"/>
                  <bond atomRefs2="a276 a213" order="S"/>
                  <bond atomRefs2="a230 a214" order="S"/>
                  <bond atomRefs2="a276 a214" order="S"/>
                  <bond atomRefs2="a222 a215" order="S"/>
                  <bond atomRefs2="a227 a215" order="S"/>
                  <bond atomRefs2="a221 a218" order="S"/>
                  <bond atomRefs2="a243 a218" order="S"/>
                  <bond atomRefs2="a248 a219" order="S"/>
                  <bond atomRefs2="a263 a219" order="S"/>
                  <bond atomRefs2="a234 a220" order="S"/>
                  <bond atomRefs2="a228 a221" order="S"/>
                  <bond atomRefs2="a223 a222" order="S"/>
                  <bond atomRefs2="a267 a222" order="S"/>
                  <bond atomRefs2="a280 a223" order="S"/>
                  <bond atomRefs2="a237 a224" order="S"/>
                  <bond atomRefs2="a281 a224" order="S"/>
                  <bond atomRefs2="a272 a225" order="S"/>
                  <bond atomRefs2="a266 a227" order="S"/>
                  <bond atomRefs2="a239 a228" order="S"/>
                  <bond atomRefs2="a235 a231" order="S"/>
                  <bond atomRefs2="a236 a233" order="S"/>
                  <bond atomRefs2="a240 a233" order="S"/>
                  <bond atomRefs2="a255 a233" order="S"/>
                  <bond atomRefs2="a245 a236" order="S"/>
                  <bond atomRefs2="a256 a236" order="S"/>
                  <bond atomRefs2="a239 a237" order="S"/>
                  <bond atomRefs2="a241 a240" order="S"/>
                  <bond atomRefs2="a244 a241" order="S"/>
                  <bond atomRefs2="a252 a241" order="S"/>
                  <bond atomRefs2="a250 a242" order="S"/>
                  <bond atomRefs2="a245 a244" order="S"/>
                  <bond atomRefs2="a272 a246" order="S"/>
                  <bond atomRefs2="a273 a246" order="S"/>
                  <bond atomRefs2="a248 a247" order="S"/>
                  <bond atomRefs2="a281 a249" order="S"/>
                  <bond atomRefs2="a265 a251" order="S"/>
                  <bond atomRefs2="a254 a252" order="S"/>
                  <bond atomRefs2="a258 a257" order="S"/>
                  <bond atomRefs2="a259 a258" order="S"/>
                  <bond atomRefs2="a260 a258" order="S"/>
                  <bond atomRefs2="a261 a258" order="S"/>
                  <bond atomRefs2="a266 a262" order="S"/>
                  <bond atomRefs2="a267 a262" order="S"/>
                  <bond atomRefs2="a269 a263" order="S"/>
                  <bond atomRefs2="a270 a269" order="S"/>
                  <bond atomRefs2="a275 a270" order="S"/>
                  <bond atomRefs2="a277 a275" order="S"/>
                  <bond atomRefs2="a278 a277" order="S"/>
                  <bond atomRefs2="a280 a277" order="S"/>
               </bondArray>
               <formula concise="C179H98CuN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="nonsi:dalton">2351.705672</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C124H38.C53H57N2.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;1-34(2)48-30-46(44-25-21-42(22-26-44)40-17-13-11-14-18-40)31-49(35(3)4)52(48)54-38(9)29-39(10)55-53-50(36(5)6)32-47(33-51(53)37(7)8)45-27-23-43(24-28-45)41-19-15-12-16-20-41;1-2-3;/h1-38H;11-37H,1-10H3;1H3;/q;-2;;+2/rC124H38.C55H60CuN3/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;1-12-57-56-58(54-50(36(2)3)32-48(33-51(54)37(4)5)46-27-23-44(24-28-46)42-19-15-13-16-20-42)40(10)31-41(11)59(56)55-52(38(6)7)34-49(35-53(55)39(8)9)47-29-25-45(26-30-47)43-21-17-14-18-22-43/h1-38H;13-39H,1-11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:236,234,245,233,211,83,31,39,235,209,272,246,231,251,250,214,192,276,12,266,264,10,227,61,26,68,33,32,42,281,46,64,67,218,59,263,270,278,27,210,85,244,30,6,43,230,224,58,65,221,219,269,240,212,80,24,213,17,262,81,215,23,14,56,57,44,37,275,73,277,241,191,202,84,69,87,254,34,237,226,88,228,248,91,79,25,35,222,16,267,82,22,15,53,60,41,40,38,71,280,252,72,86,89,239,28,75,247,90,76,36,223,70,20,21,74,77,19,18,49,48,52,45,78;132,134,136,137,175,177,180,181,199,201,103,154,102,104,8,155,101,105,5,7,113,117,160,162,114,116,157,158,195,123,127,169,171,129,131,170,172,194,196,100,4,112,164,115,182,122,173,124,126,167,168,125,166,193,197;258,257,11;198/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)(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);;/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;11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54-1,55-1;2.2,3.1;/rA:281nHHHC3C3C3C3C3HC3N2C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HHC3C3HHC3C3C3C3C3C3HHC3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3C3C3HHHHHHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HCHCCHCHCCHHHHHHHHHHHHHHHHC3C3HC3C3HC3HC3HC3HC3C3C3C3CC3CC3HCHCHHCCC3HHHHHHHHC3C3NC3C3C3NCuCHCC3HHHHHHC3C3C3C3C3C3C3HHC3C3HC3C3C3C3HC3C3C3HC3C3HC3C3C3C3C3HC3C3C3HHC3C3C3C3C3HC3C3C3HC3HHC2CHHHC3C3C3HC3C3HC3C3HC3HHC3C3C3C3HC3C3/rB:;;;s4;;s4;s1s5;;;;s10;;s10;s14;s15;s12s16;s15;s18;s19;s16s20;s19;s22;s23;s20s24;s23;;;;;s27;;s32;;s34;s35;s32;s36;s31;s37;s40;s30;;s14s33s41;s40;s43;s42;s45;s48;;;s18s41s49;s48;;;s53;s56;s46;s58;s22s49s57;s56;s59;s46;;s64;;;s9s26s57;s6;;s70;s69;s37s71;s70;;s74;s76;s45s71s77;s76;s79;s80;s53s77s81;s80;s25;s84;s72;s43s86;s65s75;s34s88;s38s89;s90;;;;;;s31;;s39;;s100;s101;s102;s103;s100s104;s101;s102;s103;s104;s105;;s100;s112;s113;s114;s115;s111s112s116;s113;s114;;s116;s115;s122;s123;s124;s125;s120s122s126;s123;s124;s5;s126;s129;s129;s129;s131;s131;s131;s137;s137;s137;s136;s136;s136;s134;s134;s134;s132;s132;s132;s7;;;;s8;s2s7s154;;;;s154;s157;s157;s3s158;s158;s4s160s162;s160;;s166;s166;s167;s167;s168;s168;s169s171;s169;s170;s170;s170;s171;s172;s151s172;s152s153s156s172;s157s158s173;s175;s175;s175;s177;s177;s177;s180;s180;s27s69;s24;s125;s193;s194;s195;s166s196;s11s193s197;s194;s199;s196;s87s191;s199;s199;s195;s201;s201;s201;s98;s39s202s209;s95;s79s211;s35;s54;s213;s33;s64;s65;s59;;s67s218;s215;s36s222;s67;;s28s58s86;s92s215;s75s221;s10;s34s64s214;s6s66;s67;;s83s211s220;s27s96s231;s233;s72s224;s12;s28s228s237;s17s233;s240;;s218;s42s241;s50s236s244;s30;s75s91;s28s219s247;;s85s192s242;s43s209;s21s241;s192;s30s84s252;s233;s236;s11;s257;s258;s258;s258;s212;s51s219;s29s61s81;s251;s93s227s262;s74s222s262;s83;s91s263;s55s269;s32;s85s225s246;s246;s61;s38s270;s94s213s214;s275;s13s73s277;s26;s70s223s277;s6s224s249;/rC:2.2659,-12.7156,6.429;3.5837,-12.2836,2.3579;1.9321,-7.9088,2.8814;2.822,-9.8554,4.6312;2.4828,-10.6963,5.7083;6.4787,-11.0698,0;3.2069,-10.4455,3.4172;2.5338,-12.0832,5.5798;-5.9246,9.5617,0;-8.6087,.0528,0;-1.6573,.1691,5.2367;-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;-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;-9.103,5.5461,4.4406;-10.0499,5.2016,5.424;-11.3868,5.5739,5.295;-11.8041,6.3036,4.1794;-10.8746,6.6506,3.1983;-9.5382,6.2673,3.317;-9.7344,4.6245,6.2955;-12.1032,5.2971,6.0718;-12.8471,6.6073,4.0764;-11.1959,7.2491,2.3491;-8.8139,6.5668,2.558;-7.2619,4.582,2.6125;-7.6813,5.1943,4.6444;-7.1221,5.3348,5.9264;-5.8106,4.9639,6.1817;-4.9892,4.4289,5.1713;-5.5307,4.3381,3.8728;-6.852,4.7132,3.6157;-7.7202,5.7665,6.7309;-5.4015,5.1128,7.1822;-4.2852,3.1586,7.4222;-4.9297,3.9324,3.0549;-3.634,3.9602,5.5282;-2.5285,4.125,4.6795;-1.2543,3.6791,5.0407;-1.0832,3.0236,6.2844;-2.1809,2.8529,7.1598;-3.4292,3.3256,6.7668;-2.6709,4.6315,3.7233;-.0717,3.8137,4.0972;2.159,-10.2552,6.6528;-1.9898,2.1376,8.4869;.0341,2.565,3.2106;.8434,3.8318,4.7091;-.0977,5.1047,3.2732;-1.0181,1.6187,8.4335;-3.0601,1.0706,8.7501;-1.9044,3.1478,9.6446;-1.0869,3.8656,9.4823;-1.718,2.6282,10.5984;-2.8435,3.7179,9.735;-4.0529,1.5189,8.9163;-2.8003,.4947,9.6525;-3.1281,.3747,7.9;.8279,5.1989,2.6852;-.1902,5.9883,3.9236;-.9361,5.1187,2.5616;.9168,2.6259,2.5564;-.8626,2.458,2.5811;.1308,1.6622,3.8266;3.502,-9.8102,2.5821;3.1339,-2.9815,9.7432;-.5729,-1.4283,8.0848;-.4622,-1.7488,9.8375;2.9236,-12.6583,4.3678;3.26,-11.8341,3.2924;-.5219,-3.1125,8.6789;3.1465,-6.4767,6.2729;2.1908,-6.1427,4.0866;2.9682,-13.7437,4.2612;3.2436,-7.8381,6.0238;3.5295,-6.0786,7.2141;2.294,-7.5114,3.833;1.7487,-5.4951,3.3259;2.7906,-8.3897,4.8131;3.6982,-8.4878,6.7738;1.9998,-1.4804,6.3641;2.4007,-1.8172,5.0546;1.8418,-2.4789,7.3483;2.5875,-3.1588,4.7233;2.5195,-.7352,4.0042;2.0356,-3.8091,6.9783;1.4038,-2.0883,8.7488;2.4024,-4.176,5.6698;2.8998,-3.4229,3.7106;3.8299,-.8079,3.2137;2.4926,.238,4.5191;1.2848,-.8072,3.0971;1.8691,-4.5939,7.717;1.7288,-1.047,8.9112;2.0378,-2.9511,9.8472;-.1327,-2.0946,8.8448;2.5853,-5.6008,5.3265;3.9325,.0767,2.5696;3.8688,-1.6975,2.5672;4.6982,-.8437,3.8895;1.2772,.0244,2.3813;.3597,-.7504,3.6921;1.2695,-1.7589,2.5456;1.6633,-3.9868,9.8216;1.7944,-2.5369,10.8382;4.3332,-12.3054,0;-10.7449,8.6215,0;.1021,2.3165,6.5567;1.2008,2.8497,7.0742;2.3711,2.095,7.3138;2.5997,.7247,7.0871;1.6646,-.1324,6.6568;-.0644,.3947,6.1309;1.2162,4.323,7.4096;.3596,4.5753,8.0517;3.9936,.1909,7.3172;2.9047,-12.3082,0;1.1113,4.9293,6.4957;2.144,4.6147,7.918;3.2197,2.6527,7.7067;4.4152,-.1741,6.3665;3.9797,-.6703,8.0036;4.6592,.9622,7.7242;.7626,-13.5221,0;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;-2.5467,.4958,4.5576;-3.6289,.9204,3.7068;-4.1877,1.7276,4.2037;-4.3101,.0836,3.4924;-3.2219,1.2999,2.7577;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;/R:/0/N:236,234,245,233,211,83,31,39,235,209,272,246,231,251,250,214,192,276,12,266,264,10,227,61,26,68,33,32,42,281,46,64,67,218,59,263,270,278,27,210,85,244,30,6,43,230,224,58,65,221,219,269,240,212,80,24,213,17,262,81,215,23,14,56,57,44,37,275,73,277,241,191,202,84,69,87,254,34,237,226,88,228,248,91,79,25,35,222,16,267,82,22,15,53,60,41,40,38,71,280,252,72,86,89,239,28,75,247,90,76,36,223,70,20,21,74,77,19,18,49,48,52,45,78;258,132,134,136,137,175,177,180,181,199,201,257,103,154,102,104,8,155,101,105,5,7,113,117,160,162,114,116,157,158,195,123,127,169,171,129,131,170,172,194,196,100,4,112,164,115,182,122,173,124,126,167,168,125,166,198,11,193,197/E:;(2,3,4,5,6,7,8,9)(10,11)(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)(58,59)/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;12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.2</scalar>
               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>7432.35249300</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>77.11281900</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>7645.74481392</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 C C C C C H C N C H C C C C C C C C C C C C C C 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 H C C H C H C C H H H H H H H H H H H H H H H H C C H C C H C H C H C H 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 C C N C C C N Cu C H C C H H H H H H 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 C H H H C C C H C C H C C H C H H C C C C H C C</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="281">-0.04983886 -0.09168867 -0.07836884 -0.00191883 0.04733569 -0.00139079 0.04357045 0.05422542 -0.04157149 0.06184205 -0.34641252 0.06140523 -0.05108052 -0.00553577 -0.00843399 -0.00937724 -0.00419901 -0.00403891 -0.00279773 -0.00591211 -0.00659718 -0.00221191 0.00394567 0.00333040 0.00010289 0.06325230 -0.00070498 -0.00318319 -0.04179938 -0.00151826 0.06110573 0.06766147 0.06586744 -0.00083175 0.00346751 0.00165988 0.00036566 0.00312454 0.06206977 -0.00673226 -0.00674705 0.05829517 0.00005455 -0.00227975 -0.00895528 0.05638833 -0.04112849 -0.00639277 -0.00478581 -0.04177250 -0.03978150 -0.00345518 -0.00803770 -0.03928576 -0.04441378 -0.00478393 -0.00487120 0.00276846 0.05916283 -0.00598818 0.06173710 -0.04031042 -0.04150392 0.05942301 -0.00047507 -0.04200757 0.05694027 0.06249097 -0.00659817 0.00712853 0.00072095 -0.00145724 0.00195560 0.00129056 -0.00676603 0.00355742 0.00192714 -0.00658109 -0.00222575 -0.00230674 -0.00239361 -0.00551232 0.05912096 -0.00289148 0.00473403 0.00009478 -0.00486607 -0.00915794 0.00030147 -0.00039804 -0.00700040 -0.04226598 -0.04263942 -0.04366357 -0.04428146 -0.04188582 -0.04219263 -0.04218601 -0.04211346 -0.00097492 0.04751663 0.05454973 0.05384929 0.05134462 0.04452087 -0.05703632 -0.05046302 -0.05497138 -0.09047578 -0.08577818 -0.08599570 -0.00480696 0.05058161 0.04874228 0.00112603 0.04629980 0.04539218 -0.05523595 -0.05582451 -0.06524008 -0.07500817 -0.01034864 0.03530036 -0.00108408 0.05520456 0.00114797 0.04008035 -0.07344452 0.11657614 -0.05664379 0.11216815 0.20278040 -0.08361306 0.20577999 -0.09898075 0.21128265 0.21265667 -0.07561214 -0.06937273 -0.07646433 -0.07333839 -0.06962897 -0.08077743 -0.08792430 -0.07533614 -0.09638429 -0.09093268 -0.10049661 -0.09846149 -0.08568513 -0.07422947 -0.10369661 -0.06893540 0.05149090 0.04895430 -0.07738611 0.04793883 0.04580425 -0.05393315 0.04983407 -0.05610031 0.04699360 -0.07067461 -0.00540955 -0.05532110 0.04977301 0.00020884 0.00043062 0.03342483 0.11131083 0.03305232 0.11712072 -0.01715894 -0.07191639 0.20468530 -0.09333205 0.19884274 -0.06676627 -0.08488819 0.21299796 0.21004040 -0.00178644 -0.09237826 -0.09639757 -0.07551231 -0.09643967 -0.10068315 -0.09884276 -0.07178957 -0.06807207 -0.00063644 0.06582114 -0.32495219 0.10678119 -0.03781445 0.10530620 -0.34619188 0.75510379 0.21110788 -0.06403833 0.21001628 0.00105900 -0.05997439 -0.05719430 -0.07943701 -0.06402191 -0.06489336 -0.05727667 0.06043296 0.00112985 0.05834439 -0.00128661 0.00019219 0.06486340 -0.00414422 -0.04025022 -0.03992833 0.05827398 0.00287780 -0.03986833 -0.00109677 -0.00599153 -0.00320438 -0.00091394 -0.04127512 -0.00515028 0.06105361 -0.01021240 -0.04164668 0.00136482 0.05758581 -0.04040738 0.05842933 0.06890677 0.05951857 0.06498614 -0.00848598 -0.04177459 -0.00622990 -0.00760195 -0.01306880 -0.03978531 -0.03994094 -0.00239072 0.06118116 0.06123338 -0.00505186 -0.00599576 -0.04137406 0.06809481 0.05823943 -0.00915916 -0.04253967 -0.00736135 -0.04438597 -0.04113534 0.12486812 0.25354236 -0.04544836 -0.01827962 -0.05071750 -0.00211537 0.05930257 0.06224560 -0.04235053 0.06015078 -0.00556892 -0.04419573 0.00429038 0.06219317 -0.04106321 0.06074858 -0.04094090 -0.04168361 0.01093076 0.05837544 0.00886092 0.05586114 -0.04153905 0.00187893 0.05510429</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="281">-0.01977313 -0.04400841 -0.05140329 -0.01222972 0.02939190 -0.00857162 0.05103185 0.03524828 -0.00484865 0.03351745 -0.45059405 0.03313340 -0.01519978 -0.01086872 -0.00924065 -0.00897423 -0.01026551 -0.01377608 -0.01470891 -0.01125030 -0.00719479 -0.01609382 -0.01570599 -0.02193455 -0.01586194 0.03295855 -0.01365488 -0.01095779 -0.00570482 -0.00877248 0.03042486 0.03047149 0.03418854 -0.01572312 -0.01721133 -0.01838512 -0.01737975 -0.01917350 0.03074043 -0.01374150 -0.01083574 0.03537226 -0.00819319 -0.00954421 -0.01382609 0.03250949 -0.00875395 -0.01104816 -0.01371401 -0.01150963 -0.00507679 -0.01453560 -0.00902313 -0.00517410 -0.00599932 -0.00999771 -0.01058716 -0.01110464 0.03185200 -0.01111473 0.03369546 -0.00563097 -0.00795134 0.03569871 -0.00791751 -0.01027952 0.03352885 0.03430078 -0.01559519 -0.01306196 -0.01512674 -0.01615045 -0.01241831 -0.01677051 -0.00739779 -0.01825017 -0.01578089 -0.01507231 -0.01652380 -0.01260035 -0.01119277 -0.01213779 0.03106000 -0.01351692 -0.01238974 -0.01560465 -0.01461054 -0.00998363 -0.01345379 -0.01404314 -0.01208707 -0.00652547 -0.00682096 -0.00778068 -0.01011384 -0.00922485 -0.00712214 -0.00891323 -0.00629712 -0.01220845 0.02596309 0.03664195 0.04148219 0.05997926 0.05578546 -0.03783375 -0.02099215 -0.02997870 -0.05205899 -0.06209604 -0.05262065 -0.01222063 0.04134286 0.03024874 -0.01207002 0.03407994 0.04282716 -0.02863771 -0.04681563 -0.02616264 -0.04030672 -0.02658003 0.01206113 -0.00312895 0.07376582 -0.00075999 0.02530074 -0.06174029 0.10851741 -0.03655378 0.10813002 0.20320745 -0.05566129 0.19470015 -0.08265286 0.18266050 0.18123329 -0.06483643 -0.04931348 -0.07130021 -0.06347862 -0.05116506 -0.07537986 -0.05621815 -0.06407632 -0.06578620 -0.04966422 -0.06695287 -0.07391922 -0.05854514 -0.06435900 -0.11202072 -0.04007838 0.03322712 0.05461038 -0.07225792 0.03333978 0.04095360 -0.02845526 0.03814226 -0.04112956 0.04569303 -0.05031707 -0.01520677 -0.03029907 0.06287557 0.00129741 -0.00341032 0.01873851 0.11274808 0.01898128 0.10484700 -0.02916370 -0.05329423 0.19680301 -0.06941886 0.20310993 -0.04199623 -0.06494762 0.18022984 0.18998255 -0.01457484 -0.05467963 -0.06817567 -0.06206112 -0.04448070 -0.09378114 -0.06627227 -0.06031098 -0.05222334 -0.02210278 0.02362839 -0.30455781 0.10905181 -0.05826071 0.11250025 -0.33929065 0.48474345 0.18278942 -0.04580437 0.18762303 -0.01963605 -0.03643562 -0.04001647 -0.06056734 -0.03751698 -0.04290096 -0.03829704 0.03114818 -0.01286876 0.03042961 -0.01220072 -0.01058471 0.03638538 -0.00941771 -0.00182595 -0.00646783 0.03481920 -0.01061466 -0.00667380 -0.00853562 -0.01038709 -0.01637916 -0.00800660 -0.00790817 -0.01582308 0.03397071 -0.00949151 -0.00596046 -0.00831522 0.03002733 -0.00819882 0.03039268 0.03940881 0.03112357 0.03491381 -0.01143832 -0.00655063 -0.00852833 -0.01396484 -0.01293779 -0.00223722 -0.00758957 -0.00894979 0.03376838 0.03249650 -0.00795299 -0.01234642 -0.00901643 0.03075157 0.03054973 -0.00943916 -0.00370464 -0.00905426 -0.01070331 -0.00921915 0.24670763 0.23919098 -0.01089496 0.01751651 -0.01708348 -0.00987742 0.03447557 0.03468121 -0.01023915 0.03302155 -0.01325116 -0.00954035 -0.00710606 0.02870566 -0.00352473 0.03101143 -0.00813462 -0.00600241 -0.01665188 0.02824184 -0.00972228 0.02824438 -0.00422847 -0.01571652 0.03192584</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="281">0.13479419 0.12739689 0.07400374 -0.06049221 -0.08380265 0.03066184 -0.09571259 -0.12595216 0.19376179 -0.19439450 -0.48450167 -0.19424607 0.07514923 0.01130014 -0.00311379 -0.00158967 0.01401039 -0.01916073 -0.00952094 -0.00408672 -0.00257682 -0.00720560 -0.00103139 0.00861865 -0.00694946 -0.19803245 0.03207892 -0.00287979 0.19513700 0.02480245 -0.19379894 -0.18680909 -0.20709609 -0.01274447 -0.01708900 -0.01014857 -0.00019432 -0.00553374 -0.22048963 -0.00406099 -0.00224563 -0.21237725 0.03437304 0.01409071 -0.00503801 -0.21567271 0.19206267 -0.00812238 -0.01375172 0.19245038 0.20365326 -0.01355847 -0.00129896 0.21131883 0.16740219 0.01387285 0.01497957 0.02062211 -0.21428710 0.00041113 -0.19336955 0.19474500 0.19552119 -0.21454846 0.02607586 0.18825218 -0.21257394 -0.19437617 0.00582087 -0.01507448 -0.00811089 -0.01528050 -0.00646382 -0.01253138 -0.00135898 -0.01669628 -0.01362916 -0.00743064 -0.01030472 0.00842189 0.00795716 -0.01008932 -0.20624186 -0.00443383 0.02707883 -0.00200853 0.00749421 -0.00451231 -0.01566105 -0.00652332 0.00026745 0.19454752 0.18685224 0.18481303 0.18637546 0.17865392 0.19601784 0.20090146 0.20772255 -0.00503064 -0.12530069 -0.12095203 -0.04584845 -0.02213163 -0.05322157 0.08091606 0.13442154 0.09926741 -0.01949180 0.07027406 0.07240683 -0.03973769 -0.14724501 -0.13596706 0.01242844 -0.07063026 -0.05420734 0.12682684 0.11256313 0.13176247 0.07093656 -0.04956806 -0.07715746 -0.03253671 0.07280999 -0.02980326 -0.14006126 -0.01255641 0.13811221 0.11381624 0.15658453 0.19333430 -0.04633260 0.19292652 -0.09036776 0.18927730 0.17493610 -0.06594178 -0.04281807 -0.06981582 -0.06097742 -0.05327942 -0.07909700 -0.02518830 -0.06242482 -0.05508151 -0.04318170 -0.07382634 -0.08493811 0.08579345 -0.07302694 -0.12106697 -0.03845901 -0.19847879 -0.10322121 -0.07795358 -0.08361661 -0.06017310 0.18678005 -0.14204489 0.07568611 -0.04687055 0.05164604 -0.04293360 0.14859049 0.06272202 -0.01550713 -0.01184705 -0.14630889 0.14763862 -0.16092644 0.16613442 -0.06676703 0.06140999 0.18861289 -0.06007196 0.19233683 0.12123917 -0.06773275 0.19756233 0.17005249 -0.00876844 -0.03178827 -0.05767225 -0.05720403 -0.06048855 -0.10352525 -0.04644498 -0.05315886 -0.05508700 0.00417206 -0.17867517 -0.25130482 0.12650380 -0.32055794 0.11898052 -0.27982562 0.50820528 0.16253064 -0.05000023 0.14931817 -0.01830524 -0.00136566 -0.02225084 0.07328450 -0.01056333 -0.04481025 -0.00857921 -0.21874306 0.01960336 -0.19603343 0.00492969 0.00359591 -0.20789696 0.01190856 0.20027823 0.19598331 -0.20896296 0.01908109 0.21075213 0.02711858 -0.00109225 -0.00586293 0.02315108 0.19244736 -0.00471870 -0.19220360 0.00070499 0.19438910 0.02589560 -0.20186426 0.19278835 -0.19549416 -0.18178866 -0.18764255 -0.18490467 -0.00870130 0.19254277 0.00039885 0.01177284 0.00339865 0.19915668 0.19409642 0.03270381 -0.19440565 -0.21081603 -0.00199459 -0.00847095 0.18808598 -0.19665804 -0.21193152 -0.00715534 0.18033750 0.00127944 0.18882456 0.19964393 0.23099852 0.24331716 -0.00487627 0.04169396 -0.02820517 0.01044405 -0.20329944 -0.19695552 0.20651029 -0.18691408 -0.00598329 0.19355456 0.01964660 -0.17234809 0.20803154 -0.19370290 0.20329646 0.19530904 -0.01158164 -0.19813479 -0.00543355 -0.10623081 0.19342819 -0.01051230 -0.21396485</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1865.073385</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1642.951970</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">120.728674</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1864.143240</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.975031</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-14.737826</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1982.248833</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 C C C C C H C N C H C C C C C C C C C C C C C C 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 H C C H C H C C H H H H H H H H H H H H H H H H C C H C C H C H C H C H 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 C C N C C C N Cu C H C C H H H H H H 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 C H H H C C C H C C H C C H C H H C C C C H C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="281">0.04686517 0.15448080 0.12165292 -0.09333609 -0.04538524 -0.06711031 -0.07248429 -0.03735526 0.08507715 -0.00713060 -0.63906969 -0.00277112 0.15751257 -0.05842866 -0.01343304 -0.01533984 -0.06380912 -0.02285650 -0.02247210 -0.00618485 -0.00556906 -0.03594652 -0.07482380 -0.08086158 -0.02364163 -0.00622266 -0.08250450 -0.01172743 0.08425407 -0.06839605 -0.01227912 -0.01952192 -0.00588111 -0.02213315 -0.02882765 -0.02362872 -0.08717093 -0.02526092 -0.01183369 -0.02516472 -0.01766999 0.01710685 -0.06495259 -0.05844809 -0.02279862 0.00484088 0.07227176 -0.01721304 -0.02181741 0.06198449 0.07185782 -0.02569529 -0.01541399 0.05779821 0.10253521 -0.05769363 -0.05761449 -0.06283569 -0.00334529 -0.01457166 -0.00643801 0.07502545 0.07268042 0.00871031 -0.05648073 0.06362123 0.00107028 -0.00616441 -0.01906522 -0.01930569 -0.02869643 -0.02375796 -0.06132137 -0.01803637 -0.00332400 -0.02298404 -0.02748865 -0.01894643 -0.02638161 -0.06107607 -0.06062397 -0.01971260 -0.02665911 -0.01736418 -0.08533211 -0.02402496 -0.01534396 -0.02087800 -0.01614139 -0.01998488 -0.02603757 0.08225215 0.08276178 0.09023267 0.08826228 0.06413375 0.06615073 0.06383080 0.06624527 -0.09312271 -0.04566861 -0.03676655 -0.05127193 -0.05263414 -0.06769619 0.07273198 0.04598386 0.04340175 0.13655756 0.12654178 0.14305098 -0.10356206 -0.02355679 -0.01883568 -0.11376844 -0.07361287 -0.04856515 0.07075609 0.07212761 0.10335369 0.09879223 -0.10607044 -0.05154629 -0.05015601 0.16164842 -0.01991486 -0.03763176 0.10272908 -0.30678375 0.07367726 -0.35817820 -0.15599448 0.18738851 -0.11375992 0.22089625 -0.08252032 -0.05438222 0.08010444 0.03078858 0.03471640 0.03474456 0.05437827 0.07854418 0.09863372 0.04727329 0.09634759 0.08269936 0.08892321 0.17340769 0.13218031 0.05594123 0.13274702 0.04254240 -0.05828310 -0.05671491 0.03451813 -0.02725732 -0.05081831 0.04132239 -0.02472530 0.06933165 -0.04841785 0.09204743 -0.10241878 0.06994981 0.15048200 -0.02882407 -0.03372580 -0.04056341 -0.33323996 -0.03995768 -0.34002746 -0.07644299 0.09319019 -0.09401065 0.20380127 -0.13225250 0.10116797 0.19864174 -0.07609524 -0.09149882 -0.10417327 0.09854041 0.08589868 0.04705626 0.11754631 0.11344346 0.09497698 0.03380790 0.04950277 -0.03906929 -0.03127568 -0.67168349 0.16127763 -0.07597334 0.14920177 -0.70907223 0.43712505 -0.11179029 0.10473243 -0.10538823 -0.03643202 0.07843206 0.03529651 0.07116521 0.10546660 0.08796477 0.03609441 -0.00864638 -0.08062579 -0.02763872 -0.06218480 -0.05793973 0.00088667 -0.05819959 0.08677182 0.07308090 0.00268395 -0.06170890 0.04671385 -0.05642080 -0.02173524 -0.02286505 -0.05736043 0.06252251 -0.03500188 -0.00615997 -0.01876658 0.08443249 -0.06430384 -0.01358864 0.07312033 -0.03217483 -0.00575614 -0.00926057 -0.01320395 -0.02048704 0.08450904 -0.00420919 -0.06044435 -0.02367190 0.06172562 0.07338557 -0.06702172 -0.01613689 -0.01008190 -0.00794327 -0.02852175 0.07257923 -0.00435512 -0.01263243 -0.00539110 0.09197844 -0.01152971 0.08991738 0.05369593 0.52377023 -0.18667120 0.16864281 0.12127104 0.15693638 -0.05834620 -0.00407809 -0.00140389 0.06324170 -0.00621994 -0.02357004 0.08868223 -0.05182071 -0.01749275 0.08446334 -0.00567535 0.06258873 0.08336415 -0.07142450 -0.02191495 -0.05517304 -0.03206850 0.08443679 -0.02915044 0.00310323</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.81516512 0.64458495 0.76506524</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.000407</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">130.70179734 -3.32142216 -12.93243734 79.38699250 6.16613190 -210.08878984</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="2888">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="2888">2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="2888"
                            units="nonsi:electronvolt">-116.250262 -73.739093 -73.581519 -73.491024 -23.999657 -23.914068 -23.804653 -23.787862 -23.678303 -23.653357 -23.482276 -23.446230 -23.298325 -23.227377 -23.071469 -23.041029 -22.957208 -22.788275 -22.768170 -22.591647 -22.524035 -22.317524 -22.287737 -22.272741 -22.263340 -22.136276 -22.001593 -21.968323 -21.867312 -21.844964 -21.826358 -21.711762 -21.695563 -21.615493 -21.506366 -21.480105 -21.420485 -21.387896 -21.316735 -21.202096 -21.011252 -20.987124 -20.853631 -20.748892 -20.655871 -20.597404 -20.551581 -20.473758 -20.464220 -20.365209 -20.354654 -20.346126 -20.251461 -20.239101 -20.155853 -20.029529 -19.977651 -19.881683 -19.783528 -19.704523 -19.693468 -19.646841 -19.593292 -19.584318 -19.566475 -19.528731 -19.507007 -19.370051 -19.307656 -19.273959 -19.183280 -19.138078 -19.112588 -19.102105 -19.055358 -19.008959 -18.990456 -18.918517 -18.911821 -18.891422 -18.835889 -18.785073 -18.693113 -18.624581 -18.555182 -18.447054 -18.443701 -18.183782 -18.154368 -18.135323 -17.951590 -17.794916 -17.714204 -17.693047 -17.617783 -17.441035 -17.401185 -17.273177 -17.248341 -17.174974 -17.122977 -17.083489 -17.051583 -16.987664 -16.965262 -16.958277 -16.941185 -16.932330 -16.843977 -16.769148 -16.725519 -16.670316 -16.616241 -16.556085 -16.478600 -16.440502 -16.297282 -16.274742 -16.215555 -16.177335 -16.077625 -16.073827 -16.048265 -16.029375 -15.934568 -15.874802 -15.791678 -15.656523 -15.649606 -15.563545 -15.476852 -15.419788 -15.383599 -15.295207 -15.240174 -15.079691 -15.061584 -15.051588 -15.014986 -14.917132 -14.857724 -14.833298 -14.814335 -14.765534 -14.684803 -14.564935 -14.558719 -14.534374 -14.466648 -14.414743 -14.407722 -14.361197 -14.324777 -14.282764 -14.267017 -14.115225 -14.056111 -14.019850 -13.980536 -13.902607 -13.764925 -13.722648 -13.630428 -13.610451 -13.558582 -13.549505 -13.520215 -13.447195 -13.439165 -13.432042 -13.424909 -13.382570 -13.294944 -13.213530 -13.201296 -13.095426 -12.965932 -12.906942 -12.875356 -12.826279 -12.807146 -12.756522 -12.712744 -12.688084 -12.627209 -12.578168 -12.535333 -12.531710 -12.517825 -12.468323 -12.441943 -12.417961 -12.367621 -12.318724 -12.310484 -12.206723 -12.127482 -12.117961 -12.078838 -12.030056 -12.019036 -11.999059 -11.975324 -11.922214 -11.909200 -11.885518 -11.869921 -11.856926 -11.820698 -11.762480 -11.754671 -11.735566 -11.724098 -11.709986 -11.649483 -11.644487 -11.618965 -11.580347 -11.534676 -11.516979 -11.501184 -11.474478 -11.459406 -11.376067 -11.356485 -11.341298 -11.313548 -11.307855 -11.294517 -11.280719 -11.272787 -11.270484 -11.256627 -11.236312 -11.213097 -11.165174 -11.131426 -11.126399 -11.097754 -11.079876 -11.069780 -11.064125 -11.051511 -11.029899 -11.026990 -11.017736 -10.998643 -10.982773 -10.945964 -10.942270 -10.915184 -10.909318 -10.895623 -10.868479 -10.814310 -10.803878 -10.785178 -10.782729 -10.768508 -10.751882 -10.728159 -10.712419 -10.701983 -10.674200 -10.646589 -10.632300 -10.584192 -10.577605 -10.565034 -10.540204 -10.488538 -10.477689 -10.450204 -10.410605 -10.377865 -10.370033 -10.365298 -10.348056 -10.322036 -10.313810 -10.285677 -10.243098 -10.188156 -10.169603 -10.160108 -10.128756 -10.125602 -10.074480 -10.045003 -10.008077 -9.989850 -9.946351 -9.927788 -9.900634 -9.894204 -9.820727 -9.802618 -9.789002 -9.775894 -9.769947 -9.716403 -9.714281 -9.696628 -9.686932 -9.650847 -9.637478 -9.625457 -9.573259 -9.563889 -9.533142 -9.495353 -9.481525 -9.469457 -9.456884 -9.444815 -9.429582 -9.400720 -9.395126 -9.360301 -9.347624 -9.346487 -9.323333 -9.315026 -9.307393 -9.289016 -9.282250 -9.257669 -9.243276 -9.212120 -9.195929 -9.170484 -9.134516 -9.089362 -9.078731 -9.003900 -8.978198 -8.950365 -8.917278 -8.905664 -8.884970 -8.850922 -8.828808 -8.781813 -8.775977 -8.741735 -8.721303 -8.666434 -8.616282 -8.612357 -8.594779 -8.550681 -8.545045 -8.522191 -8.521893 -8.492401 -8.463465 -8.433112 -8.425450 -8.406689 -8.379364 -8.368025 -8.322090 -8.302918 -8.287454 -8.259586 -8.229187 -8.217305 -8.197675 -8.193848 -8.134642 -8.090052 -8.061275 -7.963852 -7.915617 -7.896115 -7.832816 -7.807426 -7.792942 -7.758118 -7.748794 -7.733583 -7.642212 -7.536750 -7.492912 -7.395299 -7.380688 -7.373348 -7.361415 -7.275262 -7.247625 -7.155467 -7.092578 -6.996664 -6.969024 -6.916359 -6.871659 -6.850653 -6.836614 -6.820546 -6.790220 -6.760044 -6.677057 -6.566938 -6.554994 -6.498700 -6.467414 -6.355879 -6.335357 -6.274053 -6.254302 -6.219019 -6.184348 -6.066781 -5.977699 -5.933659 -5.902257 -5.888561 -5.804264 -5.623572 -5.533352 -5.060951 -4.869981 -4.822512 -4.437274 -4.417423 -4.175891 -3.669448 -3.345898 -3.263373 -3.083369 -2.910419 -2.868308 -2.809578 -2.764233 -2.739473 -2.685341 -2.578148 -2.472197 -2.443611 -2.430932 -2.378043 -2.335194 -2.294356 -2.198192 -2.095661 -2.002274 -1.962161 -1.878427 -1.829720 -1.814737 -1.721900 -1.661511 -1.645687 -1.582553 -1.576371 -1.483050 -1.461787 -1.417331 -1.393875 -1.354125 -1.317828 -1.296168 -1.220427 -1.120177 -1.079474 -0.937173 -0.880237 -0.795485 -0.610058 -0.534285 -0.448506 -0.409491 -0.308624 -0.249318 -0.189095 -0.048020 0.179888 0.187426 0.289388 0.358934 0.396533 0.418853 0.536945 0.565204 0.590126 0.626421 0.651492 0.723784 0.758747 0.775836 0.795970 0.872940 0.888952 0.946286 0.962238 0.997201 1.040199 1.074214 1.076344 1.157243 1.210727 1.214487 1.260160 1.284750 1.345313 1.367575 1.379912 1.417159 1.437376 1.569657 1.573248 1.631637 1.648372 1.716354 1.734616 1.757513 1.799879 1.817484 1.861215 1.869125 1.891700 1.938521 1.984583 2.013282 2.048844 2.089891 2.147377 2.177524 2.245014 2.309628 2.335355 2.343607 2.380812 2.416758 2.445865 2.472682 2.493532 2.506076 2.538846 2.553813 2.593532 2.625534 2.683725 2.731421 2.741603 2.775012 2.785984 2.818930 2.850807 2.878051 2.892777 2.940312 2.948668 2.962426 2.983295 3.013051 3.039064 3.063759 3.085782 3.136526 3.193771 3.201410 3.207352 3.232012 3.242175 3.288526 3.324186 3.344837 3.364604 3.411356 3.434389 3.471507 3.486009 3.493227 3.512476 3.571078 3.585943 3.617808 3.618908 3.635078 3.667768 3.711290 3.728525 3.748688 3.755041 3.804790 3.823798 3.841174 3.875746 3.926310 3.930855 3.972971 3.984905 3.992330 4.012162 4.018372 4.031285 4.039204 4.093045 4.095977 4.119594 4.157053 4.170670 4.183461 4.189897 4.223383 4.235528 4.284065 4.339924 4.385228 4.418476 4.452307 4.464430 4.504516 4.541945 4.545379 4.551057 4.583297 4.610361 4.630297 4.643174 4.664384 4.685375 4.722701 4.730558 4.769696 4.810343 4.838239 4.842956 4.887013 4.895604 4.940745 4.991150 4.996284 5.013075 5.036024 5.038907 5.078795 5.124780 5.173671 5.195401 5.210220 5.242363 5.261889 5.270309 5.296419 5.323030 5.356645 5.378731 5.393706 5.405943 5.408483 5.449059 5.476019 5.493023 5.531199 5.563098 5.588502 5.630463 5.649815 5.678812 5.693111 5.755440 5.804382 5.822282 5.854506 5.891799 5.913622 5.926518 5.983467 6.001096 6.044117 6.073342 6.085482 6.110331 6.137616 6.154124 6.181685 6.204819 6.251699 6.266388 6.308705 6.372083 6.389108 6.422384 6.424428 6.455185 6.478820 6.489712 6.532525 6.586266 6.615457 6.621459 6.657731 6.692288 6.719787 6.761569 6.803911 6.869673 6.901233 6.928747 6.975956 6.995201 7.033390 7.082157 7.106949 7.127729 7.163486 7.191201 7.210056 7.270532 7.278888 7.288133 7.337691 7.364485 7.395631 7.407570 7.452771 7.464960 7.492742 7.543308 7.569601 7.582227 7.632388 7.650726 7.665817 7.730190 7.769380 7.781463 7.814652 7.844737 7.883270 7.920044 7.953098 7.998169 8.010437 8.053972 8.075585 8.123571 8.150799 8.173466 8.191228 8.274306 8.293722 8.336542 8.396828 8.401335 8.459049 8.518188 8.520670 8.537871 8.555847 8.597108 8.648751 8.676460 8.709261 8.713921 8.737796 8.760140 8.784576 8.829246 8.853572 8.881756 8.928120 8.945507 8.976451 8.997069 9.039712 9.064194 9.080362 9.142842 9.166795 9.180985 9.225567 9.266511 9.290656 9.306521 9.339244 9.342014 9.380723 9.416426 9.439084 9.472463 9.493382 9.500014 9.506048 9.563979 9.574664 9.586165 9.618071 9.625760 9.643926 9.683081 9.703286 9.731932 9.748400 9.770988 9.798970 9.807903 9.834336 9.861212 9.864036 9.896718 9.916325 9.937970 9.976715 10.020546 10.045578 10.062324 10.095237 10.147265 10.153864 10.167176 10.187332 10.208213 10.214892 10.236464 10.279613 10.304372 10.325506 10.341254 10.378662 10.406775 10.416316 10.463917 10.492624 10.501408 10.534099 10.551283 10.571714 10.576559 10.624575 10.644080 10.674964 10.688145 10.704255 10.726286 10.751856 10.771209 10.809233 10.818494 10.836856 10.854227 10.870725 10.897093 10.936237 10.968588 10.991862 11.034022 11.053231 11.065296 11.109158 11.115660 11.172937 11.198737 11.217034 11.225365 11.238683 11.272338 11.304164 11.321303 11.342706 11.366087 11.381289 11.402372 11.412628 11.417384 11.434700 11.466503 11.485526 11.512459 11.553394 11.563000 11.579722 11.600108 11.641083 11.667148 11.684908 11.698994 11.734345 11.765849 11.784839 11.791865 11.831533 11.834427 11.875867 11.890519 11.920662 11.963374 11.977291 12.025471 12.032572 12.043518 12.082560 12.097795 12.106890 12.114420 12.140571 12.163528 12.177927 12.200364 12.217520 12.232293 12.268925 12.280621 12.328021 12.363379 12.372240 12.378702 12.398906 12.420999 12.447293 12.476880 12.482869 12.487220 12.505829 12.534459 12.549466 12.556184 12.581438 12.593358 12.602224 12.637979 12.649833 12.669386 12.688410 12.725728 12.733893 12.744603 12.761878 12.778483 12.800589 12.835054 12.844321 12.871295 12.881825 12.911672 12.918271 12.975095 12.981801 12.999431 13.022322 13.042105 13.055834 13.069300 13.088707 13.118627 13.129458 13.142755 13.158410 13.199161 13.206565 13.225864 13.276101 13.301575 13.328612 13.339745 13.380304 13.394766 13.407579 13.426656 13.449828 13.482726 13.512168 13.547122 13.550620 13.585124 13.606502 13.639318 13.657950 13.688834 13.703574 13.735907 13.766286 13.782002 13.787997 13.815057 13.836999 13.870648 13.888964 13.905810 13.934806 13.966462 13.990807 14.005165 14.019926 14.066720 14.071188 14.081689 14.119853 14.145377 14.193306 14.217839 14.258387 14.284463 14.306960 14.327700 14.349467 14.364407 14.392925 14.410612 14.460017 14.490167 14.503740 14.522681 14.552583 14.572011 14.624043 14.632082 14.648365 14.678547 14.702643 14.732479 14.787049 14.797243 14.807691 14.849949 14.880963 14.886629 14.898396 14.951732 14.978424 15.007880 15.025211 15.056884 15.078801 15.084739 15.121831 15.151942 15.193999 15.199947 15.242352 15.281706 15.291432 15.343358 15.382446 15.422750 15.452711 15.513908 15.521114 15.553490 15.569400 15.591919 15.622820 15.645245 15.670295 15.688113 15.726733 15.761033 15.766848 15.818083 15.841420 15.876355 15.920154 15.923561 15.990373 16.036141 16.043346 16.089628 16.113819 16.135124 16.178803 16.190663 16.216813 16.263898 16.302441 16.349247 16.361766 16.394328 16.435671 16.488441 16.510015 16.594967 16.630777 16.658277 16.673139 16.701036 16.753030 16.809080 16.824962 16.839434 16.899599 16.973663 17.025588 17.082247 17.157091 17.178919 17.219804 17.239493 17.283570 17.307792 17.357712 17.396956 17.430318 17.531919 17.577835 17.619224 17.657944 17.712543 17.744744 17.802667 17.863586 17.953963 17.975684 18.010317 18.057487 18.117164 18.168693 18.180361 18.318872 18.384637 18.427488 18.503567 18.563911 18.584433 18.630731 18.664920 18.763528 18.840193 18.854415 18.872171 18.944910 18.976950 19.055608 19.110404 19.194718 19.242641 19.275406 19.288470 19.335284 19.364056 19.412505 19.448571 19.485793 19.536866 19.566188 19.580809 19.603510 19.612317 19.687497 19.717984 19.793888 19.853970 19.899180 19.915917 20.029049 20.050648 20.059803 20.083602 20.103107 20.133655 20.181922 20.221087 20.277342 20.281686 20.325708 20.364986 20.401110 20.422367 20.457325 20.469861 20.486604 20.550922 20.576252 20.619712 20.635304 20.670551 20.674829 20.699513 20.747219 20.768590 20.786905 20.793889 20.814740 20.856273 20.885661 20.913936 20.924386 20.947112 20.963207 20.990592 21.044661 21.082149 21.100572 21.140373 21.169631 21.173545 21.194308 21.219745 21.265381 21.268853 21.316222 21.364668 21.387848 21.403727 21.430662 21.437576 21.490302 21.497139 21.545428 21.585382 21.591271 21.619787 21.657690 21.685428 21.714422 21.737778 21.762977 21.771714 21.798822 21.823233 21.862856 21.884441 21.906156 21.922131 21.952142 21.983119 22.011340 22.052385 22.061950 22.083574 22.098248 22.110614 22.117349 22.176992 22.201523 22.230528 22.268657 22.295223 22.357113 22.362412 22.388850 22.419234 22.427878 22.461980 22.521464 22.550242 22.590180 22.594638 22.634012 22.656700 22.681353 22.704039 22.744557 22.792226 22.834900 22.858516 22.913980 22.945515 22.981699 23.014999 23.055028 23.083000 23.109978 23.132340 23.185395 23.192983 23.243856 23.252282 23.295427 23.344195 23.405520 23.419795 23.431971 23.454283 23.499423 23.520293 23.546920 23.565410 23.593334 23.629178 23.658943 23.676291 23.717191 23.775841 23.792044 23.800787 23.847559 23.865372 23.913957 23.984372 23.989863 24.025931 24.041896 24.082926 24.115486 24.128018 24.171556 24.186244 24.219512 24.248226 24.299102 24.319511 24.366842 24.416941 24.426434 24.436410 24.457238 24.496518 24.522772 24.557255 24.578948 24.605937 24.660352 24.681702 24.724394 24.743630 24.772929 24.805117 24.845039 24.872727 24.890654 24.945314 24.954631 24.983896 25.022613 25.030923 25.063151 25.107994 25.120035 25.140472 25.170673 25.193450 25.221023 25.242080 25.261274 25.274742 25.311303 25.331792 25.343542 25.401085 25.433101 25.450842 25.503378 25.530258 25.542673 25.550806 25.589684 25.614620 25.668705 25.674966 25.722716 25.753662 25.770159 25.781412 25.825521 25.856698 25.886958 25.906974 25.917715 25.942213 25.969722 25.978875 26.017785 26.051295 26.091266 26.112765 26.114286 26.124695 26.148601 26.175768 26.190844 26.204755 26.246378 26.259291 26.275684 26.306818 26.344848 26.371669 26.407813 26.429796 26.455652 26.474834 26.487101 26.511739 26.544880 26.572534 26.596467 26.637639 26.655979 26.670898 26.694729 26.733652 26.745101 26.784775 26.818673 26.837304 26.860637 26.904862 26.920921 26.933088 26.968315 26.993640 27.025809 27.053800 27.077336 27.116036 27.127272 27.151157 27.202592 27.233937 27.241796 27.286312 27.302836 27.307472 27.395874 27.409705 27.443797 27.472175 27.528996 27.540295 27.567889 27.618495 27.632394 27.691828 27.725917 27.756670 27.765203 27.791809 27.811254 27.850793 27.863112 27.884576 27.909341 27.949281 27.965830 28.021273 28.041205 28.067113 28.083840 28.104857 28.188816 28.201274 28.223584 28.238772 28.283939 28.299541 28.328582 28.344820 28.393477 28.450014 28.504250 28.522911 28.559379 28.568500 28.590968 28.594962 28.613623 28.659762 28.714974 28.735732 28.759267 28.807842 28.839467 28.856392 28.896904 28.933782 28.958198 29.002253 29.032739 29.057814 29.106853 29.161478 29.194813 29.205600 29.226331 29.261351 29.302588 29.340441 29.389914 29.418454 29.426350 29.458733 29.524535 29.563385 29.615200 29.635712 29.673652 29.711799 29.727454 29.774359 29.802235 29.853681 29.868599 29.905832 29.918310 29.964947 29.989175 30.037361 30.085174 30.090980 30.134686 30.177805 30.217311 30.235951 30.264274 30.303696 30.315675 30.332983 30.370719 30.392511 30.460119 30.489752 30.516586 30.542506 30.590352 30.595431 30.614842 30.653867 30.665884 30.707916 30.718798 30.821260 30.827896 30.861016 30.879196 30.913819 30.923689 30.997578 31.006988 31.086180 31.100601 31.177246 31.207419 31.236339 31.268050 31.313407 31.326278 31.395781 31.402891 31.498642 31.575926 31.594526 31.692102 31.719963 31.816714 31.910043 31.988026 32.026809 32.050944 32.147786 32.195582 32.222649 32.264257 32.350302 32.390200 32.461977 32.516364 32.679184 32.735740 32.815256 32.842814 32.875815 32.953338 32.992516 33.071541 33.134782 33.166821 33.255242 33.269112 33.355444 33.410476 33.429527 33.493500 33.561593 33.656392 33.751005 33.774653 33.803324 33.907589 33.937957 33.971246 34.010663 34.035815 34.113945 34.156836 34.229657 34.290448 34.314174 34.389234 34.404667 34.457486 34.507676 34.544577 34.649619 34.723751 34.751182 34.813533 34.863773 34.867387 35.002685 35.027716 35.078909 35.160208 35.210315 35.302511 35.403834 35.453807 35.521930 35.574519 35.596545 35.665162 35.773829 35.821785 35.837020 35.909943 35.956691 36.011445 36.034656 36.069038 36.144002 36.221286 36.316964 36.344948 36.390906 36.420884 36.476452 36.520551 36.553200 36.573519 36.634613 36.691785 36.753510 36.803051 36.884318 36.901677 36.945560 36.961533 37.051539 37.057226 37.142163 37.155488 37.278117 37.341561 37.372535 37.385450 37.401894 37.465397 37.519991 37.599600 37.638355 37.677710 37.709685 37.772840 37.787296 37.813853 37.866688 37.902770 37.938560 37.997543 38.089984 38.118734 38.147884 38.183297 38.225622 38.259113 38.281709 38.309747 38.361305 38.377789 38.406662 38.448858 38.474623 38.525669 38.549807 38.605059 38.657415 38.696890 38.715355 38.725803 38.758497 38.790261 38.833251 38.884406 38.906055 38.968443 38.986063 39.064497 39.065908 39.111721 39.120060 39.167168 39.239108 39.260036 39.290713 39.317706 39.427335 39.465462 39.530296 39.547636 39.580813 39.635992 39.664980 39.712437 39.740848 39.802243 39.815514 39.851028 39.860100 39.886179 39.963950 40.022640 40.089824 40.093256 40.120346 40.155934 40.187072 40.268941 40.319334 40.343732 40.422842 40.449424 40.477699 40.497352 40.544736 40.614388 40.642246 40.673707 40.686804 40.724581 40.790614 40.826649 40.829674 40.911735 40.931307 40.946934 41.005205 41.023802 41.049019 41.087583 41.095119 41.112520 41.184364 41.200319 41.243690 41.292423 41.302741 41.307513 41.331777 41.374532 41.394624 41.421239 41.479038 41.501939 41.506207 41.555597 41.577814 41.624254 41.672803 41.688921 41.718963 41.770282 41.806891 41.851528 41.872324 41.893738 41.912409 41.939709 42.005916 42.025617 42.057667 42.099203 42.156074 42.217194 42.222332 42.237804 42.320877 42.332806 42.344647 42.350792 42.383495 42.406882 42.429479 42.491010 42.503445 42.550430 42.585336 42.650734 42.656225 42.674862 42.717917 42.753243 42.768002 42.806748 42.841835 42.855356 42.882248 42.939548 42.941292 42.953302 43.001409 43.030043 43.069602 43.110592 43.118233 43.165435 43.230003 43.244145 43.288733 43.323926 43.343993 43.361504 43.400489 43.419018 43.448637 43.471942 43.502783 43.542809 43.555059 43.605092 43.617079 43.645805 43.689828 43.710857 43.729781 43.803704 43.855696 43.881060 43.902632 43.912759 43.956152 43.974493 44.011113 44.039110 44.055585 44.092530 44.166495 44.196157 44.239427 44.288928 44.309837 44.343534 44.383870 44.408781 44.445207 44.481968 44.503185 44.544853 44.549139 44.595922 44.601307 44.679722 44.689330 44.713364 44.758342 44.818835 44.836113 44.894960 44.911735 44.955865 45.014827 45.046078 45.058318 45.120202 45.178397 45.228005 45.236091 45.275059 45.288589 45.298086 45.361318 45.384815 45.404153 45.441741 45.475247 45.496016 45.524393 45.568628 45.570725 45.600249 45.655994 45.701301 45.754861 45.786750 45.817298 45.858728 45.869290 45.913404 45.981665 46.020941 46.041100 46.070774 46.088978 46.117265 46.143967 46.225684 46.294055 46.310026 46.332518 46.342330 46.385568 46.415690 46.446619 46.490717 46.533676 46.580961 46.593708 46.608353 46.696441 46.724993 46.751391 46.777530 46.806716 46.858181 46.895986 46.937917 47.009901 47.031909 47.075487 47.090021 47.133163 47.189149 47.202310 47.284519 47.312443 47.333425 47.395015 47.424581 47.462869 47.498921 47.545558 47.577316 47.589706 47.612250 47.634050 47.680528 47.744318 47.762879 47.791867 47.813938 47.865029 47.871121 47.935719 47.949065 47.967058 48.054026 48.112621 48.147630 48.194789 48.255838 48.292816 48.337552 48.347415 48.401388 48.410917 48.461783 48.520485 48.570952 48.571523 48.610249 48.657241 48.688931 48.752443 48.788361 48.864006 48.897964 48.915227 48.951212 48.993117 49.043881 49.069027 49.122754 49.142777 49.165627 49.265978 49.275770 49.335262 49.404100 49.444075 49.452094 49.480108 49.516893 49.564874 49.681830 49.725773 49.763584 49.812781 49.832749 49.857158 49.923213 50.001957 50.019100 50.060114 50.068503 50.109820 50.141039 50.202759 50.256259 50.275801 50.296655 50.334153 50.410451 50.441780 50.459896 50.535112 50.549784 50.606336 50.656692 50.666797 50.754516 50.791559 50.815352 50.859464 50.906460 50.941577 50.959335 50.984772 51.019407 51.075638 51.102646 51.135986 51.175694 51.225625 51.273965 51.306104 51.357285 51.375102 51.453078 51.480921 51.541967 51.571735 51.594821 51.663770 51.716457 51.735216 51.777082 51.780523 51.807246 51.824054 51.885920 51.927294 51.969938 52.013767 52.039522 52.060739 52.071339 52.115052 52.122134 52.170512 52.222353 52.264331 52.270708 52.297974 52.320402 52.343153 52.372179 52.401191 52.409811 52.461939 52.490781 52.542724 52.565443 52.591138 52.614414 52.632595 52.664143 52.679438 52.717435 52.753402 52.777111 52.791122 52.840911 52.858861 52.876775 52.909409 52.948763 52.951620 52.989162 53.024477 53.030099 53.081603 53.100120 53.123925 53.142682 53.206071 53.226892 53.249256 53.281151 53.306743 53.353795 53.377692 53.417882 53.430964 53.464528 53.489744 53.509262 53.517891 53.568582 53.606674 53.626212 53.644979 53.681784 53.714349 53.721082 53.769777 53.778700 53.795907 53.814263 53.851510 53.866445 53.916314 53.927459 53.942585 53.965179 53.987706 54.014411 54.061791 54.063647 54.110936 54.143782 54.188379 54.197187 54.209078 54.229245 54.245951 54.275358 54.312438 54.340298 54.377077 54.393929 54.403129 54.442336 54.457377 54.504291 54.522394 54.540961 54.575053 54.596568 54.625031 54.667120 54.681226 54.718272 54.736341 54.749346 54.767315 54.806991 54.823530 54.835538 54.887750 54.904137 54.930815 54.961570 55.018769 55.051001 55.058872 55.099785 55.123171 55.148234 55.162012 55.169680 55.213869 55.235561 55.248520 55.302188 55.325006 55.363575 55.377371 55.390429 55.399756 55.456121 55.466700 55.516275 55.554863 55.560756 55.628315 55.653813 55.676087 55.684632 55.769866 55.792798 55.807786 55.838626 55.862569 55.889882 55.907412 55.950757 55.980573 55.991602 56.058395 56.072679 56.092898 56.109886 56.187439 56.192041 56.225515 56.240963 56.258775 56.266306 56.326459 56.334763 56.412777 56.446679 56.462407 56.509702 56.555120 56.600940 56.624469 56.641860 56.680547 56.731868 56.774325 56.791743 56.861007 56.864270 56.911021 56.935510 56.967039 57.037807 57.068908 57.089126 57.176821 57.188579 57.217861 57.269277 57.287092 57.329800 57.340040 57.362600 57.400656 57.434190 57.503794 57.507604 57.563321 57.616111 57.673840 57.733241 57.743574 57.781123 57.813777 57.849291 57.884949 57.908180 57.941010 57.977324 58.009222 58.061905 58.083343 58.115635 58.128279 58.162738 58.180382 58.239355 58.273774 58.294706 58.324091 58.367369 58.372675 58.438781 58.489367 58.522157 58.557113 58.590286 58.611701 58.635575 58.678171 58.683014 58.754344 58.779918 58.785631 58.838661 58.865461 58.893705 58.922570 58.982959 59.018622 59.040347 59.085376 59.132432 59.176710 59.201989 59.247097 59.270019 59.282929 59.362520 59.406936 59.455445 59.470797 59.510648 59.571950 59.593177 59.618685 59.658547 59.762205 59.782094 59.806420 59.860915 59.889993 59.943566 59.971041 59.995657 60.040721 60.074570 60.095211 60.114063 60.168220 60.183860 60.227982 60.281676 60.321581 60.342172 60.392839 60.422682 60.496872 60.525946 60.549711 60.589943 60.603758 60.637612 60.666342 60.755372 60.796624 60.840101 60.886335 60.888691 60.923158 60.936032 61.048805 61.145006 61.181918 61.226550 61.308172 61.340824 61.419297 61.477247 61.489649 61.573799 61.624927 61.687328 61.753306 61.788546 61.858712 61.877860 61.945370 62.031010 62.094796 62.161150 62.174935 62.253427 62.304285 62.350583 62.378776 62.396868 62.420517 62.491577 62.587294 62.611648 62.634147 62.730011 62.766837 62.841416 62.859833 62.941756 62.974644 63.013406 63.119457 63.153364 63.227997 63.243187 63.314850 63.338048 63.366767 63.416428 63.521825 63.580136 63.654001 63.687122 63.899551 63.945862 64.035904 64.130761 64.158933 64.253813 64.305538 64.405167 64.464358 64.601773 64.674198 64.758151 64.834955 64.910106 64.942098 65.006371 65.072807 65.099710 65.204479 65.289257 65.349311 65.469893 65.545121 65.618771 65.657785 65.831565 65.900577 65.945170 65.974477 66.069869 66.168486 66.244288 66.313474 66.377761 66.458427 66.557769 66.582477 66.749112 66.800204 66.928638 66.994099 67.038059 67.119464 67.275174 67.298701 67.311182 67.461043 67.530193 67.548014 67.678255 67.779733 67.901964 68.014823 68.031542 68.221265 68.251397 68.316965 68.328920 68.378273 68.439089 68.514859 68.674532 68.773585 68.807252 68.873069 68.925277 69.032560 69.066238 69.093164 69.248335 69.354320 69.408222 69.481210 69.557962 69.647558 69.715859 69.746159 69.879278 69.897519 69.960311 70.004011 70.104396 70.183816 70.328069 70.367135 70.406381 70.456588 70.551054 70.620417 70.649486 70.750708 70.794881 70.873380 70.903148 70.978570 70.986609 71.008409 71.067925 71.107168 71.169613 71.281781 71.299287 71.332716 71.354581 71.419334 71.456440 71.493456 71.506496 71.581937 71.626953 71.715959 71.770292 71.827248 71.900728 71.941169 72.006990 72.047491 72.099310 72.247212 72.312715 72.351169 72.385890 72.488100 72.501404 72.544437 72.710651 72.790035 72.880224 72.909122 72.951847 73.075206 73.137862 73.170642 73.421149 73.483998 73.531674 73.618029 73.750530 73.810159 73.932012 73.965150 74.035876 74.198855 74.233966 74.289938 74.382255 74.429145 74.513317 74.644681 74.682320 74.855150 74.976068 75.032853 75.084641 75.177919 75.272828 75.309545 75.390926 75.523179 75.590452 75.713014 75.736644 75.819048 75.860636 75.936367 76.097973 76.194741 76.278822 76.371872 76.475495 76.533071 76.592073 76.743960 76.772335 76.826175 76.915139 76.978665 77.091269 77.201540 77.406413 77.721848 77.822410 77.940986 78.015848 78.090783 78.276239 78.395058 78.489403 78.536554 78.725366 78.811534 78.867560 78.924256 79.021674 79.156169 79.326906 79.438041 79.494268 79.536010 79.585311 79.714908 79.895653 79.979900 80.118307 80.203417 80.256505 80.409061 80.511651 80.725145 80.783093 80.810725 80.868202 81.002845 81.182772 81.420524 81.434083 81.533615 81.726043 81.915338 81.981622 82.204158 82.245059 82.357064 82.671103 82.770566 82.798944 83.050915 83.208563 83.324253 83.349699 83.458719 83.722010 83.847603 83.974658 84.061011 84.162016 84.368334 84.484239 84.596938 84.820728 84.928828 85.001693 85.225905 85.237127 85.424860 85.528545 85.717817 85.761043 85.874538 85.929146 86.125998 86.208841 86.324826 86.420991 86.705157 86.743256 86.777639 87.062442 87.116206 87.284472 87.536216 87.559389 87.707291 87.880464 88.103014 88.139218 88.426204 88.523105 88.583291 88.755844 88.942453 89.119225 89.211329 89.375226 89.553305 89.665974 89.767798 89.835630 89.938851 89.973332 90.106762 90.235318 90.480386 90.486130 90.733465 90.839696 90.910618 91.045144 91.110790 91.144250 91.225164 91.394020 91.574082 91.645319 91.666672 91.793034 91.918520 91.999296 92.160436 92.276251 92.408981 92.468949 92.542003 92.789620 92.999632 93.107592 93.162654 93.379697 93.464011 93.632032 93.797986 93.960677 94.030889 94.200353 94.321028 94.351700 94.504184 94.532314 94.760322 94.830407 94.952848 95.189771 95.261722 95.402432 95.518621 95.682197 95.819282 95.976106 96.013583 96.151329 96.267873 96.555415 96.581319 96.702985 96.976060 97.076695 97.297867 97.551472 97.641371 97.940496 98.063046 98.140031 98.268584 98.391000 98.502118 98.562326 98.597024 98.846194 98.985398 99.330721 99.385087 99.589441 99.796404 100.051681 100.338808 100.499445 100.680593 100.875434 100.963150 101.250846 101.348626 101.462737 101.693266 101.817111 102.061231 102.297270 102.520012 103.006536 103.100648 103.318134 103.843393 104.066589 104.416669 104.597764 104.879723 105.026603 105.105773 105.670431 105.765154 105.945384 106.255252 106.643785 106.877939 106.948927 107.571742 107.732804 108.061399 108.410832 108.543747 108.894529 109.290917 109.530195 109.692862 109.852234 110.063421 110.167360 110.357986 110.531858 110.984631 111.115311 111.310530 111.699784 111.812653 112.114929 112.268226 112.665020 112.698764 112.855201 112.992690 113.401263 113.714400 114.110059 114.621276 114.986406 115.063641 115.362078 115.582233 115.837681 116.209518 116.781298 116.913665 117.353748 117.446476 117.559686 117.774839 118.000308 118.496289 118.543187 118.577039 118.731127 119.597396 119.718920 119.978234 120.447566 120.673407 120.857020 121.124963 121.446010 121.713665 121.921946 121.979296 122.151544 122.237319 122.426811 122.538952 122.783718 123.096332 123.167772 123.511652 123.890456 124.074660 124.380536 124.458530 124.671605 125.018068 125.462726 125.612462 125.895185 127.255778 127.445151 127.630706 127.980294 130.466971 130.784370 130.831006 131.648447 131.754348 132.530064 132.658760 133.052385 133.343903 133.625760 133.788741 133.993246 134.136229 134.766223 135.297445 135.451154 135.699489 135.784217 135.904079 136.008317 136.301086 136.723634 136.907534 137.158243 137.412368 137.542335 137.798816 137.980099 138.160334 138.366539 138.574188 138.641275 138.705129 139.064526 139.127798 139.361181 139.529384 139.644819 139.680521 139.835872 139.951928 140.148211 140.240193 140.491929 140.636953 141.054238 141.092272 141.128506 141.386656 141.499792 142.532036 142.714099 144.790984 144.841461 148.784815 163.310042 188.679439 318.624659 322.097628 328.348257</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="2888">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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">-72.84626686</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-1982.248833</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">0.00000000050538</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00085711831621</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00254234603716</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 C C C C C H C N C H C C C C C C C C C C C C C C 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 H C C H C H C C H H H H H H H H H H H H H H H H C C H C C H C H C H C H 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 C C N C C C N Cu C H C C H H H H H H 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 C H H H C C C H C C H C C H C H H C C C C H C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="281">0.0469 0.1545 0.1217 -0.0933 -0.0454 -0.0671 -0.0725 -0.0374 0.0851 -0.0071 -0.6391 -0.0028 0.1575 -0.0584 -0.0134 -0.0153 -0.0638 -0.0229 -0.0225 -0.0062 -0.0056 -0.0359 -0.0748 -0.0809 -0.0236 -0.0062 -0.0825 -0.0117 0.0843 -0.0684 -0.0123 -0.0195 -0.0059 -0.0221 -0.0288 -0.0236 -0.0872 -0.0253 -0.0118 -0.0252 -0.0177 0.0171 -0.0650 -0.0584 -0.0228 0.0048 0.0723 -0.0172 -0.0218 0.0620 0.0719 -0.0257 -0.0154 0.0578 0.1025 -0.0577 -0.0576 -0.0628 -0.0033 -0.0146 -0.0064 0.0750 0.0727 0.0087 -0.0565 0.0636 0.0011 -0.0062 -0.0191 -0.0193 -0.0287 -0.0238 -0.0613 -0.0180 -0.0033 -0.0230 -0.0275 -0.0189 -0.0264 -0.0611 -0.0606 -0.0197 -0.0267 -0.0174 -0.0853 -0.0240 -0.0153 -0.0209 -0.0161 -0.0200 -0.0260 0.0823 0.0828 0.0902 0.0883 0.0641 0.0662 0.0638 0.0662 -0.0931 -0.0457 -0.0368 -0.0513 -0.0526 -0.0677 0.0727 0.0460 0.0434 0.1366 0.1265 0.1431 -0.1036 -0.0236 -0.0188 -0.1138 -0.0736 -0.0486 0.0708 0.0721 0.1034 0.0988 -0.1061 -0.0515 -0.0502 0.1616 -0.0199 -0.0376 0.1027 -0.3068 0.0737 -0.3582 -0.1560 0.1874 -0.1138 0.2209 -0.0825 -0.0544 0.0801 0.0308 0.0347 0.0347 0.0544 0.0785 0.0986 0.0473 0.0963 0.0827 0.0889 0.1734 0.1322 0.0559 0.1327 0.0425 -0.0583 -0.0567 0.0345 -0.0273 -0.0508 0.0413 -0.0247 0.0693 -0.0484 0.0920 -0.1024 0.0699 0.1505 -0.0288 -0.0337 -0.0406 -0.3332 -0.0400 -0.3400 -0.0764 0.0932 -0.0940 0.2038 -0.1323 0.1012 0.1986 -0.0761 -0.0915 -0.1042 0.0985 0.0859 0.0471 0.1175 0.1134 0.0950 0.0338 0.0495 -0.0391 -0.0313 -0.6717 0.1613 -0.0760 0.1492 -0.7091 0.4371 -0.1118 0.1047 -0.1054 -0.0364 0.0784 0.0353 0.0712 0.1055 0.0880 0.0361 -0.0086 -0.0806 -0.0276 -0.0622 -0.0579 0.0009 -0.0582 0.0868 0.0731 0.0027 -0.0617 0.0467 -0.0564 -0.0217 -0.0229 -0.0574 0.0625 -0.0350 -0.0062 -0.0188 0.0844 -0.0643 -0.0136 0.0731 -0.0322 -0.0058 -0.0093 -0.0132 -0.0205 0.0845 -0.0042 -0.0604 -0.0237 0.0617 0.0734 -0.0670 -0.0161 -0.0101 -0.0079 -0.0285 0.0726 -0.0044 -0.0126 -0.0054 0.0920 -0.0115 0.0899 0.0537 0.5238 -0.1867 0.1686 0.1213 0.1569 -0.0583 -0.0041 -0.0014 0.0632 -0.0062 -0.0236 0.0887 -0.0518 -0.0175 0.0845 -0.0057 0.0626 0.0834 -0.0714 -0.0219 -0.0552 -0.0321 0.0844 -0.0292 0.0031</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="281">0.9006 0.7848 0.8232 1.4788 1.4071 1.4780 1.4563 1.3914 0.8527 1.4128 2.0223 1.4116 0.7731 1.4853 1.4697 1.4708 1.4869 1.4641 1.4655 1.4690 1.4749 1.4622 1.4769 1.4733 1.4618 1.4110 1.4762 1.4704 0.8535 1.4789 1.4018 1.4149 1.4141 1.4665 1.4614 1.4616 1.4793 1.4589 1.4024 1.4660 1.4682 1.4169 1.4785 1.4876 1.4697 1.4167 0.8722 1.4701 1.4674 0.8843 0.8726 1.4658 1.4705 0.8872 0.8359 1.4859 1.4858 1.4707 1.4162 1.4670 1.4129 0.8699 0.8718 1.4185 1.4748 0.8826 1.4176 1.4130 1.4690 1.4600 1.4610 1.4656 1.4744 1.4622 1.4753 1.4622 1.4630 1.4673 1.4618 1.4838 1.4851 1.4659 1.4218 1.4658 1.4773 1.4658 1.4682 1.4733 1.4647 1.4659 1.4730 0.8543 0.8540 0.8474 0.8496 0.8822 0.8804 0.8825 0.8804 1.4788 1.4062 1.3915 1.3983 1.4403 1.4520 0.8719 0.9013 0.9034 0.8028 0.8157 0.7999 1.4797 1.4019 1.4006 1.4875 1.4492 1.4483 0.8730 0.8708 0.8412 0.8477 1.4663 1.4431 1.4545 1.3568 1.4463 1.4380 0.8409 1.4531 0.8709 1.4849 1.4132 0.7740 1.3083 0.7473 1.2687 1.2524 0.8648 0.9150 0.9134 0.9097 0.8933 0.8719 0.8472 0.9018 0.8472 0.8633 0.8619 0.7716 0.8099 0.8938 0.8166 0.9055 1.3967 1.4433 0.9150 1.4034 1.4298 0.9054 1.4015 0.8739 1.4393 0.8533 1.4800 0.8737 1.3535 1.4476 1.4536 1.4445 1.4714 1.4394 1.4641 1.4677 0.8507 1.3099 0.7616 1.3895 0.8410 0.7715 1.2398 1.3098 1.4848 0.8455 0.8583 0.9005 0.8276 0.8301 0.8525 0.9107 0.8962 1.4615 1.4114 1.8395 1.3709 1.3765 1.3674 1.8409 2.4756 1.2905 0.8403 1.2838 1.4629 0.8661 0.9039 0.8642 0.8448 0.8597 0.9023 1.4026 1.4776 1.4220 1.4802 1.4798 1.3991 1.4843 0.8517 0.8713 1.4180 1.4723 0.8995 1.4746 1.4690 1.4639 1.4743 0.8835 1.4672 1.4133 1.4752 0.8536 1.4782 1.4024 0.8714 1.4218 1.3810 1.4022 1.3845 1.4716 0.8547 1.4739 1.4841 1.4711 0.8843 0.8711 1.4769 1.4080 1.4042 1.4744 1.4719 0.8719 1.3929 1.4026 1.4748 0.8480 1.4745 0.8504 0.8938 1.2856 1.3880 0.7742 0.8261 0.7902 1.4842 1.4173 1.4121 0.8829 1.4123 1.4659 0.8500 1.4682 1.4383 0.8541 1.4021 0.8835 0.8543 1.4710 1.4172 1.4728 1.4781 0.8541 1.4598 1.4167</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="281">0.0525 0.0607 0.0552 2.5319 2.5758 2.5038 2.5535 2.5827 0.0622 2.5302 3.5497 2.5270 0.0694 2.4893 2.4614 2.4621 2.4935 2.4759 2.4740 2.4547 2.4472 2.4917 2.5145 2.5247 2.4792 2.5314 2.5218 2.4578 0.0622 2.5042 2.5479 2.5408 2.5278 2.4734 2.4847 2.4799 2.5244 2.4843 2.5469 2.4769 2.4675 2.5034 2.5013 2.4871 2.4702 2.5166 0.0555 2.4641 2.4717 0.0537 0.0556 2.4769 2.4626 0.0550 0.0616 2.4878 2.4881 2.5067 2.5255 2.4656 2.5293 0.0550 0.0555 2.5104 2.4959 0.0538 2.5194 2.5290 2.4677 2.4771 2.4850 2.4745 2.5027 2.4734 2.4438 2.4782 2.4813 2.4691 2.4829 2.4942 2.4919 2.4716 2.5417 2.4692 2.5230 2.4748 2.4650 2.4651 2.4677 2.4713 2.4702 0.0635 0.0633 0.0623 0.0621 0.0537 0.0534 0.0537 0.0533 2.5318 2.5769 2.5820 2.5898 2.5487 2.5532 0.0554 0.0527 0.0532 0.0607 0.0578 0.0571 2.5414 2.5583 2.5556 2.5432 2.5624 2.5380 0.0562 0.0571 0.0555 0.0535 2.5573 2.5464 2.5172 2.3802 2.4951 2.5374 0.0564 2.7729 0.0554 2.7936 2.7017 0.0386 2.7642 0.0318 2.7726 2.7605 0.0551 0.0543 0.0519 0.0556 0.0523 0.0496 0.0542 0.0509 0.0564 0.0540 0.0492 0.0550 0.0579 0.0503 0.0507 0.0520 2.5983 2.5500 0.0504 2.5610 2.5590 0.0533 2.5600 0.0568 2.5467 0.0546 2.5399 0.0563 2.3955 2.5017 2.5011 2.5338 2.7814 2.5382 2.7958 2.5261 0.0561 2.7428 0.0346 2.7013 0.0578 0.0299 2.7949 2.7408 2.5362 0.0560 0.0558 0.0524 0.0548 0.0565 0.0525 0.0555 0.0543 2.4947 2.5570 3.7581 2.3553 2.6460 2.3722 3.7934 6.4666 2.7823 0.0549 2.7823 2.4906 0.0555 0.0608 0.0647 0.0497 0.0523 0.0616 2.5432 2.5186 2.5424 2.4988 2.4943 2.5363 2.4903 0.0615 0.0556 2.5172 2.5039 0.0538 2.4959 2.4706 2.4760 2.4974 0.0540 2.4854 2.5283 2.4608 0.0620 2.5007 2.5484 0.0555 2.5475 2.5602 2.5442 2.5648 2.4663 0.0608 2.4466 2.4928 2.4704 0.0540 0.0555 2.5051 2.5452 2.5427 2.4498 2.4742 0.0555 2.5483 2.5473 2.4469 0.0600 2.4544 0.0597 0.0525 2.1058 2.7593 0.0571 0.0526 0.0529 2.4903 2.5250 2.5250 0.0539 2.5297 2.4754 0.0613 2.4976 2.5167 0.0615 2.5408 0.0539 0.0623 2.5174 2.5413 2.4990 2.4907 0.0614 2.4869 2.5182</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="281">0.0000 0.0000 0.0000 0.0827 0.0625 0.0853 0.0627 0.0632 0.0000 0.0641 0.0671 0.0641 0.0000 0.0838 0.0824 0.0825 0.0834 0.0828 0.0829 0.0825 0.0835 0.0820 0.0833 0.0829 0.0826 0.0638 0.0845 0.0836 0.0000 0.0853 0.0625 0.0639 0.0639 0.0822 0.0828 0.0821 0.0834 0.0821 0.0625 0.0822 0.0820 0.0626 0.0852 0.0838 0.0829 0.0618 0.0000 0.0830 0.0827 0.0000 0.0000 0.0829 0.0823 0.0000 0.0000 0.0839 0.0838 0.0854 0.0616 0.0820 0.0642 0.0000 0.0000 0.0624 0.0858 0.0000 0.0619 0.0641 0.0823 0.0822 0.0827 0.0836 0.0842 0.0825 0.0842 0.0825 0.0832 0.0825 0.0817 0.0831 0.0836 0.0823 0.0632 0.0823 0.0850 0.0835 0.0822 0.0826 0.0837 0.0828 0.0828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0825 0.0625 0.0632 0.0632 0.0636 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0825 0.0633 0.0627 0.0831 0.0620 0.0622 0.0000 0.0000 0.0000 0.0000 0.0825 0.0620 0.0784 0.1013 0.0784 0.0623 0.0000 0.0807 0.0000 0.0797 0.0411 0.0000 0.0412 0.0000 0.0412 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0633 0.0634 0.0000 0.0628 0.0621 0.0000 0.0632 0.0000 0.0624 0.0000 0.0825 0.0000 0.1004 0.0796 0.0790 0.0623 0.0805 0.0623 0.0801 0.0826 0.0000 0.0413 0.0000 0.0415 0.0000 0.0000 0.0414 0.0409 0.0832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0829 0.0629 0.0742 0.1125 0.0535 0.1112 0.0748 9.6207 0.0391 0.0000 0.0393 0.0829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0844 0.0633 0.0832 0.0838 0.0637 0.0837 0.0000 0.0000 0.0621 0.0855 0.0000 0.0859 0.0821 0.0829 0.0856 0.0000 0.0824 0.0645 0.0828 0.0000 0.0855 0.0628 0.0000 0.0629 0.0646 0.0629 0.0639 0.0826 0.0000 0.0838 0.0835 0.0821 0.0000 0.0000 0.0850 0.0630 0.0632 0.0838 0.0825 0.0000 0.0632 0.0628 0.0836 0.0000 0.0827 0.0000 0.0000 0.0848 0.0394 0.0000 0.0000 0.0000 0.0838 0.0618 0.0643 0.0000 0.0642 0.0822 0.0000 0.0860 0.0625 0.0000 0.0629 0.0000 0.0000 0.0830 0.0634 0.0833 0.0632 0.0000 0.0824 0.0620</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">-23.482</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">11</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="45">3.82 3.77 3.54 3.30 3.21 2.90 2.78 2.65 2.63 2.42 2.42 2.39 2.39 2.38 2.35 2.33 2.29 2.28 2.24 2.20 2.11 2.10 2.08 2.01 1.94 1.89 1.78 1.75 1.74 1.69 1.64 1.62 1.59 1.52 1.41 1.38 1.36 1.31 1.29 1.19 1.19 1.13 1.10 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="45">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="45">S S S S S S S S S S S S S S S S S S S S S 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="45"
                               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 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="45">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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="45">224 230 225 170 152 201 151 180 216 126 188 190 153 184 171 165 145 183 226 220 168 182 166 187 185 144 159 238 202 130 134 172 149 186 194 154 175 217 215 125 197 156 181 162 155</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="45">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 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">-23.446</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">12</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">31.92 25.63 11.16 9.50 9.10 7.09 2.07 2.05 2.01 1.84 1.72 1.55 -1.47 -1.39 -1.35 -1.25</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S P:y S S S S P:x P:x P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-18.911 -18.911 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -7.381 11.972 11.972 11.972 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 0.00 0.00 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">279 280 80 96 109 111 279 79 81 97 98 280 109 110 111 110</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">N N C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 N 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">-23.298</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">13</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">4.96 4.44 4.42 4.10 4.05 3.48 3.44 3.36 2.42 2.41 2.40 2.39 2.39 2.28 2.21 2.20 2.08 2.01 2.00 1.90 1.82 1.76 1.76 1.75 1.68 1.65 1.64 1.56 1.54 1.53 1.49 1.47 1.20 1.16 1.11 1.09 1.08 1.08 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">178 177 175 145 176 172 173 148 144 188 190 154 153 119 140 171 141 202 194 220 206 180 225 120 123 165 183 155 139 221 238 236 228 169 142 132 137 192 130 224</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">-23.227</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">14</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">6.51 6.16 5.26 4.34 3.76 3.74 3.33 3.07 3.03 2.65 2.36 2.09 2.04 1.99 1.99 1.95 1.86 1.85 1.84 1.83 1.77 1.71 1.70 1.59 1.59 1.52 1.51 1.50 1.49 1.45 1.43 1.35 1.27 1.22 1.19 1.09 1.02 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">159 127 156 128 141 169 167 144 155 139 216 195 215 148 122 152 129 174 164 124 138 121 131 119 224 145 188 154 197 140 190 221 217 166 136 220 237 149</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">-23.071</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">15</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">5.88 4.54 4.23 3.82 3.79 3.71 3.45 3.32 3.23 3.03 2.80 2.79 2.76 2.68 2.55 2.54 2.46 2.28 2.27 1.92 1.84 1.78 1.77 1.67 1.39 1.37 1.36 1.34 1.33 1.29 1.22 1.21 1.12 1.10 1.10 1.05 1.04 1.03 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">120 119 180 194 121 226 236 175 169 167 130 181 234 122 123 230 129 237 225 176 148 197 238 117 174 201 134 118 142 231 128 229 195 166 232 141 153 172 193</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">-23.041</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="41">4.61 3.90 3.56 3.41 3.29 3.21 3.19 3.08 2.97 2.93 2.82 2.71 2.41 2.35 2.33 2.23 2.08 2.06 2.03 1.96 1.83 1.80 1.77 1.73 1.63 1.62 1.59 1.57 1.51 1.50 1.49 1.49 1.46 1.36 1.36 1.33 1.32 1.22 1.21 1.20 1.20</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">138 185 133 216 221 207 127 188 178 230 124 154 217 190 128 199 184 201 224 215 132 204 226 162 177 139 165 170 149 238 123 225 214 192 151 134 161 166 129 173 157</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">-22.957</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="40">5.96 5.49 4.86 4.67 4.51 4.46 3.67 3.12 2.92 2.78 2.46 2.37 2.34 2.33 2.15 2.02 1.97 1.92 1.88 1.70 1.64 1.60 1.49 1.48 1.46 1.36 1.34 1.32 1.31 1.29 1.26 1.24 1.22 1.22 1.22 1.19 1.15 1.10 1.04 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">S S S S S S S S S S S S S S S S 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">200 206 231 203 187 213 199 214 163 162 157 221 227 198 186 183 147 232 142 184 158 234 204 180 122 130 177 121 239 190 220 171 167 129 169 150 141 181 176 178</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">-22.788</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="41">4.06 4.01 3.84 3.48 3.46 3.45 3.07 3.03 2.81 2.64 2.54 2.53 2.43 2.40 2.39 2.37 2.14 2.04 1.91 1.89 1.85 1.82 1.79 1.74 1.58 1.53 1.53 1.49 1.44 1.42 1.34 1.28 1.27 1.25 1.15 1.12 1.10 1.07 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">195 197 204 188 175 216 217 133 132 201 139 151 187 157 154 155 172 190 186 215 176 194 202 184 192 130 156 125 124 214 152 231 129 140 165 185 146 235 224 135 182</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">-22.768</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="35">3.75 3.42 3.38 3.34 3.27 3.08 2.98 2.84 2.83 2.79 2.55 2.36 2.27 2.15 2.14 2.11 2.09 2.06 1.92 1.81 1.80 1.76 1.75 1.70 1.63 1.60 1.59 1.58 1.54 1.21 1.19 1.15 1.09 1.07 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">S S S S S S S S S S S 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">236 180 203 144 234 238 181 145 213 157 147 116 122 215 183 204 207 138 156 165 141 155 130 239 148 142 150 121 195 216 159 163 225 136 222</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">-22.592</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="43">4.22 3.84 3.47 3.30 3.28 3.25 2.76 2.69 2.60 2.42 2.40 2.37 2.15 2.04 1.95 1.89 1.87 1.79 1.76 1.75 1.67 1.63 1.58 1.57 1.55 1.55 1.53 1.38 1.34 1.34 1.32 1.32 1.25 1.22 1.16 1.13 1.11 1.07 1.05 1.02 1.02 1.01 1.01</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">167 145 166 147 116 162 231 183 165 184 187 148 134 207 181 225 144 121 180 161 226 203 157 239 174 150 194 122 169 153 213 142 204 232 124 138 127 223 208 219 197 137 126</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">-22.524</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="44">4.13 4.12 4.08 3.52 3.46 3.40 3.32 3.07 2.75 2.50 2.44 2.40 2.25 2.20 2.08 1.94 1.93 1.87 1.77 1.76 1.68 1.65 1.65 1.64 1.62 1.62 1.58 1.46 1.46 1.43 1.33 1.31 1.31 1.29 1.26 1.25 1.25 1.25 1.23 1.20 1.16 1.10 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">217 177 230 216 226 178 159 171 192 139 213 190 220 152 140 132 168 176 120 184 188 142 156 215 218 130 204 229 119 201 228 170 143 146 138 182 203 173 121 125 135 209 127 212</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">-22.318</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="36">4.50 4.38 4.38 3.16 3.15 3.13 3.06 3.05 2.97 2.84 2.67 2.53 2.51 2.43 2.41 2.19 2.19 1.86 1.84 1.81 1.79 1.79 1.78 1.56 1.48 1.37 1.36 1.27 1.26 1.26 1.22 1.13 1.13 1.06 1.04 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">176 175 194 221 197 179 193 174 234 132 236 210 199 220 217 142 173 201 182 188 195 121 147 183 154 149 126 159 178 211 216 145 237 125 227 218</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">-22.288</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="42">3.91 3.75 3.09 2.91 2.89 2.87 2.75 2.60 2.56 2.47 2.42 2.38 2.17 2.08 2.00 1.95 1.91 1.85 1.73 1.68 1.64 1.61 1.57 1.51 1.50 1.48 1.44 1.41 1.39 1.36 1.34 1.30 1.26 1.21 1.16 1.14 1.06 1.06 1.04 1.03 1.02 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">S S S S S S S S S S S S S S S S S S 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">206 200 138 116 192 207 202 155 154 165 127 181 128 119 238 147 171 190 180 160 174 201 191 183 216 198 196 168 223 167 199 215 228 236 217 233 148 120 178 139 177 235</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">-22.273</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="18">15.89 11.46 11.39 8.47 8.25 7.65 7.24 4.93 4.16 4.10 2.32 2.08 1.95 1.66 1.50 1.43 1.37 1.26</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 S S S S S S S S S S 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 -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="18">2.00 2.00 2.00 2.00 2.00 2.00 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="18">71 74 65 76 72 75 73 77 70 66 69 67 95 68 61 82 108 78</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 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">-22.263</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="20">16.63 13.13 10.62 8.30 8.22 7.05 6.92 5.10 4.93 4.31 2.89 2.59 2.14 2.09 1.57 1.40 1.15 1.12 1.09 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">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="20"
                               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</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 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="20">95 61 108 94 93 92 91 63 62 103 90 64 71 89 65 74 101 76 72 99</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">-22.136</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="36">5.76 5.28 5.03 4.55 4.18 3.99 3.39 3.28 3.27 3.23 3.23 3.23 3.03 3.00 2.73 2.42 2.26 2.16 2.04 2.02 1.89 1.84 1.84 1.51 1.45 1.37 1.29 1.28 1.15 1.12 1.07 1.07 1.05 1.04 1.02 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">153 141 152 123 128 136 129 131 155 156 137 169 164 151 148 160 122 124 119 228 118 177 117 149 189 215 237 172 174 173 221 186 134 132 225 170</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">-22.002</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="35">4.65 4.51 4.11 4.05 3.42 3.16 3.08 3.07 2.76 2.61 2.55 2.39 2.32 2.14 2.07 1.90 1.86 1.84 1.78 1.72 1.68 1.59 1.58 1.57 1.40 1.38 1.36 1.28 1.24 1.20 1.19 1.18 1.07 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 S S S S S S S S 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">125 134 119 166 170 149 219 126 144 233 181 207 197 141 156 238 192 130 206 161 117 120 116 200 148 165 225 162 205 159 191 195 129 146 138</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">-21.968</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="44">3.88 3.68 3.48 3.12 2.80 2.75 2.61 2.55 2.38 2.32 2.21 2.21 2.20 2.16 2.04 2.03 2.03 1.99 1.97 1.95 1.88 1.80 1.69 1.63 1.63 1.53 1.52 1.49 1.45 1.45 1.43 1.41 1.29 1.27 1.27 1.17 1.17 1.16 1.11 1.10 1.08 1.07 1.07 1.01</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">186 176 132 122 221 124 129 118 123 230 177 179 236 182 189 168 117 187 199 135 237 238 185 226 133 183 222 125 170 215 128 119 153 143 147 195 210 181 224 188 211 174 169 126</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">-21.867</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="30">6.86 5.70 5.68 5.24 4.42 4.41 4.11 3.81 3.76 3.74 3.68 3.59 3.35 3.26 3.24 3.24 3.19 3.09 2.95 2.84 2.84 2.72 2.58 2.52 1.42 1.30 1.18 1.16 1.13 1.06</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">103 77 61 65 108 63 62 70 99 101 90 66 64 82 89 74 78 69 97 98 67 68 79 81 111 109 96 80 91 92</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">-21.845</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="34">5.97 4.52 3.90 3.74 3.31 3.15 2.98 2.64 2.56 2.48 2.45 2.27 2.11 2.10 2.05 2.05 1.99 1.98 1.92 1.87 1.77 1.68 1.61 1.59 1.55 1.47 1.47 1.29 1.28 1.24 1.21 1.13 1.11 1.05</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">126 226 173 155 172 169 229 140 224 141 217 218 139 125 212 129 128 192 237 162 209 160 214 121 184 205 189 156 194 143 206 230 154 215</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">-21.826</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="30">6.27 6.23 5.42 5.01 4.93 4.85 4.83 4.65 4.19 4.10 3.86 3.81 3.76 3.62 3.28 3.23 3.01 2.90 2.46 2.44 1.73 1.68 1.57 1.50 1.47 1.43 1.37 1.33 1.32 1.21</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 -18.911 -14.091 -18.911</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">77 65 103 74 70 108 61 66 69 63 67 62 68 90 64 89 82 78 101 99 79 81 91 92 73 75 97 279 98 280</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 N C-1 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.712</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="38">3.97 3.52 3.28 2.96 2.90 2.90 2.53 2.51 2.47 2.33 2.22 2.13 2.09 2.05 1.99 1.97 1.93 1.87 1.80 1.77 1.76 1.73 1.69 1.67 1.63 1.57 1.48 1.46 1.43 1.36 1.34 1.26 1.13 1.11 1.10 1.09 1.06 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">S S S S S S S S S S S S S S 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">122 177 194 118 193 148 228 137 178 181 151 152 184 121 217 125 235 145 210 196 202 192 124 201 159 233 136 149 195 117 207 218 160 156 185 231 203 163</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">-21.696</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="43">4.99 4.64 3.10 2.82 2.45 2.36 2.35 2.34 2.33 2.25 2.21 2.03 1.98 1.98 1.97 1.95 1.90 1.79 1.75 1.73 1.67 1.56 1.48 1.47 1.46 1.42 1.41 1.34 1.33 1.31 1.30 1.28 1.24 1.19 1.16 1.16 1.14 1.13 1.09 1.07 1.06 1.03 1.02</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">151 134 215 189 231 222 149 152 129 225 187 122 203 157 132 209 162 146 195 202 204 213 130 156 211 238 164 172 181 184 235 236 193 191 192 173 148 137 219 194 223 127 210</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">-21.615</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="29">6.74 5.23 4.18 3.98 3.94 3.66 3.65 3.64 3.57 3.39 2.88 2.87 2.41 2.29 2.22 2.15 2.10 2.09 1.98 1.97 1.60 1.59 1.41 1.38 1.36 1.36 1.30 1.24 1.18</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">231 227 199 200 162 133 232 198 203 163 161 214 207 158 140 239 185 186 171 147 157 150 220 196 156 234 116 218 212</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">-21.506</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="40">4.33 4.14 3.97 3.74 3.01 2.92 2.86 2.81 2.75 2.74 2.72 2.65 2.59 2.58 2.57 2.53 2.50 2.47 2.42 2.40 2.38 2.34 2.32 2.26 2.24 2.24 2.19 2.16 2.02 1.97 1.90 1.79 1.70 1.68 1.57 1.24 1.20 1.12 1.09 1.07</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">79 81 97 98 76 75 68 69 78 94 72 80 73 67 93 92 82 99 89 91 90 96 109 101 95 71 70 64 111 66 74 63 108 110 62 83 77 100 84 103</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">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 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">-21.480</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="41">5.66 3.98 3.61 3.48 3.41 3.24 2.66 2.66 2.50 2.38 2.33 2.19 2.14 2.06 2.05 1.96 1.82 1.72 1.69 1.66 1.61 1.52 1.51 1.43 1.40 1.36 1.30 1.30 1.29 1.29 1.28 1.27 1.22 1.19 1.17 1.16 1.12 1.11 1.03 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">S S S S S S S S S S S S S S S S S 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">157 158 200 140 168 123 224 237 220 163 169 182 142 150 126 199 212 164 198 218 153 181 172 209 131 132 211 205 197 177 222 203 156 225 228 187 171 208 202 167 236</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">-21.420</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="40">4.93 4.61 4.34 4.19 4.02 4.00 3.80 3.54 3.10 2.95 2.93 2.78 2.76 2.60 2.58 2.40 2.35 2.28 2.17 2.15 2.13 2.05 1.97 1.97 1.97 1.93 1.88 1.87 1.72 1.65 1.55 1.48 1.36 1.35 1.29 1.23 1.18 1.17 1.13 1.11</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 -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 -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">97 98 99 79 101 81 78 82 103 94 95 93 77 280 76 71 72 279 89 111 92 90 68 109 91 75 69 64 67 73 96 100 63 80 70 102 62 83 66 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">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 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-21.388</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="38">5.89 4.50 4.42 3.23 2.83 2.56 2.52 2.44 2.42 2.42 2.33 2.11 2.07 2.03 2.01 1.99 1.87 1.87 1.85 1.80 1.65 1.61 1.59 1.58 1.50 1.48 1.42 1.42 1.42 1.41 1.29 1.24 1.17 1.15 1.14 1.04 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">S S S S S S S S S S S S S S 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">207 197 170 116 134 214 192 150 147 174 171 230 213 219 143 196 208 155 138 133 205 157 161 176 195 127 179 167 130 169 145 126 148 184 146 233 137 135</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">-21.317</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="34">7.46 3.90 3.83 3.51 3.41 3.38 3.35 3.27 3.16 3.15 2.89 2.80 2.75 2.52 2.39 2.14 1.97 1.96 1.87 1.86 1.57 1.52 1.51 1.29 1.28 1.27 1.27 1.23 1.17 1.17 1.12 1.06 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">S S S S S S S S S S 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">234 232 239 147 220 229 132 223 204 203 166 116 205 173 202 226 191 142 238 135 133 162 134 174 178 198 179 146 236 182 188 128 152 214</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">-21.202</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="37">4.47 4.02 3.77 3.38 3.34 3.25 3.05 2.94 2.76 2.75 2.43 2.22 2.19 1.90 1.86 1.84 1.62 1.61 1.56 1.55 1.49 1.48 1.44 1.43 1.39 1.36 1.31 1.26 1.23 1.17 1.16 1.12 1.08 1.07 1.05 1.04 1.03</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">185 186 226 203 182 168 157 162 231 169 202 123 229 165 138 183 143 224 135 160 239 198 124 155 238 150 227 142 176 161 192 232 163 167 158 212 218</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">-21.011</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="31">4.45 4.34 4.28 4.13 3.62 3.60 3.21 3.02 2.84 2.41 2.39 2.36 2.33 2.06 2.01 1.91 1.87 1.86 1.84 1.72 1.60 1.57 1.55 1.55 1.51 1.42 1.34 1.31 1.26 1.11 1.08</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">235 195 199 172 192 206 211 202 208 147 149 150 171 213 146 134 162 203 128 161 143 227 201 196 234 170 185 132 168 156 210</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">-20.987</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="35">5.09 4.80 4.09 3.93 3.31 2.91 2.87 2.63 2.52 2.42 2.29 2.24 2.10 2.08 1.89 1.87 1.64 1.62 1.61 1.55 1.52 1.45 1.44 1.42 1.34 1.31 1.30 1.27 1.27 1.24 1.20 1.18 1.13 1.11 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">S S S S S S S S S S S 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">119 181 233 141 236 129 215 122 116 148 217 147 151 223 154 146 198 208 117 130 220 200 219 171 136 209 159 194 177 227 128 193 231 196 238</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">-20.854</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="38">5.35 4.11 3.89 3.65 3.57 3.54 2.80 2.75 2.46 2.41 2.23 2.16 2.11 2.06 1.95 1.87 1.73 1.69 1.62 1.61 1.57 1.49 1.47 1.46 1.42 1.36 1.35 1.34 1.33 1.28 1.17 1.16 1.14 1.13 1.10 1.09 1.08 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">155 200 122 177 167 193 210 236 191 218 119 178 217 223 127 156 116 120 139 166 160 215 234 198 239 133 128 194 207 182 188 192 174 212 118 161 130 163</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">-20.749</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="39">3.86 3.78 3.63 3.41 3.17 2.78 2.73 2.69 2.57 2.53 2.46 2.25 2.16 2.13 2.10 2.08 1.97 1.95 1.93 1.89 1.85 1.79 1.78 1.74 1.65 1.62 1.60 1.55 1.49 1.48 1.37 1.34 1.31 1.21 1.16 1.09 1.08 1.05 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">124 153 136 224 140 135 177 145 176 166 194 186 141 221 154 197 125 233 157 212 228 179 132 167 219 185 137 143 187 205 165 218 204 129 216 199 131 226 209</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">-20.656</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="36">4.66 3.33 3.33 3.23 3.04 3.00 2.88 2.69 2.66 2.64 2.59 2.51 2.48 2.22 2.20 2.17 2.09 1.87 1.84 1.75 1.71 1.68 1.59 1.56 1.54 1.48 1.46 1.45 1.44 1.38 1.29 1.29 1.25 1.18 1.08 1.08</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">144 149 173 237 207 205 228 230 211 160 199 196 197 159 219 134 148 158 236 231 147 184 224 152 208 214 172 170 132 137 180 128 192 146 185 229</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">-20.597</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="28">7.74 6.58 6.04 4.76 3.37 3.07 3.00 2.91 2.86 2.56 2.38 2.21 2.16 2.13 1.99 1.83 1.82 1.82 1.69 1.56 1.53 1.22 1.18 1.17 1.08 1.06 1.02 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">164 118 117 131 120 152 127 123 151 156 222 130 145 136 174 181 137 121 159 126 154 122 153 124 134 187 125 191</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">-20.552</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="36">3.52 3.24 3.22 3.18 2.78 2.54 2.52 2.33 2.31 2.31 2.20 1.96 1.91 1.78 1.78 1.76 1.76 1.70 1.69 1.64 1.60 1.58 1.51 1.48 1.46 1.42 1.34 1.34 1.30 1.22 1.16 1.13 1.06 1.04 1.03 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">210 129 179 212 226 200 139 189 209 199 197 137 201 156 188 125 174 161 153 190 148 146 237 128 143 228 169 135 162 218 180 183 181 204 213 165</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">-20.474</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="18">17.78 14.78 11.77 11.13 5.39 4.61 4.49 4.21 3.56 3.53 3.29 3.23 2.95 2.56 -1.99 1.27 1.23 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">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="18">S S S S S S S S S S S S S S P:z S 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 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 -14.091</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 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="18">100 102 97 98 105 83 104 101 107 106 84 99 79 81 96 85 86 82</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 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">-20.464</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="18">18.35 15.07 11.90 10.81 5.70 4.88 4.47 4.08 3.90 3.74 3.51 3.44 2.83 2.80 -1.66 1.32 1.11 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">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="18">S S S S S S S S S S S S S S P:z S 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 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 11.972 -14.091 -14.091 -14.091</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 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="18">83 84 79 81 85 86 100 82 102 87 88 78 97 98 80 105 104 107</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 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">-20.365</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="29">4.77 4.75 4.18 3.84 3.44 3.11 2.94 2.72 2.58 2.55 2.38 2.37 2.30 2.29 2.29 2.28 1.99 1.79 1.74 1.67 1.59 1.56 1.44 1.35 1.30 1.28 1.26 1.23 1.17</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">121 189 222 180 228 167 120 225 136 217 154 209 130 117 118 146 160 229 135 141 174 151 215 143 203 126 145 142 157</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">-20.355</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="37">3.07 2.97 2.95 2.71 2.69 2.62 2.57 2.57 2.56 2.50 2.44 2.43 2.30 2.29 2.07 2.00 1.85 1.84 1.83 1.82 1.75 1.73 1.71 1.63 1.56 1.48 1.43 1.38 1.34 1.33 1.31 1.24 1.15 1.14 1.13 1.06 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">S S S S S S S S S S S S S 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">238 233 162 219 169 217 189 209 236 223 133 191 131 208 141 152 146 145 163 214 196 159 215 203 231 235 157 220 128 222 211 148 171 158 161 188 117</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">-20.346</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="31">8.87 8.11 7.38 6.35 5.60 5.10 3.69 3.66 3.03 3.03 2.76 2.44 2.25 2.19 2.13 2.08 1.98 1.97 1.92 1.91 1.79 1.70 1.50 1.45 1.35 1.34 1.34 1.31 1.20 1.15 1.04</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">77 71 74 103 95 108 110 84 68 109 80 102 81 111 89 65 72 76 96 69 83 67 61 98 93 78 94 90 64 100 99</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 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">53</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">8.37 8.17 6.80 5.85 5.70 4.56 4.49 3.51 3.34 3.03 2.83 2.54 2.40 2.09 2.08 1.91 1.89 1.88 1.69 1.66 1.61 1.46 1.40 1.35 1.34 1.29 1.21 1.19 1.17 1.15 1.03 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">S S S S S S S S 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">95 108 103 71 74 77 102 89 84 100 61 98 68 90 83 81 64 65 93 94 97 69 111 96 107 67 72 76 79 106 105 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">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 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-20.239</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="41">4.11 4.07 3.04 2.88 2.75 2.68 2.67 2.33 2.08 2.05 1.94 1.92 1.82 1.77 1.74 1.73 1.72 1.71 1.70 1.68 1.62 1.58 1.54 1.47 1.46 1.39 1.26 1.26 1.23 1.21 1.21 1.21 1.12 1.11 1.08 1.08 1.04 1.03 1.02 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">S S S S S S S S S S S S S S S S S 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">144 137 175 178 216 130 172 195 218 224 148 212 192 222 210 229 211 193 125 138 143 235 136 149 184 234 171 147 127 239 118 157 160 117 173 154 170 207 132 215 214</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">-20.156</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">3.22 3.11 2.99 2.95 2.93 2.83 2.61 2.45 2.33 2.24 2.11 2.10 2.03 2.01 1.85 1.78 1.77 1.74 1.66 1.64 1.59 1.47 1.39 1.33 1.32 1.29 1.27 1.27 1.22 1.21 1.21 1.20 1.12 1.12 1.08 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">S S S S S S S S S S S S 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">212 218 164 160 193 192 195 176 138 180 235 210 166 132 237 122 155 215 116 147 137 207 120 131 169 177 201 191 183 211 162 119 124 143 142 234</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">-20.030</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="33">4.64 4.45 4.45 4.05 4.04 3.55 2.86 2.74 2.25 2.22 2.19 2.15 1.79 1.75 1.73 1.71 1.68 1.64 1.62 1.60 1.58 1.52 1.45 1.41 1.35 1.34 1.32 1.22 1.22 1.06 1.05 1.03 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">S S S S S S S S S 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">196 142 227 231 139 207 190 159 184 237 194 213 186 195 176 222 221 217 179 128 188 211 154 215 163 219 145 135 168 234 209 223 220</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">-19.978</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="33">5.21 4.71 4.05 3.82 3.35 3.13 3.06 2.63 2.45 2.34 2.28 2.26 2.01 2.01 1.95 1.95 1.89 1.74 1.73 1.71 1.68 1.67 1.60 1.60 1.59 1.38 1.25 1.23 1.19 1.13 1.12 1.08 1.07</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">220 185 202 194 140 135 179 170 166 187 151 161 143 138 176 121 199 219 126 158 203 214 225 205 206 226 180 239 197 125 123 162 174</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">-19.882</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="27">5.77 5.73 4.91 4.46 4.34 4.14 3.99 3.67 3.50 3.33 3.10 3.07 2.80 2.70 2.63 2.43 2.30 2.28 2.09 1.58 1.53 1.41 1.33 1.31 1.16 1.04 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">S S S 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">198 171 204 150 133 206 158 200 163 213 182 187 221 186 157 208 184 214 232 165 174 234 227 168 188 154 162</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">-19.784</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="40">6.16 5.82 3.28 2.64 2.58 2.43 2.42 2.30 2.17 2.16 2.12 2.09 2.02 1.88 1.80 1.79 1.78 1.74 1.63 1.59 1.56 1.55 1.51 1.50 1.32 1.31 1.30 1.30 1.26 1.20 1.20 1.18 1.18 1.13 1.10 1.09 1.06 1.06 1.02 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">230 205 146 192 172 224 132 155 122 229 147 119 116 156 145 125 203 169 225 131 197 134 161 178 201 128 191 221 120 157 175 160 130 183 118 204 206 177 238 151</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">-19.705</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="34">9.22 3.95 2.99 2.88 2.49 2.46 2.27 2.26 2.20 2.14 2.04 2.02 1.95 1.80 1.79 1.72 1.69 1.66 1.59 1.47 1.45 1.44 1.39 1.32 1.27 1.20 1.18 1.18 1.18 1.17 1.16 1.13 1.12 1.07</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">115 201 123 210 177 126 226 190 229 238 188 215 181 228 168 153 155 114 159 217 218 225 222 197 129 182 127 166 149 154 134 209 233 143</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">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-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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.693</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="11">51.78 9.41 5.44 5.23 3.80 3.50 3.11 1.91 -1.89 -1.13 -1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S S S P:x P:z P:x P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-14.091 -14.091 -6.661 -18.911 -6.661 -6.661 -5.593 -5.593 11.972 11.972 10.544</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 1.00 2.00 1.00 1.00 0.67 0.67 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">115 114 59 278 58 60 114 114 114 114 60</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">C-1 C-1 H-1 N H-1 H-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">-19.647</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="30">4.72 4.67 4.51 4.30 4.18 3.97 3.23 3.22 3.17 3.07 2.79 2.38 2.27 2.12 2.07 1.95 1.91 1.89 1.76 1.72 1.46 1.31 1.27 1.19 1.13 1.11 1.07 1.06 1.03 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">S S S S S S 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">239 186 168 232 183 138 196 223 142 165 213 203 139 235 158 191 187 190 182 204 234 149 163 236 127 198 150 185 184 181</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">-19.593</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="33">7.55 6.75 6.48 5.65 3.43 3.32 3.18 3.18 3.01 2.99 2.98 2.91 2.76 2.67 2.66 2.65 2.48 2.33 2.17 2.00 1.85 1.50 1.38 1.36 1.30 1.30 1.27 1.15 1.14 1.13 1.13 1.06 1.03</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">84 65 83 68 71 85 61 75 77 102 87 88 86 100 78 89 69 74 67 82 73 95 105 103 92 107 115 99 104 90 106 108 64</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">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 C-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-19.584</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="26">8.03 6.68 5.27 5.04 4.86 4.48 3.65 3.58 3.27 2.92 2.83 2.71 2.58 2.52 2.41 2.24 2.16 2.16 2.15 2.08 2.08 2.00 1.81 1.70 1.49 1.42</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 -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 2.00 2.00 2.00 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="26">61 89 84 102 100 83 95 103 92 99 90 101 64 108 91 107 105 87 85 86 88 104 106 65 110 68</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 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">-19.566</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="27">16.27 7.39 6.61 5.07 4.47 4.30 4.04 3.32 3.29 3.22 2.78 2.29 2.28 2.24 2.12 2.05 1.91 1.53 1.45 1.42 1.31 1.29 1.12 1.05 1.05 1.04 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 P:x P:y S S S S S S S P:x</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 -18.911 -14.091 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593</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 1.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">110 109 111 102 100 96 80 280 112 279 113 65 106 105 104 107 68 279 280 84 115 82 75 71 78 77 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 N C-1 C-1 C-1 C-1 C-1 C-1 C-1 N N 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">-19.529</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="38">3.51 3.33 3.19 2.98 2.72 2.64 2.52 2.45 2.40 2.37 2.35 2.29 2.14 2.08 2.05 2.05 1.96 1.77 1.72 1.52 1.49 1.44 1.41 1.39 1.36 1.30 1.30 1.21 1.20 1.19 1.19 1.18 1.16 1.15 1.13 1.06 1.03 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">S S S S S S S S S S S S S S 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">185 150 238 219 167 211 208 161 118 152 144 140 151 235 139 191 126 173 124 123 180 148 233 220 128 162 129 236 147 186 196 182 169 200 178 135 199 164</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">-19.507</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="38">4.05 3.90 3.02 2.74 2.45 2.42 2.36 2.34 2.28 1.98 1.95 1.94 1.93 1.89 1.85 1.85 1.84 1.72 1.68 1.67 1.66 1.62 1.58 1.45 1.44 1.40 1.39 1.38 1.37 1.35 1.34 1.27 1.20 1.19 1.13 1.12 1.11 1.11</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">216 229 119 116 127 143 149 206 231 224 136 175 171 121 153 233 223 122 124 186 132 197 178 192 146 134 213 181 130 188 239 221 195 138 237 160 152 173</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">-19.370</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="37">4.62 4.23 3.57 3.36 2.94 2.44 2.28 2.24 2.24 2.24 2.23 2.10 2.01 1.99 1.90 1.89 1.86 1.81 1.80 1.78 1.77 1.73 1.73 1.66 1.63 1.60 1.56 1.50 1.49 1.48 1.30 1.30 1.29 1.24 1.23 1.13 1.09</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">175 170 210 136 221 202 225 157 234 206 148 132 192 180 147 207 156 125 176 219 215 231 131 218 228 193 195 135 187 212 203 116 155 162 216 201 199</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">-19.308</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="35">3.46 3.45 3.32 3.22 3.17 3.05 3.05 3.04 2.87 2.84 2.68 2.59 2.59 2.40 2.11 1.92 1.85 1.77 1.77 1.76 1.73 1.68 1.68 1.67 1.54 1.54 1.44 1.38 1.31 1.30 1.24 1.21 1.17 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">S S S S S S S S S S S 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">182 199 165 188 178 120 217 145 193 118 183 176 209 211 187 150 196 215 208 129 218 227 181 171 142 184 157 133 225 235 134 139 125 173 153</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">-19.274</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="37">5.99 5.21 5.06 4.66 4.37 3.24 2.79 2.58 2.24 2.13 2.03 1.95 1.67 1.67 1.57 1.54 1.53 1.50 1.45 1.45 1.43 1.37 1.32 1.30 1.30 1.28 1.25 1.23 1.23 1.22 1.21 1.20 1.15 1.13 1.04 1.01 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">190 179 194 168 230 135 214 143 200 220 212 138 198 156 237 184 215 188 218 175 202 139 128 193 176 210 182 152 165 124 121 221 228 238 164 223 203</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">-19.183</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="38">4.52 4.41 4.04 3.98 3.89 3.42 2.98 2.75 2.74 2.49 2.32 2.18 2.16 2.13 2.12 2.07 1.98 1.90 1.79 1.64 1.57 1.52 1.52 1.50 1.46 1.39 1.37 1.33 1.30 1.26 1.20 1.19 1.16 1.13 1.07 1.06 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">166 201 205 126 238 123 173 230 124 152 154 237 229 219 174 175 159 225 211 151 120 196 153 176 144 169 180 149 193 148 150 145 210 228 216 121 199 231</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 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">-19.138</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="36">3.91 3.83 3.18 3.16 3.08 2.97 2.74 1.99 1.97 1.96 1.95 1.89 1.89 1.86 1.83 1.81 1.73 1.69 1.68 1.59 1.58 1.55 1.55 1.49 1.44 1.42 1.41 1.38 1.30 1.27 1.20 1.17 1.17 1.08 1.05 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">S S S S S S S S S S S S 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">142 174 183 154 233 137 134 165 149 169 209 223 191 228 117 188 216 181 217 199 163 145 159 189 178 138 170 225 210 236 227 140 206 200 118 121</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">-19.113</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="17">18.24 15.90 15.24 15.04 6.71 6.39 5.62 4.76 2.26 -2.08 -1.84 1.79 1.78 1.55 1.36 1.21 1.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S P:z P:z P:z S P:z S S P:z 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 -5.593 11.972 11.972 -6.661 -5.593 -6.661 -6.661 -5.593 -6.661</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 0.67 0.00 0.00 1.00 0.67 1.00 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">76 75 73 72 66 70 69 67 71 71 74 10 65 11 9 74 13</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 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">-19.102</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="18">15.34 13.35 13.17 12.81 9.68 9.49 8.13 7.56 2.26 2.24 -1.72 1.67 -1.41 1.39 1.31 -1.26 1.23 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 P:z S P:z S S 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 11.972 -6.661 11.972 -6.661 -6.661 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 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">94 93 92 91 63 62 90 64 95 61 95 38 108 3 36 61 15 37</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 C-1 H-1 C-1 H-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">-19.055</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="36">5.20 4.12 3.95 3.46 3.10 2.88 2.87 2.70 2.46 2.33 2.32 2.29 2.29 2.25 2.05 2.03 1.87 1.83 1.81 1.77 1.63 1.62 1.62 1.57 1.50 1.35 1.22 1.16 1.15 1.08 1.08 1.06 1.05 1.05 1.04 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">S S S S S S S S S S S S 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">172 160 164 205 235 226 207 177 212 162 128 224 184 200 167 146 138 130 127 215 125 195 210 230 203 176 143 156 133 218 155 225 168 197 178 122</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">-19.009</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="27">6.97 6.69 6.41 5.74 5.58 5.14 2.98 2.90 2.88 2.87 2.70 2.70 2.69 2.64 2.19 2.19 1.58 1.57 1.46 1.46 1.44 1.25 1.21 1.11 1.07 1.02 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">S S S S S S S S S S S S S S S S P:x S P:y 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 -7.381 -14.091 -7.381 -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 1.00 2.00 1.00 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">96 111 80 109 113 112 65 61 70 67 77 68 103 89 64 63 279 102 280 84 100 106 104 87 83 88 72</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 C-1 C-1 C-1 N C-1 N 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">-18.990</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="22">7.19 6.05 5.93 5.60 5.55 4.76 4.25 3.52 3.31 3.10 2.73 2.61 2.52 2.27 2.17 2.07 2.06 2.05 1.70 1.52 1.17 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">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">131 159 137 164 144 136 127 151 145 178 118 160 121 228 117 123 153 120 152 125 124 156</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">-18.919</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="25">8.91 8.77 8.73 8.25 4.34 4.24 3.84 3.54 3.15 2.53 2.50 2.10 1.90 1.82 1.72 1.68 1.67 1.39 1.33 1.22 1.14 1.12 1.06 1.03 1.00</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 S 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 -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="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 2.00 2.00 2.00 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">70 67 69 66 189 73 75 76 72 180 222 217 212 209 63 130 64 117 134 90 62 126 224 94 5</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 C-1 C-2 C-1 C-1 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-1 C-2 C-2 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">-18.912</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="11">13.30 12.61 12.47 12.40 9.27 8.08 7.53 7.37 1.44 -1.42 -1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 1 1 1 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S S S S S S P:z 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 -6.661 11.972 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 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">90 63 64 62 91 92 94 93 1 89 61</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 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.891</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="24">7.30 7.17 6.97 6.90 6.44 4.85 4.16 3.46 3.35 3.28 3.01 2.80 2.76 2.37 2.33 2.12 2.01 1.96 1.92 1.82 1.80 1.59 1.12 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 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 -14.091 -14.091 -14.091 -14.091 -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">70 69 66 67 189 180 222 117 130 217 212 73 209 75 224 76 126 72 121 120 134 118 122 216</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 C-1 C-1 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-1 C-2 C-1 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">-18.836</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="32">4.06 3.97 3.93 3.32 3.24 3.07 2.86 2.76 2.41 2.26 2.18 2.12 2.08 2.05 1.99 1.98 1.91 1.81 1.80 1.79 1.68 1.67 1.56 1.31 1.29 1.24 1.19 1.13 1.12 1.06 1.04 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">S S S S S S S S 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">223 191 214 232 163 186 204 233 184 237 171 143 183 236 208 116 132 117 203 141 188 229 216 219 127 149 121 187 202 148 153 150</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">-18.785</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="30">5.68 4.80 4.65 4.34 4.29 4.00 3.73 3.09 2.90 2.79 2.54 2.29 2.28 1.91 1.84 1.83 1.73 1.71 1.70 1.68 1.62 1.61 1.61 1.59 1.53 1.40 1.34 1.32 1.32 1.27</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">211 135 185 147 139 220 157 133 116 213 158 161 143 191 208 165 192 201 227 186 196 190 187 235 203 200 239 171 140 170</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">-18.693</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="33">5.74 3.55 3.49 2.90 2.50 2.36 2.23 2.21 2.19 1.91 1.87 1.78 1.64 1.64 1.63 1.56 1.46 1.42 1.31 1.30 1.28 1.27 1.22 1.20 1.18 1.15 1.14 1.12 1.12 1.11 1.09 1.08 1.05</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">167 154 175 173 210 216 197 219 119 229 122 194 234 201 130 207 190 214 145 162 235 182 141 228 172 129 187 225 233 237 120 236 179</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">-18.625</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="29">6.19 5.61 5.44 4.99 4.97 4.28 3.46 3.17 2.90 2.61 2.37 2.26 2.06 1.91 1.78 1.76 1.73 1.67 1.67 1.60 1.59 1.53 1.49 1.46 1.43 1.43 1.36 1.30 1.12</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 -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</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">89 68 61 65 108 74 110 93 72 62 66 280 113 94 90 279 63 103 69 95 76 98 70 79 77 97 112 71 81</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 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.555</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="33">4.81 4.20 3.18 2.78 2.73 2.38 2.31 2.29 2.24 2.15 2.10 1.76 1.71 1.71 1.67 1.63 1.61 1.60 1.56 1.50 1.50 1.49 1.44 1.43 1.43 1.35 1.32 1.22 1.19 1.13 1.07 1.04 1.03</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">179 193 177 237 194 234 140 197 155 166 196 141 178 122 227 216 188 218 119 130 127 204 235 231 160 128 219 145 229 168 176 225 215</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">-18.447</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="35">2.77 2.65 2.51 2.45 2.43 2.25 2.15 2.10 2.02 1.99 1.89 1.85 1.82 1.82 1.80 1.79 1.70 1.46 1.46 1.45 1.39 1.26 1.26 1.23 1.20 1.20 1.19 1.17 1.17 1.12 1.12 1.12 1.08 1.06 1.03</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">146 155 129 218 228 176 233 174 215 193 153 209 172 151 224 222 118 204 237 170 213 226 119 198 140 223 219 169 123 134 208 205 125 136 148</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">-18.444</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="27">8.58 8.37 4.63 4.58 3.69 3.60 3.57 3.51 3.47 2.64 2.25 2.15 2.01 1.87 1.79 1.78 1.71 1.68 1.57 1.54 1.40 1.26 1.23 1.22 1.21 1.21 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 S S S S S S S S S S S S S S S S S P:x 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 -18.911 -18.911 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 -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 2.00 2.00 2.00 1.00 1.00 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">112 113 68 74 108 109 89 111 65 61 72 71 66 280 279 95 93 76 70 62 94 63 53 57 111 78 69</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 N N C-1 C-1 C-1 C-1 C-1 C-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">-18.184</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="16">18.92 18.02 10.32 9.24 5.40 5.12 4.08 3.46 3.33 2.55 -1.50 1.49 1.44 1.23 1.09 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S S S P:z S P:z S P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               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 -14.091 -5.593 -14.091 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 0.67 2.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">82 78 81 79 85 88 87 84 86 83 77 99 77 101 84 19</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 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.154</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="14">18.99 17.96 10.29 9.26 5.15 4.62 4.54 3.85 3.17 3.11 -1.72 1.62 1.43 1.37</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 -14.091 -14.091</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 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">99 101 98 97 107 104 105 106 102 100 103 103 82 78</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 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-18.135</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="30">4.76 4.45 4.07 3.53 3.24 3.16 3.09 2.52 2.42 2.04 1.93 1.82 1.78 1.69 1.59 1.55 1.40 1.39 1.37 1.36 1.33 1.27 1.22 1.19 1.18 1.11 1.11 1.09 1.04 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">S S S S S S 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">150 239 206 221 223 208 161 132 192 232 185 202 213 186 184 204 235 135 191 143 182 146 196 158 187 129 236 169 156 211</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">-17.952</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="28">5.59 5.59 5.28 5.02 2.90 2.82 2.73 2.30 2.22 2.12 1.91 1.86 1.73 1.58 1.56 1.46 1.43 1.34 1.33 1.32 1.24 1.19 1.13 1.07 1.06 1.03 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">S S S S S S S S S S S S S S S S S S P:y S P:y P:y S P:y P:y S P:y 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 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -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 0.67 2.00 0.67 0.67 2.00 0.67 0.67 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">158 227 163 198 232 150 239 161 183 165 138 142 229 132 192 135 143 195 199 202 200 231 197 157 203 160 162 204</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">-17.795</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="35">8.96 8.57 4.65 3.90 3.72 3.65 3.05 2.84 2.78 2.76 2.49 2.27 2.15 1.96 1.91 1.87 1.73 1.66 1.64 1.39 1.35 1.34 1.31 1.30 1.30 1.27 1.27 1.25 1.24 1.21 1.18 1.15 1.13 1.06 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 P:x S S S S P:y S S S S S S S P:y 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 -5.593 -18.911 -14.091 -14.091 -18.911 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">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 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">113 112 96 103 80 95 77 111 280 71 89 279 109 101 68 108 92 97 91 74 280 75 79 99 57 62 53 63 73 78 82 98 56 52 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-1 C-1 C-1 C-1 C-1 C-1 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 N C-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 C-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">-17.714</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="27">3.78 3.53 3.27 3.03 3.00 2.79 2.58 2.48 2.47 2.42 2.22 1.86 1.70 1.64 1.60 1.56 1.44 1.42 1.42 1.41 1.37 1.28 1.16 1.14 1.13 1.04 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">146 179 193 195 226 209 237 218 141 149 196 156 181 128 124 137 177 205 189 131 126 238 129 164 219 161 198</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">-17.693</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="33">9.48 6.99 4.49 4.25 3.91 3.64 3.45 3.35 3.09 2.87 2.19 2.15 1.94 1.84 1.83 1.80 1.74 1.66 1.63 1.52 1.46 1.44 1.36 1.36 1.28 1.26 1.25 1.16 1.15 1.14 1.13 1.01 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 P:x S P:y 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 -18.911 -14.091 -18.911 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -6.661 -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 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">112 113 77 80 103 96 71 279 95 280 68 79 89 111 97 109 75 81 73 92 91 101 98 53 82 74 78 108 52 66 70 62 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-1 C-1 C-1 C-1 C-1 C-1 C-1 N 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 H-1 C-1 C-1 C-1 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">-17.618</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="30">3.16 3.15 3.08 2.91 2.88 2.57 2.56 2.51 2.17 2.05 2.01 1.78 1.74 1.52 1.45 1.44 1.44 1.31 1.27 1.23 1.20 1.18 1.18 1.17 1.15 1.10 1.08 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">S S S S S S S S S S S S S S S S P:y P:y S P:y S P:y S 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 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -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 2.00 2.00 0.67 0.67 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">163 138 227 232 198 229 158 143 202 135 142 161 239 165 237 183 140 139 226 199 197 201 132 230 175 204 150 231 200 185</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">-17.441</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="29">2.61 2.56 2.44 2.30 2.20 2.07 2.02 1.90 1.83 1.81 1.60 1.54 1.44 1.43 1.35 1.27 1.26 1.18 1.17 1.15 1.13 1.12 1.11 1.07 1.05 1.04 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 S S S S S S S S S S P:x S P:x S P:x P:x P:x P:x S P:x P:x S P:x P:x P:x P:x P:x P:x</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 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -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 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">218 148 120 201 122 205 169 209 238 219 128 174 196 121 181 197 144 167 166 167 153 145 136 141 119 151 124 123 202</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">-17.401</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="26">2.51 2.23 1.74 1.61 1.59 1.55 1.52 1.51 1.48 1.48 1.46 1.46 1.45 1.43 1.35 1.35 1.30 1.27 1.27 1.21 1.20 1.18 1.16 1.12 1.07 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">S S S S S S S S S S P:y S S S S S P:y S P:y S P:y P:y P:y S P:y 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 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -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 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 0.67 0.67 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">160 187 136 173 131 211 236 116 154 221 155 234 166 167 172 142 220 203 174 127 238 169 186 177 141 153</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">-17.273</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="29">3.81 3.44 2.94 2.16 2.11 1.84 1.69 1.69 1.67 1.63 1.58 1.47 1.46 1.44 1.38 1.34 1.26 1.25 1.24 1.22 1.20 1.17 1.16 1.13 1.13 1.12 1.08 1.08 1.07</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 P:y S S S P:y S S S P:x P:y S P:y S S S P:x S S P:y P:y P:y P:x P:x</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 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -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 0.67 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">152 124 170 118 136 174 153 146 205 237 123 144 210 121 151 148 224 159 160 226 131 145 173 194 141 119 127 125 120</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">-17.248</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="21">21.08 14.81 13.84 4.09 3.70 2.25 2.09 2.09 2.07 2.02 1.97 1.88 1.70 1.68 1.55 -1.29 1.15 1.14 -1.08 1.06 1.05</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 2 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S P:y P:y S S S S S P:x S S P:x S P:y S S P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -5.593 -5.593 -6.661 -6.661 -6.661 -14.091 -6.661 -5.593 -14.091 -6.661 -5.593 -6.661 11.972 -14.091 -14.091 11.972 -6.661 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 2.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 0.67 2.00 1.00 0.67 1.00 0.00 2.00 2.00 0.00 1.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">110 113 112 111 109 56 52 55 77 51 109 103 57 111 53 109 71 79 111 54 95</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 C-1 H-1 C-1 C-1 H-1 C-1 H-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">-17.175</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="22">3.50 2.79 2.65 2.29 2.25 1.86 1.85 1.78 1.74 1.69 1.55 1.52 1.51 1.49 1.32 1.28 1.19 1.15 1.15 1.11 1.11 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 S S S S S S S S P:y 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 -14.091 -5.593 -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 2.00 0.67 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">228 137 151 117 149 178 225 153 146 173 148 145 125 126 119 177 152 122 191 141 155 139</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">-17.123</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="17">2.83 2.34 2.14 1.98 1.82 1.75 1.66 1.46 1.42 1.30 1.27 1.23 1.20 1.20 1.19 1.15 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">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">235 164 207 128 191 137 177 127 193 147 123 219 86 85 179 162 166</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-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">-17.083</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="16">16.12 15.95 10.14 9.65 4.22 2.70 2.58 1.72 1.67 1.62 1.54 1.50 1.43 1.41 1.41 -1.10</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 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S P:y S P:x S S S S S S S S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 11.972</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 2.00 2.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">86 85 104 105 83 25 100 29 45 24 47 27 28 26 46 83</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 H-1 H-1 H-1 H-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">-17.052</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="17">5.71 5.55 3.12 2.33 1.49 1.49 1.42 1.35 1.32 1.27 1.27 1.19 1.18 1.05 1.04 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">S S S S S P:x P:y S P:y S S P:y S P:y 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 -5.593 -5.593 -14.091 -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="17">2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 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="17">86 85 159 234 144 127 83 212 124 211 193 128 164 156 231 131 122</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 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-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.988</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="13">14.69 14.00 6.99 6.23 3.85 2.49 1.73 1.69 1.63 1.42 1.39 1.24 1.14</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">S S S S P:x S S P:y S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -5.593 -6.661 -14.091 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">2.00 2.00 2.00 2.00 0.67 1.00 1.00 0.67 1.00 2.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">104 105 86 85 100 45 47 83 43 106 44 25 48</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 H-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">-16.965</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="18">3.17 2.94 2.85 1.67 1.51 1.38 1.37 1.37 1.29 1.27 1.23 1.19 1.19 1.19 1.17 1.12 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">S S S S S S S S S S S S S P:y S S 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 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091</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 2.00 2.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">106 185 107 140 139 157 87 104 147 171 216 88 148 138 164 199 121 179</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-1 C-2 C-1 C-2 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.958</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="19">16.11 15.97 8.44 8.23 3.20 2.81 2.14 2.04 1.98 1.96 1.92 1.67 1.65 1.57 1.38 1.35 1.12 1.10 1.06</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 P:x S S S S S S S P:y 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 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">106 107 88 87 102 31 50 33 32 49 34 105 84 23 22 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">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 H-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.941</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="18">22.20 20.33 11.05 10.39 4.07 3.41 3.22 2.66 2.59 2.57 2.35 2.02 1.96 1.43 1.38 1.34 1.29 1.11</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 P:y S S S S S S P:x S S S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">87 88 106 107 84 23 18 21 19 20 22 102 31 50 49 84 34 32</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 H-1 H-1 H-1 C-1 H-1 H-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">-16.932</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="11">5.85 5.30 2.90 2.74 1.80 1.46 1.36 1.22 1.21 1.12 1.04</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">S S S S S P:x S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-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="11">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="11">105 104 86 85 210 100 237 229 231 176 180</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">C-1 C-1 C-1 C-1 C-2 C-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">-16.844</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="22">2.79 2.52 2.26 1.57 1.48 1.35 1.34 1.25 1.23 1.22 1.20 1.19 1.19 1.13 1.13 1.12 1.11 1.08 1.07 1.04 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 P:x S S S P:y S S P:x S P:y</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 -5.593 -14.091 -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="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 0.67 2.00 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="22">175 120 162 195 168 207 167 200 143 213 239 150 194 214 186 230 226 155 170 121 226 119</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">-16.769</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="38">3.12 3.11 3.00 2.83 2.59 2.51 2.43 2.42 2.41 2.30 2.30 2.22 2.18 2.04 1.95 1.88 1.81 1.71 1.63 1.63 1.55 1.45 1.39 1.37 1.34 1.31 1.28 1.26 1.24 1.19 1.19 1.14 1.10 1.04 1.04 1.02 1.01 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">S P:x 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 S P:x S P:x S P:x S P:x S S S S S S P:x P:x S S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -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 -5.593 -14.091 -5.593 -6.661 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">2.00 0.67 2.00 0.67 0.67 2.00 0.67 2.00 0.67 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 0.67 2.00 0.67 1.00 2.00 1.00 2.00 2.00 2.00 0.67 0.67 2.00 1.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">158 200 163 199 214 206 157 221 220 133 171 203 227 198 231 221 182 162 204 206 213 213 187 168 184 204 264 171 248 220 133 239 116 184 150 245 161 147</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 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">-16.726</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="23">2.37 2.28 2.14 2.11 2.00 1.99 1.73 1.73 1.71 1.67 1.59 1.51 1.26 1.24 1.23 1.21 1.17 1.15 1.14 1.10 1.09 1.07 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">S S S S S S S S S S S S S S S S S P:y S S S 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 -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</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 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">224 172 212 125 130 225 215 199 135 229 231 123 155 186 146 189 174 216 182 140 119 230 150</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">-16.670</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="25">2.80 2.34 2.32 2.12 1.77 1.71 1.66 1.60 1.44 1.36 1.33 1.32 1.26 1.24 1.24 1.22 1.21 1.17 1.14 1.14 1.12 1.10 1.08 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 P:y S S S S S P:y S P:y P:y S P:y S P:y P:y 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 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -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 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 2.00 0.67 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">222 122 117 236 119 169 129 145 121 211 186 173 220 142 178 223 130 154 155 120 228 181 174 218 208</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">-16.616</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">2.78 1.86 1.81 1.74 1.67 1.63 1.53 1.44 1.36 1.35 1.21 1.21 1.20 1.10 1.08 1.07 1.07 1.06 1.05 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 S S S P:y S S S P:y S S S S S P:y S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               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 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">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 2.00 2.00 0.67 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">212 236 174 149 189 144 141 165 137 151 181 124 217 178 200 173 143 226 210 203</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">-16.556</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="26">2.56 2.48 1.97 1.79 1.73 1.59 1.55 1.49 1.48 1.42 1.35 1.27 1.26 1.18 1.14 1.12 1.12 1.09 1.09 1.07 1.06 1.05 1.05 1.03 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 P:x S S S S S S S S P:x S P:x S S S S S P:x S P:x S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               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 -5.593 -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="26">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 0.67 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="26">213 233 203 232 150 239 166 160 116 220 187 165 216 182 136 133 117 134 129 147 204 186 146 148 145 224</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">-16.479</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="33">3.07 2.33 2.22 2.10 2.07 1.75 1.74 1.56 1.55 1.54 1.52 1.49 1.45 1.44 1.43 1.40 1.33 1.31 1.30 1.28 1.24 1.21 1.18 1.17 1.14 1.13 1.08 1.05 1.05 1.04 1.03 1.02 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">S S S P:x S S P:x S S P:x S P:x P:x P:x S P:x S P:x S S P:x S P:x S P:x S P:x P:x P:x S S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 0.67 0.67 2.00 0.67 2.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 0.67 2.00 0.67 0.67 0.67 2.00 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">205 151 123 224 174 202 230 126 121 217 152 134 201 120 125 197 146 121 166 218 216 201 126 225 229 172 170 122 238 178 197 167 196</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">-16.440</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="26">2.49 2.35 2.30 2.26 2.24 2.02 1.96 1.88 1.88 1.81 1.73 1.68 1.60 1.48 1.45 1.45 1.45 1.41 1.36 1.33 1.23 1.14 1.13 1.11 1.02 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 S P:x S S P:x S P:x S P:x P:x S S S P:x P:x 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 -14.091 -5.593 -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 -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 2.00 0.67 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 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">198 150 116 165 239 162 184 182 183 147 220 168 233 227 171 188 171 231 168 183 221 187 237 187 165 223</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">-16.297</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="22">3.89 3.65 3.20 3.07 2.11 1.86 1.78 1.67 1.64 1.59 1.47 1.43 1.40 1.34 1.25 1.17 1.13 1.13 1.13 1.08 1.04 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 P:x P:x S P:x S S S S S S P:x S S S P:x</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 -5.593 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">223 208 161 214 190 204 183 133 188 133 192 165 191 235 233 206 213 132 184 192 209 214</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">-16.275</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="26">3.12 2.64 1.98 1.92 1.91 1.87 1.86 1.78 1.78 1.69 1.68 1.64 1.62 1.61 1.40 1.38 1.28 1.27 1.22 1.22 1.16 1.08 1.08 1.08 1.04 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">S S S S S S P:x S S S S S S S P:y S S S S P:x P:y S S 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 -5.593 -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 -14.091 -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 0.67 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 2.00 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">188 143 203 196 208 197 190 195 179 229 227 223 176 193 132 132 194 163 232 135 165 200 182 160 156 192</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">-16.216</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="34">4.03 3.86 3.73 3.10 3.02 2.90 2.80 2.77 2.18 2.16 2.11 2.10 1.84 1.77 1.68 1.60 1.59 1.57 1.40 1.32 1.31 1.31 1.28 1.23 1.21 1.19 1.19 1.19 1.16 1.08 1.07 1.06 1.05 1.04</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 P:x S S S S S P:y S S S S S S S S S S S P:x S S S P:x S P:x P:x S S S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -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 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 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 0.67 2.00 0.67 0.67 2.00 2.00 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">71 74 68 279 80 95 108 89 113 280 96 112 70 82 109 111 77 66 78 63 73 65 99 65 103 69 62 81 77 76 75 72 73 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">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 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">-16.177</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="24">2.35 2.21 2.17 2.11 1.62 1.59 1.34 1.31 1.31 1.27 1.26 1.24 1.20 1.19 1.19 1.17 1.16 1.15 1.13 1.11 1.10 1.07 1.04 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">S S S S S S S S S S P:x S S S S S S S 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 -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 -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 0.67 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">138 134 139 209 184 132 127 181 202 233 207 230 227 196 150 140 223 175 203 225 198 189 217 143</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">-16.078</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="24">2.57 2.37 2.02 1.99 1.93 1.87 1.73 1.69 1.53 1.48 1.41 1.36 1.34 1.33 1.22 1.22 1.15 1.14 1.10 1.09 1.05 1.04 1.03 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 P:y P:y 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 -14.091 -14.091 -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 -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 2.00 2.00 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 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">164 209 131 189 137 222 237 134 217 161 127 142 179 151 144 167 130 216 136 156 146 236 218 212</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">-16.074</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="33">4.55 4.11 4.09 3.41 3.28 2.90 2.77 2.69 2.60 2.40 2.36 1.96 1.86 1.83 1.79 1.78 1.73 1.50 1.49 1.43 1.39 1.27 1.26 1.18 1.13 1.09 1.09 1.09 1.09 1.05 1.05 1.05 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">S S S S S S S S S S S S S S S S S P:y S P:y P:y P:y S P:x P:x P:x P:x P:y P:y P:y S S P:x</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 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -7.381 -7.381 -5.593 -5.593 -14.091 -6.661 -5.593</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 0.67 2.00 0.67 0.67 0.67 2.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 2.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">108 110 89 95 74 68 82 96 99 71 76 93 61 80 70 62 63 91 73 103 61 90 65 81 109 69 279 280 94 64 94 35 75</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">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 N N 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">-16.048</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="31">4.66 3.67 3.64 3.49 3.38 3.29 2.96 2.81 2.72 2.61 2.34 2.25 2.07 1.80 1.74 1.67 1.61 1.59 1.56 1.54 1.54 1.37 1.34 1.27 1.22 1.17 1.15 1.12 1.09 1.05 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 P:z S P:z S S S S P:z S S P:z S P:z S P:z S S S P:z S S P:z S P:x S S P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-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 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -6.661 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">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 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 1.00 2.00 0.67 2.00 0.67 2.00 2.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">78 79 74 72 77 81 85 75 82 71 99 76 80 88 103 97 83 73 98 93 108 14 101 96 92 79 107 83 84 95 65</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 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 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-16.029</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="30">4.71 4.23 4.15 3.49 3.29 3.27 2.98 2.86 2.54 2.45 2.39 2.19 2.07 1.86 1.77 1.71 1.53 1.53 1.49 1.47 1.43 1.37 1.37 1.35 1.33 1.29 1.26 1.17 1.15 1.11</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 P:z S S P:z S S P:z S P:z S S S S S P:z P:y P:z S S S S S P:z S P:z P:y P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -6.661 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 2.00 2.00 2.00 1.00 2.00 0.67 2.00 0.67 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">101 94 103 98 97 108 107 91 96 99 95 105 78 92 72 93 74 98 61 79 85 75 41 64 100 81 77 92 71 63</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 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">-15.935</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="23">4.15 3.92 3.78 3.44 2.88 2.66 2.12 2.01 1.54 1.39 1.35 1.30 1.28 1.26 1.25 1.19 1.19 1.17 1.17 1.14 1.12 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">S S S S S S S S P:y P:y S S P:y P:y S S S S P:y P:x P:y 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 -5.593 -14.091 -14.091 -14.091 -6.661 -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 0.67 2.00 2.00 2.00 1.00 0.67 0.67 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">135 227 158 147 157 229 192 140 199 223 191 232 132 150 190 235 234 256 190 183 205 230 186</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 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">-15.875</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="21">3.64 2.45 2.42 2.20 1.55 1.54 1.34 1.32 1.32 1.31 1.31 1.21 1.18 1.15 1.15 1.09 1.07 1.07 1.06 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">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">235 191 238 221 196 218 178 204 211 213 207 193 215 206 155 201 187 138 147 223 184</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">-15.792</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="24">3.64 3.12 2.75 2.42 2.05 2.01 1.92 1.60 1.53 1.52 1.41 1.31 1.29 1.26 1.22 1.17 1.14 1.09 1.08 1.07 1.07 1.07 1.07 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">S S S S S P:y S S S P:y S S S P:y S S P:x S S S P:y 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 -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 -5.593 -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 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 0.67 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">160 163 116 211 143 155 118 228 185 208 142 132 198 177 239 276 165 154 234 172 188 170 237 176</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">-15.657</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="33">4.92 4.38 4.26 3.66 3.61 3.50 3.10 2.81 2.67 2.53 2.14 2.00 1.95 1.88 1.79 1.58 1.52 1.44 1.41 1.35 1.29 1.24 1.22 1.21 1.21 1.16 1.14 1.14 1.07 1.07 1.02 1.02 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">S P:z S P:z S S S S S S P:z S P:z S S P:x S S S P:z P:x S S S S S P:z S P:x P:z S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">2.00 0.67 2.00 0.67 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 1.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 2.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">67 65 69 71 70 75 82 73 66 78 68 90 61 76 64 66 85 62 79 95 81 92 5 63 101 72 80 83 72 89 91 8 70</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">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 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">-15.650</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="32">5.11 4.98 4.95 3.56 3.43 3.36 3.10 3.09 2.82 2.65 2.58 1.91 1.60 1.54 1.48 1.46 1.45 1.41 1.33 1.29 1.28 1.28 1.27 1.25 1.23 1.22 1.15 1.13 1.11 1.09 1.09 1.07</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 S S S S P:z S S P:z S S S P:z P:z S P:y S P:y P:y S S S P:z S S S S S S P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-5.593 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -6.661 -14.091 -14.091 -6.661 -14.091 -14.091 -5.593 -6.661 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 2.00 2.00 2.00 2.00 0.67 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 0.67 0.67 2.00 2.00 2.00 0.67 1.00 2.00 2.00 1.00 2.00 2.00 0.67 1.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">61 64 90 63 62 95 92 101 89 99 91 67 65 96 70 62 69 63 98 107 105 94 71 1 97 75 15 82 93 94 2 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">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 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">-15.564</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="25">3.54 2.40 2.31 2.09 1.82 1.76 1.69 1.69 1.65 1.40 1.39 1.34 1.34 1.32 1.32 1.27 1.25 1.20 1.20 1.17 1.13 1.12 1.11 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 P:x S S P:x</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 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -5.593</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 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">136 137 210 222 141 148 176 153 237 196 195 274 207 175 124 145 121 139 159 193 169 138 194 119 144</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 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">-15.477</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="27">3.32 3.26 2.31 2.17 1.86 1.77 1.64 1.58 1.57 1.55 1.51 1.49 1.47 1.34 1.27 1.27 1.26 1.23 1.15 1.15 1.15 1.14 1.05 1.04 1.04 1.02 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">S S P:x P:x S S S P:x S S P:x S S S S S P:x P:x S S S S P:x P:x S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -5.593 -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 -6.661 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">2.00 2.00 0.67 0.67 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 1.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">205 149 217 145 230 215 166 201 144 218 174 148 173 224 125 120 229 197 251 197 216 191 225 126 167 159 216</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 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">-15.420</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="25">3.24 3.22 3.17 3.10 3.01 2.83 2.44 2.34 2.32 2.32 2.16 2.02 1.87 1.76 1.72 1.58 1.55 1.41 1.38 1.37 1.29 1.27 1.08 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 S P:x S S S S S P:y 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="25"
                               units="nonsi:electronvolt">-14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -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="25">2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 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="25">68 65 279 109 77 111 81 61 280 89 103 66 113 112 69 79 80 98 74 97 76 72 87 96 62</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">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 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">-15.384</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="19">2.67 1.79 1.79 1.56 1.55 1.53 1.53 1.49 1.47 1.41 1.40 1.30 1.28 1.27 1.26 1.21 1.17 1.06 1.06</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 S P:y</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 -14.091 -5.593</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 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">154 180 194 205 176 177 225 118 193 117 219 134 195 229 135 143 226 162 132</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">-15.295</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="21">3.71 2.83 1.87 1.81 1.75 1.74 1.71 1.69 1.57 1.57 1.56 1.51 1.43 1.39 1.30 1.27 1.25 1.15 1.13 1.13 1.09</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:y S S P:y S S P:y S P:y S S S S S S P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               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 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">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 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">164 118 126 156 228 152 122 212 240 128 211 121 131 129 265 173 156 122 119 120 218</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 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-15.240</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="27">4.10 3.86 3.29 3.06 2.87 2.87 2.55 2.10 2.07 1.84 1.68 1.56 1.56 1.54 1.50 1.42 1.40 1.34 1.34 1.31 1.30 1.27 1.18 1.05 1.04 1.04 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">S S S P:y S S S S P:x S S S P:z S S S P:x S S P:z S S S S S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -6.661 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 2.00 2.00 0.67 1.00 2.00 2.00 2.00 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">96 110 103 280 80 61 89 77 279 65 68 97 97 98 69 66 109 106 81 101 54 104 90 86 62 99 98</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-1 N 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 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">-15.080</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="24">3.83 3.53 2.23 2.01 1.82 1.71 1.58 1.54 1.52 1.46 1.44 1.40 1.34 1.31 1.26 1.23 1.22 1.22 1.17 1.14 1.14 1.12 1.07 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">S S S S S P:y P:y S S P:y S S S S P:y S S P:x S S P:x P:y P:y P:x</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 -5.593 -14.091 -14.091 -5.593 -6.661 -14.091 -14.091 -6.661 -5.593 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 1.00 2.00 2.00 1.00 0.67 2.00 2.00 0.67 2.00 2.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">210 222 237 166 175 129 238 189 121 181 261 169 193 266 193 212 125 236 170 174 179 176 169 194</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 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">-15.062</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="27">7.20 6.95 6.78 6.24 5.74 5.56 4.87 4.86 4.60 4.16 2.30 2.06 1.96 1.96 1.79 1.76 1.71 1.63 1.55 1.52 1.51 1.43 1.40 1.37 1.19 1.19 1.07</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 P:z P:z P:z P:z S P:x P:y P:x S S S S S P:x S P:x S S P:y</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 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -14.091 -6.661 -5.593</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 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 2.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">70 72 66 67 69 76 75 73 74 68 71 65 5 69 65 73 8 7 10 13 4 67 11 75 84 9 68</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 H-1 C-1 C-1 C-1 H-1 H-1 H-1 H-1 H-1 C-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">-15.052</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="27">7.20 6.85 6.84 6.40 5.77 5.68 5.63 5.28 4.83 4.55 2.54 2.08 1.99 1.91 1.79 1.73 1.63 1.63 1.61 1.59 1.58 1.57 1.55 1.52 1.43 1.23 1.13</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 P:z P:z P:z P:z P:y P:y S P:y S S S P:x P:y S S S S P:x P:x</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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -5.593</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 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">93 63 62 94 90 64 92 91 89 108 61 95 91 90 1 64 38 2 37 95 92 36 30 15 3 61 108</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 C-1 H-1 C-1 H-1 H-1 H-1 C-1 C-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">-15.015</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="21">1.77 1.76 1.74 1.64 1.63 1.53 1.50 1.50 1.50 1.45 1.44 1.36 1.34 1.23 1.21 1.13 1.13 1.08 1.07 1.06 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 S S P:y S S P:y S S S P:x 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 -14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -14.091 -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="21">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 0.67 2.00 0.67 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">199 156 180 128 229 135 219 176 132 231 159 205 232 193 236 127 201 227 143 215 150</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">-14.917</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="14">2.40 2.35 1.71 1.45 1.37 1.22 1.21 1.19 1.10 1.06 1.05 1.05 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">S S S S S S P:y P:y S P:y S S S P:y</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 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">211 239 160 143 208 238 154 187 200 122 220 212 139 140</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">-14.858</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="20">2.71 2.61 2.59 2.13 1.73 1.56 1.49 1.29 1.27 1.26 1.24 1.23 1.21 1.18 1.13 1.09 1.09 1.06 1.06 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">S S S P:x S P:x S S P:y S P:x S P:y S P:x P:x P:x P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 2.00 0.67 2.00 0.67 2.00 1.00 0.67 2.00 0.67 2.00 0.67 2.00 0.67 0.67 0.67 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">196 191 235 195 150 230 161 257 190 117 148 145 220 223 172 192 173 139 133 197</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.833</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="27">4.25 3.86 3.36 3.16 2.16 2.15 2.14 1.91 1.78 1.73 1.66 1.66 1.55 1.53 1.46 1.45 1.40 1.33 1.29 1.28 1.25 1.24 1.22 1.16 1.13 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 P:z S S S P:x P:z S S P:x S P:z S S S P:x P:z P:z P:z</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 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593</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 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">65 83 68 84 67 73 71 86 85 70 87 88 61 66 72 100 69 69 74 66 75 102 89 79 81 67 83</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 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">-14.814</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="25">3.88 3.52 3.19 3.07 2.30 2.05 2.03 2.03 2.02 1.73 1.72 1.67 1.55 1.51 1.45 1.40 1.39 1.34 1.27 1.26 1.24 1.20 1.15 1.12 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 P:z S S S S S P:z S P:z S P:z S S S P:z P:y P:z 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 -14.091 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -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 0.67 2.00 2.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 2.00 2.00 2.00 0.67 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">61 100 102 89 95 64 105 63 91 107 104 106 65 62 108 98 90 93 92 83 68 64 62 100 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">-14.766</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="23">2.23 2.10 1.50 1.48 1.47 1.42 1.29 1.27 1.18 1.16 1.13 1.10 1.06 1.06 1.05 1.04 1.04 1.04 1.04 1.04 1.03 1.02 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:x P:y P:y P:x P:x P:x P:x P:y P:x P:y P:x P:y P:y P:x P:y P:y P:x P:y P:x P:y P:y P:x 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 -5.593 -5.593 -5.593 -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">123 120 167 141 169 237 236 178 152 154 174 166 175 155 144 159 136 169 153 141 119 149 156</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">-14.685</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="11">2.92 1.81 1.58 1.33 1.16 1.15 1.11 1.07 1.04 1.01 1.00</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">S P:x S S S P:y P:y S P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-14.091 -5.593 -14.091 -6.661 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 0.67 2.00 1.00 2.00 0.67 0.67 2.00 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">161 138 117 260 144 226 202 191 206 207 171</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">-14.565</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="7">1.66 1.54 1.21 1.12 1.03 1.02 1.00</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">S S S P:x P:z P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">109 111 83 80 75 142 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">C-1 C-1 C-1 C-1 C-1 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.559</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="6">1.51 1.38 1.14 1.11 1.10 1.03</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">S S S P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 2.00 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">109 111 189 142 83 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">C-1 C-1 C-2 C-2 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.534</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="16">2.70 1.70 1.57 1.30 1.28 1.22 1.20 1.13 1.12 1.08 1.07 1.06 1.06 1.06 1.05 1.02</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 S P:y P:y S P:y P:x P:x P:x S S S S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -6.661 -14.091 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 2.00 2.00 1.00 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">231 187 219 206 195 233 138 125 227 181 209 200 245 185 224 207</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 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">-14.467</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="29">2.29 2.11 2.08 1.90 1.84 1.84 1.78 1.62 1.60 1.57 1.55 1.54 1.51 1.50 1.50 1.47 1.47 1.33 1.30 1.29 1.28 1.28 1.18 1.18 1.15 1.12 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:x S P:x P:x S P:x S S P:x S S S P:x P:x P:x S S S S P:x S P:x S P:x P:x S S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -5.593 -6.661 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.67 2.00 0.67 0.67 2.00 0.67 2.00 1.00 0.67 1.00 2.00 1.00 0.67 0.67 0.67 1.00 2.00 2.00 2.00 0.67 2.00 0.67 2.00 0.67 0.67 2.00 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">200 199 221 157 214 206 133 245 163 248 227 267 158 198 199 264 146 189 158 213 171 203 198 204 227 131 203 231 187</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.415</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="26">2.91 2.23 2.23 2.04 1.89 1.64 1.62 1.56 1.55 1.53 1.50 1.35 1.31 1.29 1.29 1.27 1.24 1.21 1.13 1.12 1.12 1.11 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">S S P:x P:x P:x P:x S S S S S S S S S S S S P:x S P:x P:x S P:x P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -14.091 -14.091 -14.091 -6.661 -14.091 -6.661 -14.091 -14.091 -6.661 -14.091 -14.091 -14.091 -5.593 -14.091 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 0.67 0.67 0.67 0.67 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 2.00 0.67 2.00 0.67 0.67 1.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">157 150 213 203 204 199 133 214 203 249 205 264 167 163 268 146 120 239 163 168 239 121 248 158 134 243</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 H-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 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">-14.408</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="31">2.72 2.46 2.20 2.13 2.03 2.02 1.98 1.97 1.85 1.82 1.81 1.81 1.79 1.78 1.73 1.71 1.60 1.57 1.56 1.44 1.42 1.36 1.35 1.29 1.28 1.25 1.23 1.23 1.16 1.10 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">P:z P:z S S S P:z P:z S S P:y P:z S P:y S P:z P:z S P:z P:y S S S P:x S S P:x S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-5.593 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -7.381 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -7.381 -14.091 -14.091 -5.593 -6.661 -6.661 -14.091 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">0.67 0.67 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 0.67 2.00 1.00 2.00 0.67 0.67 2.00 0.67 0.67 2.00 2.00 2.00 1.00 2.00 2.00 0.67 1.00 1.00 2.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">92 75 108 100 103 91 93 102 77 96 73 83 280 95 72 94 74 76 108 93 110 84 279 94 71 74 3 38 72 97 10</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 N 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 H-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">-14.361</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="17">1.96 1.57 1.53 1.45 1.37 1.34 1.29 1.28 1.27 1.25 1.25 1.24 1.17 1.13 1.12 1.07 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:y P:y P:x P:x P:y P:y P:y P:x 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 -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">199 140 221 182 185 186 198 213 139 168 204 227 220 231 142 200 214</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">-14.325</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="20">2.21 2.17 1.78 1.64 1.59 1.54 1.48 1.37 1.34 1.31 1.29 1.28 1.26 1.15 1.14 1.11 1.11 1.10 1.09 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">S S P:x S S P:y P:y S P:x P:y P:y P:x S P:y S P:y P:y S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 0.67 2.00 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 0.67 2.00 0.67 0.67 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">208 168 132 211 227 236 124 190 116 213 170 147 250 188 166 131 133 234 186 135</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 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">-14.283</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="15">2.27 1.93 1.50 1.49 1.35 1.33 1.25 1.24 1.22 1.15 1.12 1.12 1.12 1.11 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:y P:x P:x P:x P:x P:x S P:y P:y P:x P:x 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 -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="15">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">126 159 125 157 127 145 234 118 117 217 207 125 152 158 153</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">-14.267</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="19">2.61 2.33 2.15 1.93 1.65 1.58 1.57 1.48 1.45 1.41 1.37 1.33 1.31 1.30 1.21 1.20 1.17 1.09 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 P:x P:x S P:x P:x S S P:x P:x S S P:x S S S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -14.091 -6.661 -5.593 -14.091 -6.661 -14.091 -5.593 -14.091 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 0.67 0.67 2.00 0.67 0.67 2.00 2.00 0.67 0.67 2.00 1.00 0.67 2.00 1.00 2.00 0.67 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">182 147 184 198 116 162 231 188 183 150 239 267 165 116 268 223 161 162 272</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 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">-14.115</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="23">2.79 2.76 2.48 2.30 2.10 2.10 1.84 1.61 1.41 1.40 1.32 1.26 1.26 1.24 1.24 1.23 1.20 1.19 1.17 1.16 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">S S S S P:x S P:y S P:x P:x S P:y P:x S P:x S S P:y S P:y S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -6.661 -5.593 -14.091 -5.593 -14.091 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593 -14.091 -5.593 -14.091 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">2.00 2.00 2.00 1.00 0.67 2.00 0.67 2.00 0.67 0.67 1.00 0.67 0.67 2.00 0.67 2.00 1.00 0.67 2.00 0.67 2.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">135 223 208 272 191 143 163 211 183 223 250 205 192 203 200 226 256 116 116 239 147 238 195</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 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-14.056</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="17">1.71 1.69 1.58 1.52 1.51 1.44 1.31 1.30 1.29 1.22 1.19 1.18 1.17 1.11 1.10 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:x P:y P:y P:y P:y P:x P:y S P:x P:x P:x P:y P:x 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 -6.661 -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 1.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">226 168 172 176 194 179 150 210 128 221 261 193 177 129 206 133 175</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 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">-14.020</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="31">4.30 4.06 3.19 3.07 2.76 1.98 1.92 1.88 1.85 1.79 1.74 1.63 1.60 1.59 1.49 1.49 1.45 1.38 1.36 1.33 1.30 1.29 1.28 1.27 1.26 1.23 1.23 1.21 1.19 1.14 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">S S S P:y S S S P:x P:y S S P:y P:z P:x S S P:z P:y P:z P:x P:z S S P:x P:z P:z S S S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -5.593 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -14.091 -5.593 -5.593 -5.593 -14.091 -18.911 -5.593 -5.593 -5.593 -5.593 -5.593 -18.911 -14.091 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">2.00 2.00 2.00 0.67 2.00 2.00 2.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 0.67 0.67 2.00 2.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">111 109 103 110 77 101 82 81 98 99 78 108 101 109 113 280 97 111 82 74 79 279 112 110 92 75 39 41 12 14 99</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 N C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 C-1 H-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">-13.981</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="16">1.60 1.55 1.55 1.53 1.52 1.41 1.40 1.40 1.39 1.29 1.24 1.21 1.17 1.08 1.03 1.02</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">209 140 174 224 230 173 182 215 142 146 211 183 167 216 168 123</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">-13.903</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="15">1.88 1.83 1.74 1.43 1.42 1.34 1.32 1.32 1.27 1.25 1.16 1.11 1.10 1.09 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">S S S S P:x P:x S P:x 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 -14.091 -5.593 -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 2.00 0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">123 196 140 246 121 234 235 207 138 202 120 166 237 207 217</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">-13.765</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="14">1.90 1.86 1.79 1.75 1.71 1.67 1.65 1.63 1.31 1.21 1.15 1.13 1.12 1.07</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">S S P:x P:x P:x P:x S P:y P:y S P:x S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -14.091 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 2.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">193 172 178 152 154 179 254 175 153 151 193 236 273 129</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.723</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">2.66 2.47 2.44 2.42 2.33 2.02 1.95 1.80 1.69 1.68 1.61 1.46 1.43 1.42 1.39 1.35 1.32 1.30 1.30 1.25 1.21 1.18 1.17 1.16 1.12 1.09 1.08 1.05 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:x P:x P:y S P:x P:x S P:y P:y P:x S P:y P:y S P:y P:x S P:x P:y P:y P:y S P:x P:x P:y P:y S S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -14.091 -5.593 -5.593 -14.091 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 2.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">148 119 149 274 217 130 209 136 125 219 262 181 218 136 233 126 224 233 134 224 137 270 180 216 228 144 125 242 121</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">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 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.630</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="37">4.33 3.55 3.08 2.78 2.64 2.63 2.31 2.29 2.17 2.12 2.10 2.09 2.07 1.93 1.92 1.87 1.73 1.71 1.69 1.62 1.55 1.47 1.45 1.45 1.40 1.38 1.37 1.36 1.27 1.25 1.21 1.17 1.17 1.14 1.12 1.05 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">P:x S S P:y S S P:x P:x S P:y P:x P:z S P:y S P:z P:x S S S P:z P:z P:z S S S S P:z P:x S S S S P:x P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-7.381 -14.091 -6.661 -7.381 -14.091 -18.911 -7.381 -7.381 -14.091 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -5.593 -4.834 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -18.911 -14.091 -18.911 -5.593 -5.593 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 2.00 1.00 0.67 0.67 0.67 1.00 2.00 2.00 2.00 0.67 0.67 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="37">279 114 12 280 82 278 280 278 110 96 80 79 14 80 54 78 83 39 77 41 97 82 99 281 101 99 111 101 81 78 280 109 279 96 109 83 103</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">N C-1 H-1 N C-1 N N N C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 C-1 Cu C-1 C-1 C-1 C-1 C-1 C-1 N C-1 N 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">-13.610</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="19">2.31 1.98 1.97 1.71 1.68 1.61 1.51 1.46 1.45 1.34 1.29 1.15 1.13 1.12 1.11 1.06 1.06 1.05 1.03</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 P:x S 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 -5.593 -6.661 -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 0.67 1.00 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">155 195 154 182 139 156 160 176 276 197 204 166 132 235 227 160 208 205 177</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">-13.559</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="28">7.17 6.31 4.23 3.87 3.75 3.66 3.56 3.19 3.07 3.04 2.81 2.48 2.47 2.35 2.29 2.02 1.96 1.90 1.68 1.53 1.44 1.43 1.39 1.35 1.28 1.21 1.10 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:z P:z P:z P:z P:x S S S P:z S P:z S P:z S P:x P:z P:x P:y S S S S P:y P:x P:x S</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 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -14.091 -6.661 -5.593 -5.593 -5.593 -14.091</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 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 1.00 0.67 0.67 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">65 71 66 70 69 76 68 7 5 8 67 13 73 4 72 11 67 75 70 69 10 9 83 6 66 77 72 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-1 C-1 C-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 C-1 H-1 C-1 H-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-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.549</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="25">8.25 7.29 5.32 5.00 4.95 4.46 3.69 3.58 3.42 3.38 3.31 2.69 2.47 2.31 2.29 2.26 1.70 1.67 1.57 1.39 1.38 1.35 1.12 1.08 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 P:z S S S P:z P:z S P:y S P:z P:y S S P:y P:y 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 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -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="25">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 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="25">61 95 62 90 63 89 64 2 30 94 1 15 37 93 91 36 64 35 92 63 3 38 103 93 92</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 C-1 H-1 H-1 H-1 C-1 C-1 H-1 C-1 H-1 C-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">-13.520</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="13">2.24 1.64 1.45 1.39 1.31 1.25 1.22 1.18 1.15 1.13 1.12 1.07 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:y P:y P:y P:x P:x P:x P:y S P:x P:y S P:y 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 -14.091 -5.593 -5.593 -14.091 -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 2.00 0.67 0.67 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">185 184 165 188 190 191 197 163 168 195 229 187 184</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 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.447</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="20">6.94 3.90 3.34 3.30 2.52 2.19 2.03 1.84 1.76 1.59 1.43 1.42 1.42 1.24 1.22 1.21 1.15 1.12 1.08 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">S S S S P:z S P:z P:x P:x S S P:x S P:y S S S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -5.593 -6.661 -5.593 -5.593 -5.593 -14.091 -14.091 -5.593 -14.091 -5.593 -14.091 -6.661 -6.661 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 2.00 2.00 0.67 1.00 0.67 0.67 0.67 2.00 2.00 0.67 2.00 0.67 2.00 1.00 1.00 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">84 83 81 79 77 17 80 82 87 102 78 78 87 88 88 14 16 84 21 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">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 C-1 H-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">-13.439</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="4">1.66 1.19 1.18 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">S S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-14.091 -14.091 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">2.00 2.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="4">84 83 142 220</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="4">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">-13.432</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="17">16.01 9.29 6.83 4.86 4.80 3.83 3.45 3.36 3.12 2.14 1.39 1.34 1.16 1.07 -1.06 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 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S P:x P:x P:z S S S S P:z P:y S P:x S S S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-14.091 -18.911 -5.593 -7.381 -5.593 -6.661 -6.661 -6.661 -14.091 -7.381 -5.593 -14.091 -5.593 -14.091 12.567 -4.834 -7.381</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 0.67 1.00 0.67 1.00 1.00 1.00 2.00 1.00 0.67 2.00 0.67 2.00 0.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">114 278 115 278 115 60 59 58 115 278 115 102 114 83 114 281 280</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 N C-1 N C-1 H-1 H-1 H-1 C-1 N C-1 C-1 C-1 C-1 C-1 Cu N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.425</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="27">7.00 6.48 4.57 3.77 3.62 3.60 2.90 2.54 2.40 2.14 2.01 1.97 1.63 1.60 1.55 1.55 1.51 1.28 1.22 1.19 1.18 1.16 1.13 1.12 1.05 1.04 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 P:z P:y P:y S S P:z P:y S S P:x P:z S S S S P:y S P:x S S P:x S 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 -14.091 -6.661 -5.593 -5.593 -6.661 -14.091 -5.593 -5.593 -14.091 -18.911 -14.091 -14.091 -5.593 -14.091 -5.593 -6.661 -6.661 -5.593 -6.661 -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 2.00 1.00 0.67 0.67 1.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 0.67 2.00 0.67 1.00 1.00 0.67 1.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">100 102 98 97 103 101 99 114 40 96 100 42 101 107 98 106 278 104 105 106 107 104 48 41 115 44 84</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 H-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 H-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">-13.383</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="21">2.05 1.75 1.72 1.56 1.51 1.48 1.41 1.35 1.33 1.26 1.25 1.24 1.18 1.16 1.15 1.12 1.10 1.09 1.08 1.06 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 P:y S P:y P:y P:y P:y P:y P:y P:y S P:y P:y P:x P:y P:y P:y S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-6.661 -14.091 -5.593 -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 -5.593 -6.661 -5.593 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 2.00 0.67 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 0.67 1.00 0.67 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">253 235 137 259 171 161 168 173 153 235 213 196 164 207 140 143 152 172 240 128 159</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">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 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">-13.295</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="18">2.21 1.96 1.80 1.76 1.75 1.67 1.48 1.47 1.39 1.39 1.37 1.28 1.26 1.20 1.14 1.13 1.10 1.06</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 P:x S P:x P:y P:y P:y S S P:y S</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 -6.661 -5.593 -5.593 -5.593 -5.593 -14.091 -6.661 -5.593 -6.661</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 1.00 0.67 0.67 0.67 0.67 2.00 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">193 137 233 210 179 219 229 136 169 254 174 148 172 167 202 273 134 252</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 C-2 C-2 C-2 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">-13.214</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="17">1.89 1.66 1.46 1.39 1.30 1.29 1.27 1.26 1.24 1.22 1.12 1.10 1.10 1.05 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 S P:x P:x P:x P:x P:x P:x P:x P:y P:y P:x P:y P:x S P:x</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 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593</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 0.67 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">124 224 130 125 186 225 131 167 155 226 174 187 202 189 219 270 196</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 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-13.201</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="11">2.40 1.37 1.23 1.17 1.14 1.09 1.08 1.06 1.05 1.03 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:y P:x P:y P:y P:x P:x P:y S P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">171 206 139 190 224 173 191 240 147 219 143</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">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">-13.095</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="13">2.24 1.71 1.62 1.48 1.45 1.39 1.30 1.28 1.27 1.21 1.16 1.10 1.08</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:x P:y 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">170 172 176 238 152 234 197 166 204 135 187 271 241</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">-12.966</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="12">1.45 1.43 1.41 1.39 1.23 1.18 1.14 1.13 1.09 1.07 1.05 1.02</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:x P:x P:x P:y P:x P:x P:y P:y P:x 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 -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">236 234 224 205 124 200 209 130 215 173 189 178</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">-12.907</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="13">2.24 1.89 1.66 1.58 1.53 1.49 1.35 1.29 1.16 1.15 1.14 1.13 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:x 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="13"
                               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</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 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">237 169 236 198 222 214 200 128 161 207 185 228 127</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 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.875</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="26">4.00 3.28 3.17 2.79 2.72 2.62 2.42 2.17 1.98 1.68 1.59 1.54 1.51 1.50 1.49 1.48 1.45 1.43 1.39 1.38 1.25 1.20 1.14 1.13 1.13 1.11</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:y P:y P:y P:x P:z P:z P:x P:y S P:x P:x S P:y P:y P:y S P:x S P:z P:z P:x P:x S S 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 -7.381 -7.381 -6.661 -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 -14.091 -6.661 -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 1.00 1.00 1.00 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 2.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">109 111 110 103 77 78 99 279 280 14 68 74 39 89 113 108 41 110 12 101 82 83 111 109 6 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 C-1 C-1 C-1 C-1 C-1 C-1 N N H-1 C-1 C-1 H-1 C-1 C-1 C-1 H-1 C-1 H-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">-12.826</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="12">1.82 1.73 1.71 1.44 1.37 1.29 1.18 1.14 1.10 1.07 1.07 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:x P:x P:y P:x P:y P:x P:x P:x 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 -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">239 120 158 231 199 117 220 116 163 233 203 119</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">-12.807</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="20">2.00 1.86 1.62 1.40 1.36 1.31 1.29 1.27 1.23 1.23 1.21 1.20 1.20 1.19 1.12 1.09 1.06 1.04 1.02 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 P:x P:x 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:x P:y P:x P:y 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 -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">199 207 120 211 157 138 133 221 158 154 123 124 121 204 218 125 196 172 155 139</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">-12.757</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="17">1.93 1.89 1.82 1.74 1.53 1.53 1.41 1.39 1.25 1.20 1.15 1.14 1.13 1.09 1.08 1.03 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">P:y P:y P:y P:y P:y P:y P:y P:y P:y S P:y P:x P:y P:y P:x S 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 -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="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 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">236 237 122 177 222 117 227 160 210 263 179 235 221 192 143 241 118</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 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.713</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="13">4.06 3.40 3.18 3.13 3.01 2.99 2.45 2.16 1.51 1.14 1.09 1.06 1.03</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:x P:y P:y S S P:z P:x S P:z S</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 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">103 77 68 74 108 89 6 35 99 70 8 82 9</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.688</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="13">3.82 3.31 2.69 2.19 2.08 1.92 1.63 1.27 1.26 1.19 1.05 1.03 1.03</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 P:y P:y P:y S P:y S P:y P:x 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 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">131 136 156 148 137 277 164 274 151 200 162 163 149</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-2 C-2 C-2 C-2 C-2 H-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">-12.627</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="15">2.97 2.27 2.14 1.95 1.78 1.76 1.58 1.49 1.43 1.31 1.20 1.16 1.09 1.08 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 P:y P:y P:y S P:x P:x P:x P:y P:x P:y S S 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 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -14.091 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">189 215 212 146 150 269 159 217 127 227 163 167 225 271 147</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 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">-12.578</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="18">1.77 1.71 1.57 1.43 1.36 1.35 1.33 1.28 1.19 1.16 1.16 1.15 1.09 1.08 1.08 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:y P:x P:y P:y P:y P:x P:x P:y P:x P:y S P:y 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 -6.661 -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 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">214 222 181 189 118 200 143 122 203 144 215 209 274 136 213 195 223 141</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 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">-12.535</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="23">3.18 2.73 2.40 2.25 2.20 1.90 1.70 1.64 1.52 1.47 1.47 1.42 1.41 1.39 1.35 1.31 1.30 1.21 1.14 1.13 1.09 1.08 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:y P:y P:x P:z P:z P:y P:y P:y P:y P:z P:y P:z P:z P:y P:z P:x P:y P:x P:y S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -5.593 -7.381 -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 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">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 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="23">279 111 80 109 280 79 110 96 113 103 77 280 80 109 89 96 110 93 111 100 35 81 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">N C-1 C-1 C-1 N 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 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.532</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="15">1.57 1.57 1.48 1.37 1.27 1.23 1.21 1.15 1.12 1.11 1.10 1.10 1.09 1.02 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">P:x P:x P:y P:x P:x P:y P:y P:x P:y P:x P:x P:x P:x 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 -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="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 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">193 237 169 146 236 173 119 208 158 123 157 233 205 254 120</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 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.518</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="15">2.65 1.70 1.68 1.55 1.52 1.51 1.36 1.33 1.32 1.27 1.21 1.20 1.14 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:y P:y P:y P:y P:y P:y P:x P:x S P:y P:y S 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 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -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 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">117 238 122 228 222 237 119 169 242 166 198 261 118 266 226</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 H-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">-12.468</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="25">6.43 4.44 4.33 4.11 3.11 2.51 2.38 2.24 2.07 1.97 1.80 1.67 1.66 1.64 1.43 1.39 1.25 1.22 1.12 1.11 1.10 1.07 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:y P:y P:z P:y P:y P:x P:z P:y P:y P:y P:z P:x P:z P:y P:z P:y P:z P:y P:y P:y P:z 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 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -7.381 -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="25">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 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="25">96 103 97 98 102 101 280 94 109 111 92 99 100 279 96 280 101 95 97 106 110 89 108 80 280</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">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 N C-1 N 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">-12.442</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="27">4.66 4.50 3.31 3.01 2.87 2.79 2.74 2.73 2.01 1.87 1.81 1.65 1.60 1.53 1.51 1.47 1.43 1.38 1.32 1.27 1.25 1.22 1.18 1.10 1.05 1.05 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:x P:x P:z P:z P:x P:z P:z P:x P:x P:x P:z P:z P:y P:z P:y P:z P:z P:y P:z P:z P:x P:x P:y P:x P:x P:y</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 -7.381 -5.593 -5.593 -5.593 -5.593 -7.381 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">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 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="27">80 81 78 79 96 80 77 279 84 83 72 74 280 98 82 279 103 81 87 71 97 77 73 111 280 79 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-1 C-1 C-1 C-1 C-1 N C-1 C-1 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 N C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.418</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="11">2.34 1.36 1.26 1.18 1.16 1.15 1.12 1.12 1.06 1.05 1.02</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:y S P:x 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">140 160 228 257 232 139 134 146 224 126 207</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">-12.368</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">2.10 1.92 1.75 1.63 1.56 1.55 1.54 1.53 1.33 1.25 1.25 1.23 1.23 1.19 1.18 1.15 1.12 1.09 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">P:x P:x P:y P:x P:x P:x P:y P:x P:y P:x P:y P:x P:x P:y P:y P:x S 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 -6.661 -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 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">226 229 212 218 201 160 230 197 194 228 179 151 124 133 155 125 271 152 211</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 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.319</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="22">6.81 6.18 4.81 3.88 3.68 3.20 2.47 2.35 2.33 2.16 1.97 1.96 1.91 1.69 1.67 1.60 1.40 1.30 1.29 1.24 1.11 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:x P:x P:x P:y P:z P:x P:z P:x P:y P:y S P:y S P:y P:z D:xz S P:x P:y S S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-7.381 -7.381 -5.593 -7.381 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -4.834 -7.381 -5.593 -5.278 -6.661 -5.593 -5.593 -6.661 -18.911 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 2.00 1.00 0.67 0.67 1.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">280 278 115 279 115 113 278 111 112 109 59 114 281 280 80 281 57 114 111 60 278 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">N N C-1 N C-1 C-1 N C-1 C-1 C-1 H-1 C-1 Cu N C-1 Cu H-1 C-1 C-1 H-1 N C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.310</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="15">1.70 1.68 1.68 1.46 1.44 1.30 1.22 1.20 1.19 1.16 1.16 1.11 1.10 1.04 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:y P:x P:y P:y P:y P:x P:x P:y P:x P:x P:x 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 -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="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 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">193 235 143 149 214 189 160 171 129 151 210 220 239 253 170</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 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.207</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="15">2.36 2.12 1.86 1.75 1.71 1.43 1.33 1.22 1.16 1.13 1.11 1.09 1.07 1.05 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 S P:x P:x S S P:x S P:x P:y P:x P:x P:x</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 -6.661 -6.661 -5.593 -6.661 -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 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">233 209 185 270 130 184 273 262 135 244 162 181 220 171 207</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.127</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="17">1.99 1.80 1.62 1.53 1.50 1.41 1.39 1.39 1.38 1.15 1.15 1.10 1.09 1.04 1.03 1.02 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:y P:y P:x P:y P:y P:x P:y P:x P:y P:x P:y P:y P:x P:x P:x P:y 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 -5.593 -5.593 -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 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">118 221 145 192 190 186 191 161 232 234 153 231 143 227 144 135 260</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">-12.118</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">3.13 2.37 1.79 1.47 1.46 1.43 1.37 1.35 1.26 1.25 1.08 1.06 1.06 1.04 1.03 1.02</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 S P:y P:x P:x P:x P:x P:y P:x P:x</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 -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="16">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">137 259 219 136 233 203 202 267 163 121 191 177 167 228 149 120</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.079</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="17">2.22 1.75 1.69 1.66 1.48 1.46 1.45 1.45 1.41 1.39 1.26 1.15 1.13 1.07 1.05 1.05 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:x S P:x P:x P:x P:x P:y P:x P:y P:x S S P:y P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               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 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">164 216 240 122 196 233 170 161 174 232 217 244 262 218 212 225 149</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 H-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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-12.030</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="10">2.16 1.71 1.33 1.32 1.31 1.28 1.07 1.06 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:x S P:x P:x P:x P:x P:x P:x P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-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="10">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="10">205 251 149 153 174 123 182 212 234 6</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">C-2 H-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">-12.019</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="27">4.46 3.57 3.46 3.07 2.83 2.67 2.56 2.46 2.32 2.23 2.22 2.11 2.09 1.98 1.85 1.81 1.67 1.66 1.60 1.55 1.52 1.43 1.40 1.38 1.26 1.20 1.16</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:x P:x S S S S S S P:x S S S P:x P:x P:x S P:z</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 -14.091 -5.593 -5.593 -14.091 -14.091 -14.091 -14.091 -6.661 -14.091 -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="27">1.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 2.00 2.00 2.00 1.00 2.00 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="27">6 13 8 11 68 4 71 69 70 67 68 65 73 66 76 75 9 72 71 7 10 5 66 75 77 74 73</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 H-1 C-1 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">-11.999</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="28">5.75 4.42 4.03 3.77 3.74 3.68 3.26 3.10 3.09 2.91 2.90 2.58 2.58 2.57 2.52 2.47 2.30 2.28 2.26 2.25 2.22 2.12 1.99 1.56 1.44 1.32 1.22 1.17</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 P:y P:y S P:y S P:y S S S S S S S S P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -14.091 -6.661 -6.661 -14.091 -14.091 -14.091 -14.091 -14.091 -5.593 -5.593 -14.091 -5.593 -14.091 -5.593 -6.661 -6.661 -14.091 -14.091 -6.661 -6.661 -14.091 -14.091 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 0.67 0.67 2.00 0.67 2.00 0.67 1.00 1.00 2.00 2.00 1.00 1.00 2.00 2.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">35 30 15 89 37 36 64 90 62 63 95 95 89 91 61 92 103 1 2 94 93 3 38 108 61 63 62 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">H-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 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 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.975</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="26">6.63 6.05 3.80 3.59 3.45 3.34 3.32 2.50 2.47 2.00 1.87 1.83 1.77 1.72 1.58 1.53 1.52 1.44 1.42 1.29 1.06 1.04 1.02 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">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 P:y 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 -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 -5.593 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">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 0.67 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">133 214 150 268 239 163 249 264 158 213 188 203 248 182 227 245 198 190 157 168 165 183 267 143 199 204</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">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 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.922</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="21">5.10 4.78 4.41 4.14 3.95 3.94 3.19 3.04 2.85 2.67 2.47 2.35 2.12 1.94 1.92 1.65 1.58 1.25 1.23 1.18 1.06</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:x P:z P:z P:x P:x P:z P:x P:x P:x P:x P:x P:x P:z P:z P:y P:y P:y S P:x 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 -6.661 -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 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">71 73 65 74 76 69 68 83 75 67 70 66 72 75 72 115 74 77 58 85 70</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 H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.909</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="14">1.49 1.48 1.30 1.26 1.23 1.17 1.12 1.12 1.11 1.07 1.04 1.04 1.02 1.01</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 S P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">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="14">236 131 245 191 153 227 164 127 237 166 123 209 160 173</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">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">-11.886</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="19">6.17 5.34 5.12 5.02 4.85 4.12 3.84 3.72 3.57 3.57 3.38 2.43 2.34 1.84 1.62 1.51 1.29 1.28 1.19</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:y P:z P:y P:y P:y P:z P:y P:y P:y P:y P:y P:x P:z P:z P:y 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">61 95 90 89 91 64 94 108 62 92 63 100 93 108 93 92 102 63 64</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">-11.870</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="18">1.91 1.89 1.76 1.74 1.60 1.59 1.51 1.48 1.47 1.47 1.44 1.35 1.34 1.15 1.09 1.06 1.03 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:x P:y P:y P:y P:x S P:y P:x P:y P:y 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">186 220 211 176 184 161 260 142 171 193 179 171 202 201 175 232 198 140</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">-11.857</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="32">4.30 4.06 3.64 3.60 3.55 3.12 3.09 2.99 2.88 2.70 2.57 2.49 2.34 2.25 2.25 2.08 2.04 1.96 1.80 1.65 1.60 1.49 1.38 1.35 1.23 1.19 1.16 1.13 1.12 1.06 1.04 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 1 1 1 1 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 S 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 -6.661 -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 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">149 174 167 144 151 173 152 153 166 145 169 141 170 154 172 178 123 238 159 115 124 202 127 230 236 148 120 201 60 140 155 175</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-1 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">-11.821</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="17">2.28 2.13 1.83 1.63 1.46 1.45 1.42 1.41 1.41 1.18 1.16 1.14 1.11 1.06 1.03 1.02 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:x P:x S P:x P:x P:y P:x P:x P:x S S P:x P:x 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 -6.661 -6.661 -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 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">185 232 168 247 182 186 174 150 198 192 253 267 147 219 206 223 190</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 H-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">-11.762</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="15">2.66 2.27 1.67 1.58 1.54 1.49 1.49 1.49 1.33 1.27 1.18 1.15 1.08 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:x P:x P:y P:x P:y P:y P:x S P:y P:x P:y P:x P:x 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 -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 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">205 230 170 229 181 201 161 233 252 219 134 232 225 234 199</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 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">-11.755</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="28">4.94 3.12 3.12 2.89 2.81 2.76 2.59 2.57 2.49 2.44 2.44 2.39 2.32 2.18 2.17 2.15 1.81 1.79 1.75 1.63 1.61 1.60 1.56 1.53 1.29 1.21 1.18 1.13</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: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:x P:z P:z P:z P:z P:z S 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 -7.381 -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 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 1.00 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">115 186 220 171 185 187 133 60 221 142 115 214 184 140 206 114 204 138 139 278 182 213 168 202 231 59 234 199</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-1 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-1 C-2 C-2 C-2 N C-2 C-2 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">-11.736</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="21">2.03 1.90 1.81 1.76 1.69 1.61 1.58 1.53 1.48 1.43 1.35 1.30 1.29 1.24 1.12 1.06 1.06 1.05 1.05 1.05 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:y P:x P:y P:x P:x S P:x P:y P:x P:x P:x P:x P:x P:y 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">168 182 211 237 135 187 132 179 145 144 273 185 231 239 235 161 186 223 220 213 136</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">-11.724</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="15">14.52 10.61 5.53 4.91 3.13 2.87 2.47 2.37 1.98 1.98 1.91 1.68 1.40 1.20 1.15</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:z S P:y S S P:y P:y P:x P:y P:y S P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -7.381 -5.593 -6.661 -5.593 -6.661 -18.911 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 1.00 0.67 1.00 0.67 1.00 2.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">115 278 114 59 114 60 278 112 109 113 115 279 58 111 115</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-1 N C-1 H-1 C-1 H-1 N C-1 C-1 C-1 C-1 N H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.710</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="18">17.47 8.42 7.92 6.02 5.23 5.15 2.73 2.55 2.49 1.75 1.30 1.28 1.20 1.10 1.08 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 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:z S P:y P:z P:y S P:x S P:z P:x P:z S S P:x P:y P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -7.381 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 10.544 -18.911 -5.593 -7.381 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.00 2.00 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">115 58 115 278 114 60 114 59 114 113 124 58 278 111 278 125 127 123</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-1 H-1 C-1 N C-1 H-1 C-1 H-1 C-1 C-1 C-2 H-1 N C-1 N C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.649</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="32">3.16 3.11 2.82 2.66 2.63 2.61 2.48 2.40 2.29 2.23 2.15 2.06 2.03 1.97 1.95 1.85 1.84 1.54 1.51 1.50 1.45 1.40 1.32 1.31 1.26 1.24 1.24 1.11 1.10 1.06 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">182 168 170 166 133 204 214 213 238 230 202 183 165 172 201 190 188 124 125 221 167 206 173 115 126 130 123 157 175 140 226 174</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-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">-11.644</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="21">2.32 2.11 2.06 1.93 1.83 1.71 1.70 1.69 1.54 1.45 1.43 1.40 1.28 1.20 1.12 1.10 1.05 1.05 1.03 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:x P:y P:x P:x P:y P:x P:y P:x 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">176 194 193 201 179 146 229 197 229 177 226 186 252 185 224 135 126 213 131 226 277</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">-11.619</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="16">21.95 5.28 5.07 4.66 4.55 4.09 3.82 3.19 2.52 2.45 2.19 1.90 1.77 1.16 1.16 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:y S P:y P:x S P:y S S P:x P:z P:y P:y P:y D:x2-y2 S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -6.661 -7.381 -5.593 -6.661 -5.593 -6.661 -18.911 -7.381 -7.381 -5.593 -7.381 -5.593 -5.278 10.544 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 1.00 1.00 0.67 1.00 0.67 1.00 2.00 1.00 1.00 0.67 1.00 0.67 2.00 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">115 59 278 114 60 114 58 278 278 278 112 279 109 281 59 69</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 H-1 N C-1 H-1 C-1 H-1 N N N C-1 N C-1 Cu H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.580</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="15">1.91 1.88 1.59 1.52 1.49 1.40 1.39 1.38 1.27 1.24 1.20 1.09 1.06 1.06 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">P:y P:x P:x P:x P:x P:x P:y P:y P:x P:x S S P:y P:x 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 -6.661 -6.661 -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 1.00 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">139 191 159 193 127 192 143 138 166 167 257 266 209 222 208</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 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">-11.535</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="22">2.68 2.22 1.97 1.93 1.62 1.58 1.56 1.53 1.50 1.49 1.42 1.41 1.36 1.23 1.20 1.15 1.08 1.07 1.07 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">P:y 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:x P:y P:y P:y P:y 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">155 174 177 152 124 167 144 154 236 149 220 123 171 164 137 159 228 141 189 131 117 129</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">-11.517</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="24">3.16 2.81 2.10 1.96 1.56 1.54 1.47 1.42 1.42 1.38 1.37 1.37 1.36 1.31 1.28 1.22 1.16 1.16 1.14 1.12 1.12 1.04 1.03 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:y P:x P:z S P:z P:z S P:y S P:z P:y S S P:z P:x P:z P:x P:z S S P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-7.381 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -18.911 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -18.911 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 2.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 2.00 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">279 280 115 113 186 57 142 185 53 109 280 140 112 58 39 139 112 138 96 182 279 41 190 168</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">N N C-1 C-1 C-2 H-1 C-2 C-2 H-1 C-1 N C-2 C-1 H-1 H-1 C-2 C-1 C-2 C-1 C-2 N H-1 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.501</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="21">2.67 1.94 1.69 1.63 1.57 1.55 1.48 1.43 1.37 1.35 1.30 1.26 1.20 1.18 1.18 1.12 1.11 1.09 1.05 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">P:y P:y P:x P:y P:y P:x P:x P:y S P:y P:y P:y P:y P:x P:x P:x P:y S 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 -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</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 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">145 136 196 153 130 169 174 151 241 141 127 148 176 238 175 134 152 242 181 237 194</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 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.474</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="29">2.17 2.16 1.74 1.72 1.66 1.64 1.63 1.58 1.49 1.42 1.39 1.37 1.37 1.35 1.31 1.29 1.29 1.28 1.26 1.25 1.21 1.19 1.19 1.18 1.10 1.06 1.05 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:y P:x P:y P:x 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 P:z S P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               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 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -18.911 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">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 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">279 280 115 113 173 188 190 130 180 185 178 126 224 186 165 57 125 225 183 168 174 182 138 172 139 142 280 154 53</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">N N 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 H-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 N C-2 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.459</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">1.86 1.85 1.79 1.77 1.72 1.66 1.52 1.36 1.24 1.23 1.20 1.16 1.12 1.12 1.10 1.06 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 P:x P:x P:x P:x P:x S P:y P:x P:x P:x P:x P:x P:y P:x P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">254 193 178 179 218 194 273 177 235 118 154 146 177 230 210 226 175 139</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.376</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">1.93 1.66 1.59 1.56 1.50 1.48 1.47 1.36 1.30 1.24 1.18 1.18 1.10 1.08 1.02 1.00 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: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">209 202 156 118 159 123 131 128 216 166 126 167 121 170 211 215 142</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">-11.356</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="16">1.98 1.77 1.76 1.74 1.66 1.56 1.43 1.39 1.38 1.31 1.28 1.25 1.25 1.15 1.08 1.02</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 S P:y P:y S P:y P:x P:y P:x S P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -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="16">0.67 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 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">210 119 122 121 274 117 136 241 120 220 237 171 261 124 217 209</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-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">-11.341</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="22">2.80 2.59 2.21 2.09 2.04 1.59 1.59 1.58 1.56 1.49 1.47 1.47 1.44 1.37 1.28 1.21 1.13 1.11 1.08 1.04 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:z P:x P:x P:z S P:x P:z P:z P:x P:z P:z P:x P:z P:z P:z P:x P:z P:z S S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               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 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">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 1.00 1.00 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">69 67 83 66 7 66 68 72 70 152 180 73 75 153 90 85 130 145 4 13 2 151</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-2 C-2 C-1 C-1 C-2 C-1 C-1 C-2 C-2 H-1 H-1 H-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.314</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="25">1.89 1.84 1.82 1.80 1.56 1.52 1.40 1.39 1.31 1.30 1.25 1.22 1.21 1.20 1.19 1.18 1.15 1.14 1.10 1.10 1.04 1.03 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">P:y P:x P:x P:x P:x S P:y P:x P:y P:x P:x 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:x 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 -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="25">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">225 224 201 236 126 269 189 197 175 122 171 209 229 234 140 217 212 206 139 221 218 232 220 237 176</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">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 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">-11.308</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="15">2.38 2.03 1.94 1.85 1.61 1.51 1.48 1.45 1.28 1.26 1.25 1.23 1.22 1.20 1.18</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:y P:x P:z P:z P:z P:x P:y P:x P:x P:x P:z 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">69 90 66 65 70 68 188 190 67 62 76 83 85 65 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-2 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">-11.295</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="25">4.71 4.61 4.41 4.16 3.98 3.72 3.52 3.27 3.01 2.78 2.41 2.10 1.87 1.85 1.77 1.59 1.35 1.28 1.26 1.25 1.24 1.19 1.10 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:y P:z P:y P:y P:y P:x P:z P:x P:y P:y P:z P:y P:z P:z P:z P:y P:z P:z P:z P:x P:z P:x P:x P:x 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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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">62 89 64 63 90 95 61 61 91 94 108 93 93 92 90 100 62 64 95 108 63 66 67 69 65</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">-11.281</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="13">2.55 2.17 2.16 2.07 1.86 1.60 1.53 1.40 1.30 1.21 1.10 1.05 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">S S P:z P:z P:y P:y S P:y S P:z P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 2.00 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">1 2 64 63 102 92 30 173 61 102 90 15 94</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">H-1 H-1 C-1 C-1 C-1 C-1 H-1 C-2 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">-11.273</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">2.39 1.51 1.45 1.42 1.32 1.31 1.22 1.14 1.08 1.08 1.03 1.02 1.02 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:x S P:y P:y S P:y P:y P:z 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 -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="14">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">173 219 276 166 238 1 160 236 64 178 102 234 187 180</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-2 C-2 H-2 C-2 C-2 H-1 C-2 C-2 C-1 C-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">-11.270</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="17">2.62 2.53 2.44 2.18 1.92 1.90 1.89 1.64 1.62 1.38 1.36 1.22 1.22 1.18 1.16 1.11 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:z P:x P:z S P:x P:x S P:x P:y P:x P:x P:y S P:z S S S</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 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -14.091 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">67 76 70 5 75 69 7 83 65 84 85 84 8 74 12 65 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 H-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">-11.257</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">3.05 2.39 1.96 1.93 1.92 1.28 1.19 1.16 1.10</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:y S P:x P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-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="9">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="9">219 130 125 275 180 136 205 222 120</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">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">-11.236</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="24">3.28 2.81 2.79 2.17 2.00 1.83 1.75 1.62 1.60 1.58 1.46 1.45 1.41 1.40 1.39 1.35 1.32 1.28 1.24 1.17 1.15 1.15 1.15 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 P:z S P:y P:x P:z S P:z S S P:y P:x P:z P:x P:y S P:x S P:y P:z S P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -14.091 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -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="24">1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 2.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 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="24">9 76 10 89 71 94 3 72 74 13 97 110 75 74 93 38 79 11 95 73 54 90 61 72</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">H-1 C-1 H-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 H-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">-11.213</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">2.53 2.10 2.04 1.93 1.91 1.74 1.65 1.51 1.48 1.47 1.46 1.36 1.33 1.32 1.31 1.29 1.18 1.16 1.16 1.08 1.08 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:x P:y P:x P:y P:y 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: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">157 203 185 135 186 132 192 182 158 163 168 214 184 161 143 232 183 133 190 239 187 150</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">-11.165</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="22">2.76 1.96 1.72 1.61 1.55 1.49 1.47 1.41 1.35 1.32 1.30 1.29 1.26 1.22 1.12 1.12 1.10 1.10 1.10 1.02 1.01 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:x P:x P:x P:y P:x P:x P:y P:x P:y P:y P:x P:y P:y P:y P:y P:x S P:x P:x P:y S 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 -6.661 -5.593 -5.593 -5.593 -6.661 -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 1.00 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">218 117 121 228 215 145 224 118 151 165 223 122 154 200 183 149 244 148 120 170 263 127</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 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">-11.131</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="16">1.73 1.70 1.66 1.59 1.58 1.46 1.38 1.34 1.34 1.30 1.23 1.22 1.12 1.12 1.04 1.02</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 P:z P:x P:x P:z P:z S P:y S P:y P:y P:x P:z S S</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 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">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 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">85 208 175 188 190 172 83 38 105 25 86 100 223 194 3 37</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 C-2 C-2 C-2 C-2 C-2 C-1 H-1 C-1 H-1 C-1 C-1 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">-11.126</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="11">3.11 3.10 3.08 2.12 1.78 1.46 1.29 1.27 1.24 1.16 1.11</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:x P:x P:x P:x S P:y P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">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="11">208 190 188 223 158 250 183 165 163 211 199</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">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">-11.098</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="20">3.55 3.27 3.11 2.65 2.53 2.24 1.80 1.71 1.52 1.51 1.45 1.43 1.42 1.36 1.23 1.21 1.18 1.16 1.02 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:z S P:z P:z P:z S P:y S S S P:y P:y S P:y P:y S S S P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -14.091 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 2.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">102 3 94 91 107 36 106 38 37 5 95 101 11 108 98 9 13 108 73 33</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 H-1 C-1 C-1 C-1 H-1 C-1 H-1 H-1 H-1 C-1 C-1 H-1 C-1 C-1 H-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">-11.080</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="15">3.28 2.91 2.27 1.92 1.50 1.48 1.30 1.29 1.26 1.25 1.21 1.16 1.12 1.10 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">S P:z P:x P:y S S S P:x P:z P:z P:x P:y P:z S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -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="15">1.00 0.67 0.67 0.67 1.00 1.00 1.00 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="15">14 78 84 84 9 11 7 88 73 83 87 78 81 19 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">H-1 C-1 C-1 C-1 H-1 H-1 H-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">-11.070</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="28">3.25 2.46 2.29 2.25 2.18 2.12 1.86 1.79 1.52 1.49 1.49 1.45 1.41 1.40 1.36 1.35 1.34 1.32 1.28 1.27 1.19 1.19 1.14 1.14 1.11 1.10 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">P:x P:y P:y P:y P:x P:x P:x P:x P:x P:y P:y P:y P:y P:y P:x P:x P:x P:x P:y P:y P:x S S P:x P:y P:y P:x P:x</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 -6.661 -6.661 -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 1.00 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">130 149 209 129 232 180 222 127 189 146 217 181 216 151 131 219 227 151 224 134 152 247 270 159 153 137 164 144</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 H-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">-11.064</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="19">2.87 2.85 2.51 2.45 2.36 1.83 1.71 1.66 1.64 1.62 1.41 1.27 1.27 1.23 1.17 1.14 1.13 1.07 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:y P:x P:x P:x P:x P:x S P:x S P:x P:y S P:y P:x P:y P:y P:x S 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 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 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 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">235 196 224 126 139 146 253 227 252 140 165 243 168 123 229 199 153 258 246</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 C-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 H-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">-11.052</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="26">2.04 1.85 1.65 1.45 1.39 1.26 1.25 1.25 1.24 1.22 1.18 1.17 1.17 1.17 1.17 1.16 1.15 1.13 1.11 1.11 1.10 1.09 1.08 1.06 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 P:x P:y P:x P:z P:z S P:z P:x P:z S P:z P:y P:z P:z P:z P:z P:z P:z P:z P:y P:x P:y S P:y 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 -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 -6.661 -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 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 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">82 83 97 67 141 75 12 144 86 148 5 139 101 102 72 128 169 145 100 99 106 70 104 27 99 127</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 C-1 C-1 C-1 C-2 C-1 H-1 C-2 C-1 C-2 H-1 C-2 C-1 C-1 C-1 C-2 C-2 C-2 C-1 C-1 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">-11.030</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="31">3.60 3.35 3.22 2.67 2.49 2.24 2.18 2.16 2.09 1.92 1.89 1.82 1.76 1.75 1.73 1.68 1.66 1.66 1.64 1.56 1.45 1.42 1.32 1.19 1.17 1.14 1.14 1.09 1.06 1.05 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:y P:z P:x P:z P:x S P:z P:y P:z P:x P:z P:x P:z P:z P:z P:z P:z P:z P:z P:z S P:x P:x P:z S P:z P:x S P:z P:x 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 -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 -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="31">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 1.00 0.67 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="31">88 84 82 81 87 14 78 84 216 86 159 79 87 215 127 122 156 224 128 121 19 85 83 88 21 217 78 26 155 81 126</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-2 C-1 C-2 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-1 C-1 C-1 H-1 C-2 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">-11.027</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="18">2.92 2.91 2.14 2.10 1.89 1.60 1.49 1.46 1.40 1.30 1.28 1.25 1.09 1.09 1.05 1.04 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:y P:y P:y P:y P:x P:y P:y S P:x P:y 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 -5.593 -5.593 -5.593 -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="18">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">138 185 211 184 200 226 191 189 158 225 179 269 237 163 208 117 236 194</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 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">-11.018</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="24">2.87 2.84 2.51 2.23 1.87 1.85 1.70 1.69 1.44 1.32 1.31 1.30 1.29 1.22 1.19 1.16 1.15 1.14 1.13 1.13 1.10 1.06 1.05 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 P:x P:x P:x S P:x S P:y P:y P:x P:x P:x P:x P:y P:y P:x P:y P:y P:y P:x S P:y 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 -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 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">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 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="24">208 196 139 140 223 246 141 250 207 205 190 236 219 169 230 197 188 234 160 179 237 272 195 161</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 C-2 C-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 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">-10.999</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="22">2.97 2.39 2.06 1.98 1.91 1.89 1.74 1.72 1.68 1.58 1.48 1.34 1.30 1.23 1.21 1.18 1.12 1.08 1.07 1.07 1.05 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:z P:z P:z P:y P:y S P:z P:y P:y P:z P:z P:z P:y P:z P:z P:z P:y P:z P:z 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 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">102 107 99 97 101 39 92 99 106 93 206 98 105 214 221 133 100 188 171 216 190 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-2 C-1 C-1 C-2 C-2 C-2 C-1 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">-10.983</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="23">3.61 2.72 2.41 2.21 2.16 2.06 1.99 1.93 1.83 1.51 1.41 1.41 1.38 1.29 1.24 1.19 1.16 1.13 1.09 1.09 1.05 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:y P:y P:y S P:y P:y P:x P:y P:y P:y S P:y P:y P:y P:y P:x P:x S P:x P:y P:x P:x P:y</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 -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="23">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 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">130 164 222 265 118 123 205 156 212 159 240 125 124 142 129 136 228 251 137 189 160 196 229</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 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.946</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="27">2.90 2.65 2.55 2.17 2.07 1.88 1.81 1.73 1.70 1.62 1.60 1.57 1.54 1.52 1.50 1.43 1.38 1.31 1.23 1.17 1.16 1.16 1.15 1.08 1.05 1.04 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:x P:z P:z P:z P:z P:z P:z P:z P:z P:z S P:z P:x P:z P:x 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 -6.661 -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 1.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">138 236 139 195 207 234 238 167 169 105 100 120 129 121 166 237 122 104 119 185 5 197 67 231 70 67 130</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-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 H-1 C-2 C-1 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">-10.942</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="18">3.00 2.00 1.99 1.91 1.65 1.63 1.50 1.43 1.36 1.32 1.24 1.23 1.17 1.09 1.06 1.03 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 S P:y P:y P:y P:y P:y S P:y P:x P:x P:x P:y S P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-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 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">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 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">143 135 258 210 188 165 190 213 261 168 223 193 175 228 256 200 237 235</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">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 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">-10.915</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="18">6.81 5.90 5.44 5.12 3.79 3.67 3.65 3.53 3.08 2.84 2.32 2.26 1.75 1.44 1.34 1.32 1.15 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:z P:x P:x S S S S P:y P:y P:x P:x P:z S P:x P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 0.67 0.67 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">106 100 105 104 45 31 32 47 107 102 102 107 104 12 82 102 107 68</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">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 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">-10.909</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="22">3.57 3.18 2.99 2.81 2.34 1.89 1.87 1.81 1.80 1.77 1.64 1.50 1.42 1.40 1.39 1.36 1.32 1.14 1.09 1.09 1.09 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:x P:x P:x P:y S P:x P:x S P:y S S P:y P:y S P:y S P:x P:x S P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -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="22">0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 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="22">150 239 158 204 249 163 223 268 135 272 256 182 210 248 199 264 133 182 241 168 208 116</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 C-2 C-2 C-2 H-2 C-2 C-2 H-2 C-2 H-2 H-2 C-2 C-2 H-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">-10.896</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="26">4.84 4.37 4.04 3.40 2.99 2.99 2.91 2.72 2.71 2.70 2.53 2.44 2.43 2.06 1.99 1.97 1.61 1.58 1.40 1.21 1.12 1.10 1.05 1.02 1.02 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:y P:y S S S P:y P:y P:z S P:y P:x S P:y P:z P:z P:y P:x P:z P:z P:y P:y S P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 0.67 0.67 1.00 1.00 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">83 86 85 41 29 25 100 87 84 23 101 88 18 88 87 101 104 84 97 86 89 103 1 105 61 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 C-1 C-1 H-1 H-1 H-1 C-1 C-1 C-1 H-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 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">-10.868</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="17">3.72 3.47 2.95 2.88 2.77 2.68 2.68 2.67 1.97 1.56 1.45 1.33 1.27 1.12 1.10 1.05 1.05</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 S S P:x P:y S S S P:x P:y P:x P:x P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">198 161 227 163 260 267 232 231 245 264 247 239 200 158 168 182 248</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-2 C-2 C-2 C-2 H-2 H-2 C-2 C-2 H-2 H-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">-10.814</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="24">3.43 2.30 1.85 1.83 1.77 1.70 1.69 1.60 1.57 1.51 1.44 1.42 1.41 1.38 1.28 1.25 1.17 1.17 1.16 1.15 1.11 1.09 1.07 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:y P:x P:y P:x P:x P:x P:y P:y P:x P:y P:x P:x P:y P:x P:x P:x S S P:y S P:y S</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 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661</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 1.00 1.00 0.67 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">201 230 229 205 237 224 126 227 172 169 170 170 172 146 139 120 173 121 243 255 203 251 127 245</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 H-2 H-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">-10.804</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="19">2.62 2.16 1.95 1.94 1.82 1.79 1.68 1.66 1.65 1.49 1.41 1.35 1.26 1.25 1.16 1.12 1.11 1.10 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:z P:z S P:z P:z P:x P:z S P:x P:x P:z P:z P:x P:z P:z P:z P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-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 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">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 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">72 75 10 154 178 68 155 13 65 77 66 230 72 177 69 234 71 201 197</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-1 C-1 H-1 C-2 C-2 C-1 C-2 H-1 C-1 C-1 C-1 C-2 C-1 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">-10.785</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="12">1.56 1.53 1.43 1.40 1.34 1.24 1.17 1.15 1.08 1.07 1.05 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">S P:y P:z P:z P:z P:z P:z S P:x P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-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="12">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="12">38 93 199 93 221 92 226 37 93 92 76 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">H-1 C-1 C-2 C-1 C-2 C-1 C-2 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">-10.783</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="14">2.55 1.99 1.73 1.72 1.53 1.37 1.35 1.27 1.19 1.12 1.10 1.09 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: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</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">212 216 149 271 224 151 126 117 225 125 162 131 154 266</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">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</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">259</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">4.92 3.33 2.67 2.67 2.31 1.83 1.82 1.81 1.80 1.74 1.68 1.67 1.67 1.60 1.53 1.51 1.50 1.39 1.38 1.21 1.20 1.15 1.12 1.10</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:z S P:z S P:x S P:z P:z P:z P:z S P:z P:z P:x P:z P:z S P:z P:z P:z S P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -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 -6.661 -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 1.00 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 1.00 0.67 0.67 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">106 94 31 91 32 102 3 203 200 206 63 30 107 213 107 102 64 36 98 214 83 1 85 163</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 C-1 H-1 C-1 H-1 C-1 H-1 C-2 C-2 C-2 C-1 H-1 C-1 C-2 C-1 C-1 C-1 H-1 C-1 C-2 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">-10.752</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="20">5.46 3.95 3.49 3.47 3.15 2.57 2.43 2.03 1.89 1.80 1.79 1.67 1.50 1.42 1.40 1.39 1.21 1.16 1.02 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 S P:z S P:y P:z P:x P:z P:z S P:y P:z P:y P:x P:x S P:z P:y P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-5.593 -6.661 -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 -6.661 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.67 1.00 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 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">88 18 87 23 87 112 84 86 84 51 88 80 79 78 81 52 113 83 109 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 H-1 C-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 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">-10.728</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="19">2.40 2.28 2.12 2.01 1.93 1.78 1.75 1.63 1.52 1.40 1.39 1.31 1.27 1.21 1.15 1.14 1.13 1.12 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:y P:x S S S P:x P:y P:x P:y P:y P:y P:x P:x P:y P:y P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -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 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.67 0.67 0.67 1.00 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 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">228 175 131 242 277 275 219 172 160 152 153 131 164 176 123 136 158 265 142</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-2 C-2 H-2 H-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">-10.712</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="16">3.25 2.88 2.16 1.91 1.69 1.60 1.60 1.25 1.20 1.16 1.12 1.11 1.10 1.09 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:x P:y S P:y P:x P:x P:y P:y P:x S S P:y S S P:x 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 -6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -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 1.00 1.00 0.67 1.00 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">198 162 267 140 219 161 231 202 195 275 264 191 258 260 163 196</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 H-2 H-2 C-2 H-2 H-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.702</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="25">2.29 2.21 2.11 2.03 1.88 1.88 1.80 1.77 1.76 1.69 1.64 1.62 1.57 1.55 1.54 1.45 1.38 1.38 1.36 1.28 1.13 1.11 1.06 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 P:z P:z P:z P:x P:z S S P:z S S P:z P:z P:z P:z P:z P:y P:z P:z S P:x P:z P:y 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 -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 -6.661 -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 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 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">94 141 91 234 144 100 93 38 3 105 36 37 92 104 231 169 142 93 167 232 5 93 187 92 174</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-2 C-1 C-2 C-2 C-1 C-1 H-1 H-1 C-1 H-1 H-1 C-1 C-1 C-2 C-2 C-2 C-1 C-2 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">-10.674</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="22">6.84 6.36 4.82 4.55 3.80 3.13 2.67 2.59 2.32 2.24 2.12 2.05 1.83 1.81 1.65 1.43 1.43 1.31 1.28 1.23 1.18 1.07</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 S P:z P:x P:z S P:y P:x P:y 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="22"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 0.67 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">73 76 9 11 13 75 75 72 10 75 76 72 72 73 127 217 216 124 134 128 225 123</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 H-1 H-1 H-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 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">-10.647</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="20">4.10 3.48 2.38 2.16 2.11 1.69 1.51 1.51 1.42 1.39 1.37 1.33 1.30 1.27 1.12 1.10 1.07 1.06 1.01 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 S P:y P:y P:x P:y S P:y P:x P:y P:y S P:y P:y S 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 -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 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">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 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">191 257 235 200 198 133 267 204 201 198 196 253 160 182 276 197 222 135 236 219</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">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 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">-10.632</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="21">8.25 3.56 3.19 3.02 2.96 2.59 2.14 1.96 1.95 1.82 1.61 1.41 1.36 1.32 1.32 1.31 1.21 1.16 1.11 1.09 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 S P:z P:z P:z S P:x P:x P:z S P:z P:x P:z P:y P:y P:y P:x P:y S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -6.661 -6.661 -5.593 -5.593 -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 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 1.00 1.00 0.67 0.67 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">113 55 56 104 111 86 45 105 102 100 25 83 104 64 85 100 98 106 86 44 106</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 H-1 H-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 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">-10.584</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="24">2.84 2.13 1.99 1.90 1.89 1.70 1.65 1.51 1.44 1.43 1.42 1.41 1.39 1.37 1.34 1.32 1.32 1.30 1.27 1.22 1.18 1.15 1.10 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 S P:z S P:z S P:x P:z S P:z P:z P:x S P:z S</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 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661</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 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">112 175 119 156 148 159 194 69 203 176 8 67 5 66 51 67 213 7 120 155 70 52 70 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-2 H-1 C-1 H-1 C-1 H-1 C-1 C-2 H-1 C-2 C-2 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">-10.578</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="30">4.94 2.55 2.48 2.45 2.19 2.19 2.13 2.04 2.04 2.01 1.97 1.89 1.65 1.64 1.64 1.60 1.58 1.50 1.47 1.30 1.28 1.28 1.18 1.17 1.14 1.14 1.13 1.05 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">P:z S P:z P:z P:z P:z P:z P:z P:z P:z S P:z S P:z S P:z P:z S S P:z P:z S P:y P:z P:y P:y P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -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 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 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 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">112 51 62 90 63 113 109 157 87 64 2 147 30 111 15 204 183 1 56 84 150 52 63 104 81 64 200 110 182 206</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-1 H-1 C-1 C-1 C-1 C-1 C-1 C-2 C-1 C-1 H-1 C-2 H-1 C-1 H-1 C-2 C-2 H-1 H-1 C-1 C-2 H-1 C-1 C-1 C-1 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">-10.565</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="25">6.43 2.86 2.77 2.44 2.10 2.09 2.04 1.97 1.94 1.88 1.86 1.81 1.77 1.60 1.58 1.53 1.48 1.38 1.35 1.29 1.25 1.24 1.16 1.05 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 S P:x S P:z P:z S P:z P:z P:x 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:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -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 -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="25">0.67 0.67 1.00 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 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="25">112 109 52 106 47 203 105 51 147 157 105 200 104 100 183 213 113 206 111 163 31 150 199 204 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 H-1 C-1 H-1 C-2 C-1 H-1 C-2 C-2 C-1 C-2 C-1 C-1 C-2 C-2 C-1 C-2 C-1 C-2 H-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">-10.540</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="24">2.07 2.06 1.88 1.86 1.79 1.73 1.61 1.60 1.55 1.54 1.52 1.48 1.38 1.34 1.28 1.22 1.21 1.20 1.17 1.16 1.13 1.08 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:x P:x P:x P:x P:x P:x P:x S P:x P:x P:x P:x S P:y S 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="24"
                               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 -6.661 -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="24">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 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="24">152 137 151 174 158 150 136 248 187 164 131 149 249 120 261 259 228 231 123 210 237 236 153 172</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">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 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">-10.489</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="16">2.95 2.80 2.50 2.12 2.00 1.91 1.44 1.40 1.29 1.17 1.10 1.07 1.06 1.03 1.03 1.02</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:z S S P:z P:z P:z P:z P:z P:z P:z S P:z P:z S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-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 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">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 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">62 90 2 15 116 165 188 132 112 91 105 37 221 69 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 C-1 H-1 H-1 C-2 C-2 C-2 C-2 C-1 C-1 C-1 H-1 C-2 C-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.478</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="16">2.30 2.27 2.03 1.90 1.81 1.66 1.60 1.29 1.24 1.24 1.21 1.14 1.12 1.09 1.06 1.02</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:y S P:y S P:y S S P:y P:y P:y S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">196 205 229 246 233 251 205 261 266 210 227 123 259 274 134 256</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-2 C-2 C-2 H-2 C-2 H-2 C-2 H-2 H-2 C-2 C-2 C-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">-10.450</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="18">4.08 3.66 3.17 2.77 2.68 2.44 1.74 1.60 1.35 1.25 1.22 1.16 1.15 1.12 1.08 1.05 1.05 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 S P:x S P:y P:x P:x P:y P:x 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 -5.593 -5.593 -5.593 -6.661 -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="18">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 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">164 131 125 124 153 123 240 136 271 130 150 155 120 137 157 173 238 277</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 H-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">-10.411</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="14">5.64 3.85 2.16 1.86 1.81 1.79 1.67 1.43 1.36 1.18 1.12 1.08 1.08 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 S P:z P:z P:z P:z 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="14"
                               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</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 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">113 55 111 88 132 204 188 157 116 165 84 112 187 231</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">C-1 H-1 C-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 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">-10.378</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="21">3.40 2.63 2.57 2.48 2.42 2.25 2.20 2.17 2.14 2.14 2.11 2.06 1.96 1.72 1.50 1.38 1.34 1.21 1.19 1.16 1.10</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:z P:z P:z S P:y S 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</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               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 -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 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">215 180 66 130 122 4 69 7 155 181 216 69 66 154 209 129 217 88 113 125 156</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-1 C-2 C-2 H-1 C-1 H-1 C-2 C-2 C-2 C-1 C-1 C-2 C-2 C-2 C-2 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">-10.370</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="14">2.49 2.21 2.02 1.83 1.69 1.62 1.55 1.50 1.45 1.45 1.43 1.18 1.13 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 P:x P:y P:y P:y P:x P:x S P:x P:y P:y P:x P:x 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 -6.661 -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 1.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">137 136 211 213 232 117 118 255 238 199 235 174 146 167</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">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">-10.365</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="20">4.07 3.43 3.06 2.64 2.20 1.74 1.63 1.62 1.41 1.32 1.31 1.25 1.21 1.16 1.15 1.07 1.05 1.05 1.02 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:z P:z S S P:z P:z P:z P:y P:z P:z P:z P:z S P:z P:z P:z P:z P:z P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-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 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">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 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">113 112 56 52 85 145 144 113 166 111 134 181 55 167 121 197 225 180 112 28</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 C-1 H-1 H-1 C-1 C-2 C-2 C-1 C-2 C-1 C-2 C-2 H-1 C-2 C-2 C-2 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">-10.348</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="28">2.84 1.99 1.90 1.82 1.82 1.71 1.60 1.57 1.52 1.50 1.50 1.45 1.43 1.39 1.34 1.31 1.27 1.25 1.13 1.13 1.12 1.10 1.08 1.08 1.06 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">P:y P:x S P:x P:y P:x S S P:x P:y P:y S P:y P:x P:x P:y P:x S S P:y P:y P:x P:x P:x P:x S P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -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 -6.661 -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="28">0.67 0.67 1.00 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 1.00 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="28">233 135 266 222 150 118 262 256 143 219 134 265 208 235 161 171 117 246 253 216 211 124 189 146 196 260 119 195</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">C-2 C-2 H-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 H-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">-10.322</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="26">3.30 2.48 2.19 2.15 2.01 1.97 1.70 1.68 1.59 1.37 1.37 1.30 1.30 1.28 1.28 1.27 1.25 1.23 1.20 1.17 1.16 1.10 1.05 1.03 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">S P:x P:z P:x P:x P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:y P:z P:z P:z P:z P:y P:z P:x S P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-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 -5.593 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">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 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">54 110 162 97 100 85 104 184 147 207 213 98 161 116 203 99 192 107 105 183 83 234 102 46 190 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">H-1 C-1 C-2 C-1 C-1 C-1 C-1 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-1 C-2 C-1 C-1 C-2 C-1 C-2 C-1 H-1 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.314</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="23">2.37 2.12 2.11 2.04 1.84 1.81 1.75 1.73 1.48 1.38 1.30 1.30 1.25 1.20 1.19 1.19 1.18 1.18 1.17 1.11 1.04 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:y P:y P:x P:x P:x P:y S P:x P:y P:y P:y P:x P:y P:y S S P:y P:x P:x S P:y P:x P:y</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 -6.661 -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 -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 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 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">211 233 160 228 137 117 263 136 116 199 134 117 209 184 262 274 239 172 205 255 185 215 208</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">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 H-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">-10.286</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="24">5.36 4.05 3.30 3.06 2.74 2.56 2.32 1.86 1.84 1.81 1.64 1.59 1.55 1.39 1.33 1.29 1.27 1.25 1.24 1.20 1.16 1.12 1.09 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:z P:z S P:z S P:z P:x P:y P:x P:y P:z P:z P:z P:z P:y S P:z S P:z P:x P:z P:z S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -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 -5.593 -6.661 -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="24">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 0.67 0.67 1.00 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="24">112 113 52 104 56 86 100 83 97 107 107 109 166 85 113 32 111 26 195 98 197 106 53 167</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">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-2 C-1 C-1 H-1 C-1 H-1 C-2 C-1 C-2 C-1 H-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.243</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="22">4.06 3.14 2.07 1.78 1.64 1.45 1.44 1.40 1.31 1.28 1.20 1.16 1.12 1.11 1.09 1.09 1.08 1.08 1.06 1.05 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:x S P:x S P:y S P:y S P:x P:y P:x P:y S P:x S P:y S P:x P:x P:x P:y 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 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -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 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">146 243 161 258 191 260 229 252 181 239 116 147 264 225 268 163 269 163 239 165 134 200</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-2 H-2 C-2 H-2 C-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 H-2 C-2 H-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">-10.188</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">2.88 2.84 2.57 2.40 2.25 2.23 1.82 1.67 1.66 1.60 1.58 1.54 1.51 1.49 1.41 1.34 1.31 1.24 1.20 1.15 1.10 1.10 1.08 1.08 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 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 P:z P:z P:z 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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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="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 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">187 85 132 231 226 220 188 204 230 147 236 182 83 116 211 227 229 157 208 150 165 152 217 183 28 207 125</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">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-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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.170</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="25">5.22 3.85 2.29 2.27 2.18 2.02 1.76 1.65 1.64 1.58 1.56 1.55 1.45 1.33 1.33 1.24 1.24 1.18 1.17 1.14 1.10 1.07 1.02 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">P:z P:y P:x S P:x P:z P:y P:z S P:y S P:y P:x S P:y P:y S P:x P:z P:y P:x S P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -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="25">0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 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 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">88 84 84 19 88 87 81 86 54 89 22 110 112 18 87 99 20 87 226 61 110 43 105 104 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 C-2 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">-10.160</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="19">3.76 3.17 3.15 2.63 2.32 2.17 2.05 1.79 1.64 1.53 1.41 1.40 1.31 1.18 1.14 1.10 1.08 1.00 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 S P:x P:y P:x P:x S P:x S P:x P:y P:x S P:x P:x P:x S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">189 222 243 146 219 161 181 260 233 269 134 233 209 270 206 212 239 268 164</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.129</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="23">3.28 3.20 2.74 2.24 1.99 1.92 1.83 1.72 1.60 1.59 1.41 1.35 1.33 1.32 1.32 1.31 1.20 1.19 1.18 1.17 1.13 1.10 1.09</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: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:y S 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 -6.661 -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 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">85 177 83 217 216 176 178 159 215 86 181 228 192 127 218 180 171 79 27 230 209 119 212</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-1 C-2 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 C-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">-10.126</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="21">1.69 1.55 1.41 1.28 1.28 1.28 1.28 1.26 1.23 1.19 1.17 1.15 1.12 1.11 1.11 1.07 1.06 1.06 1.05 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 P:y P:y P:y P:y P:x P:y P:y P:x S P:y 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="21"
                               units="nonsi:electronvolt">-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 -6.661 -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 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">242 200 160 198 186 129 207 142 219 275 229 237 161 187 162 128 223 155 255 232 191</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 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.074</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="21">2.65 2.38 2.36 2.31 2.21 2.20 2.15 1.92 1.82 1.76 1.72 1.63 1.59 1.50 1.49 1.33 1.16 1.16 1.13 1.12 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">S P:x P:x P:x P:x P:y S P:y S S P:x S P:y P:y P:x P:y P:x P:y P:y P:y P:y</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 -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 -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 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 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">277 146 209 218 212 131 244 229 252 271 118 243 180 217 117 196 225 207 205 235 161</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">H-2 C-2 C-2 C-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 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.045</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="27">4.40 3.79 3.27 2.73 2.54 2.25 2.20 2.13 1.67 1.65 1.55 1.53 1.53 1.52 1.52 1.47 1.46 1.35 1.33 1.21 1.16 1.11 1.06 1.06 1.01 1.01 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:x P:z P:z P:z P:y P:x S P:y P:z S P:x P:y P:z S P:z S P:x P:x S S S S P:x P:z S P:y P:x</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 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">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 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">102 106 107 88 107 107 34 84 105 33 112 102 87 50 113 32 98 84 51 22 49 19 88 147 55 106 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-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 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">-10.008</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="25">3.07 2.96 2.77 2.60 2.00 1.99 1.86 1.53 1.47 1.47 1.43 1.41 1.35 1.35 1.34 1.31 1.22 1.17 1.11 1.09 1.09 1.05 1.03 1.02 1.00</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 S P:x S P:x S P:x P:x S P:x P:x P:y P:x P:y P:x P:x 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 -6.661 -5.593 -6.661 -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</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 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 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">150 249 227 245 160 228 239 222 221 270 204 268 128 256 198 189 267 129 157 158 199 209 192 213 135</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 H-2 C-2 H-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 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.990</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="18">1.80 1.79 1.57 1.42 1.36 1.19 1.19 1.18 1.18 1.17 1.15 1.13 1.07 1.06 1.03 1.03 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:x P:z P:y P:x S P:x P:x P:y S P:x S S P:y P:z P:x P:x P:z 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 -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="18">0.67 0.67 0.67 0.67 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">68 106 107 102 6 86 71 98 34 65 39 24 89 87 113 82 85 109</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 H-1 C-1 H-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">-9.946</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="27">3.24 2.80 2.67 2.38 1.62 1.61 1.60 1.58 1.57 1.56 1.56 1.54 1.48 1.46 1.41 1.39 1.31 1.27 1.27 1.26 1.19 1.14 1.08 1.07 1.07 1.02 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:x S P:x S P:y P:y P:y P:y S P:y P:y P:y P:y P:y P:x P:y S P:y P:y P:y P:y S P:x P:y P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-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 -6.661 -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="27">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 1.00 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="27">193 273 179 254 122 178 210 193 276 212 177 121 126 173 210 218 270 179 145 152 159 263 218 118 153 209 150</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-2 H-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 H-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">-9.928</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="19">4.23 3.83 3.54 3.31 3.28 3.24 2.13 2.13 1.90 1.74 1.71 1.59 1.54 1.51 1.45 1.40 1.30 1.22 1.16</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 S P:x 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 -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="19">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="19">176 194 179 193 210 175 201 141 28 85 128 217 169 173 154 151 136 127 131</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-1 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">-9.901</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="27">2.50 2.40 1.87 1.79 1.67 1.65 1.58 1.51 1.48 1.44 1.39 1.37 1.30 1.26 1.26 1.25 1.20 1.19 1.17 1.15 1.12 1.09 1.04 1.04 1.03 1.01 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 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</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">207 174 200 196 148 206 116 235 138 119 238 202 100 195 199 155 181 236 165 167 147 149 192 134 160 106 104</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-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-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.894</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="17">3.33 3.14 2.20 1.85 1.62 1.59 1.52 1.49 1.47 1.46 1.31 1.22 1.18 1.12 1.10 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 S P:x P:x P:y P:y P:x P:x P:x S P:x P:y S P:x S P:x 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 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -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 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">205 251 226 229 228 194 179 239 210 268 213 161 242 140 261 143 139</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 H-2 C-2 C-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">-9.821</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="23">2.84 2.78 2.71 2.45 2.38 1.92 1.79 1.78 1.68 1.65 1.55 1.52 1.43 1.36 1.28 1.23 1.13 1.12 1.11 1.07 1.05 1.04 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 P:x P:x P:x S S P:x P:x P:x P:x S S P:x P:x P:x P:x P:x S P:x S P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -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="23">1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 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="23">247 232 161 158 260 248 213 184 204 203 268 264 142 163 234 239 162 258 150 242 198 187 135</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">H-2 C-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 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">-9.803</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="24">3.63 3.39 3.16 2.36 2.31 2.01 1.97 1.93 1.89 1.57 1.52 1.40 1.39 1.28 1.24 1.23 1.22 1.17 1.16 1.15 1.09 1.09 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">S P:x P:x S P:z S S S P:x P:x P:y P:z P:y S P:x P:x S P:y P:y S P:y P:y P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-6.661 -5.593 -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 -7.381 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.00 0.67 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 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">53 85 112 54 112 57 27 14 110 86 113 78 71 12 75 279 26 65 78 52 76 80 280 28</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">H-1 C-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 N H-1 C-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">-9.789</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="19">2.88 2.67 2.63 2.53 2.02 1.89 1.65 1.45 1.38 1.34 1.34 1.29 1.25 1.18 1.13 1.12 1.06 1.02 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:y P:y P:y P:y S P:y S P:y P:y P:y P:y P:y P:y P:y P:x S P:x P:y S</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 -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="19">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 0.67 1.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">238 234 236 137 259 211 255 116 166 148 191 208 136 223 218 274 166 232 265</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-2 C-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 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">-9.776</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="26">3.87 2.85 2.59 2.44 2.28 2.17 1.87 1.73 1.69 1.69 1.62 1.48 1.48 1.46 1.36 1.32 1.30 1.28 1.27 1.19 1.19 1.18 1.12 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:z P: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:x P:z P:z P:z P:z P:z P:z P:z P:z P:z S 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 -6.661 -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 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">153 152 155 123 141 160 169 136 122 197 228 118 129 113 112 156 164 117 195 124 131 137 172 128 57 177</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-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 H-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.770</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">6.19 6.06 2.77 2.68 2.43 2.37 1.78 1.55 1.37 1.31 1.29 1.15 1.15 1.14 1.14 1.14 1.11 1.11 1.10 1.09 1.04 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 P:y S S S S P:x S S S P:x P:z P:z S P:z P:z S 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 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -14.091 -6.661 -5.593 -5.593 -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="22">0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 0.67 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="22">112 113 12 51 57 53 82 55 110 56 85 131 86 54 164 148 28 128 137 104 156 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 H-1 H-1 H-1 H-1 C-1 H-1 C-1 H-1 C-1 C-2 C-1 H-1 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">-9.716</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="19">2.80 2.10 1.85 1.83 1.57 1.53 1.38 1.36 1.32 1.29 1.27 1.26 1.21 1.19 1.14 1.09 1.05 1.04 1.03</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 P:y P:x S P:y P:y S S P:y S P:x S P:y P:x P:x P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-6.661 -6.661 -5.593 -5.593 -6.661 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.00 1.00 0.67 0.67 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">253 246 222 196 257 164 235 250 266 181 271 211 240 207 208 132 195 207 214</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">H-2 H-2 C-2 C-2 H-2 C-2 C-2 H-2 H-2 C-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">-9.714</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">3.80 3.42 2.07 2.02 1.93 1.82 1.77 1.72 1.56 1.50 1.49 1.39 1.32 1.23 1.21 1.19 1.16 1.11 1.06 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:y P:y P:y P:x P:x S S P:x P:x P:x P:x P:x P:x P:x P:x P:x S P:x S 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 -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 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">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 0.67 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">104 105 113 61 95 44 48 94 112 63 92 93 91 90 62 64 43 108 54 119</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">C-1 C-1 C-1 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 H-1 C-1 H-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.697</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="18">5.15 5.10 4.79 4.72 4.69 4.52 4.07 4.01 3.93 3.38 3.05 2.38 2.27 2.04 1.57 1.49 1.36 1.25</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 S 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 -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 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 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 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">198 158 206 163 267 248 264 221 227 245 200 199 204 184 157 162 213 187</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-2 C-2 C-2 C-2 H-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">-9.687</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="19">3.76 3.17 2.72 2.51 2.34 2.33 1.92 1.61 1.55 1.50 1.49 1.48 1.34 1.30 1.18 1.14 1.06 1.01 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:y P:y P:y P:y P:y P:x P:y P:x P:x P:y P:x P:z P:z P:z P:y P:y P:z 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">76 71 74 73 72 75 65 95 85 75 61 77 129 128 67 70 71 92 94</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-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">-9.651</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="17">4.72 3.19 2.95 2.16 1.75 1.39 1.39 1.35 1.34 1.28 1.28 1.24 1.20 1.15 1.09 1.07 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:y P:y S P:z S P:x S P:y S P:x P:x S S P:y P:y S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">105 104 46 107 41 61 33 76 44 88 95 48 43 101 74 20 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 C-1 H-1 C-1 H-1 C-1 H-1 C-1 H-1 C-1 C-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">-9.637</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="22">9.06 4.82 2.19 2.15 2.03 2.03 1.91 1.82 1.81 1.68 1.67 1.52 1.40 1.38 1.33 1.32 1.31 1.19 1.18 1.14 1.14 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 P:x S P:y P:x P:z S P:y P:x P:z P:x P:y P:y P:x P:y S P:y P:z P:x P:x P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.00 0.67 1.00 0.67 0.67 0.67 1.00 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 1.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">54 110 12 110 82 88 27 112 85 279 113 65 70 280 67 19 71 110 96 109 279 111</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">H-1 C-1 H-1 C-1 C-1 C-1 H-1 C-1 C-1 N C-1 C-1 C-1 N C-1 H-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">-9.625</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="22">3.44 3.34 3.34 3.03 2.72 2.47 2.11 2.07 2.06 2.04 2.04 1.64 1.56 1.43 1.37 1.31 1.12 1.09 1.08 1.07 1.06 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:z P:z P:z S S P:z P:y S P:z P:z P:z P:y S 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="22"
                               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 -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="22">0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 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="22">99 107 101 39 33 103 105 41 170 125 119 107 46 117 181 126 166 95 34 233 141 176</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 C-1 H-1 H-1 C-1 C-1 H-1 C-2 C-2 C-2 C-1 H-1 C-2 C-2 C-2 C-2 C-1 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">-9.573</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="22">2.65 2.53 2.19 2.03 1.90 1.76 1.62 1.58 1.48 1.44 1.33 1.27 1.24 1.22 1.21 1.18 1.16 1.14 1.11 1.11 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:x S S P:x P:y P:x P:x P:x P:x P:x S P:y P:y P:x P:x S S P:x P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               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 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">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 1.00 1.00 0.67 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">272 223 257 250 208 197 192 232 187 191 161 247 179 229 116 138 273 240 165 195 252 268</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">H-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 H-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">-9.564</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="29">2.99 2.45 2.28 2.15 1.99 1.89 1.85 1.84 1.81 1.78 1.77 1.76 1.70 1.48 1.48 1.46 1.41 1.40 1.39 1.37 1.35 1.22 1.17 1.16 1.13 1.11 1.09 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 P:z P:z P:z P:z P:z P:z 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">186 132 122 129 149 236 199 238 221 134 189 123 176 226 118 237 135 187 215 177 124 183 174 147 222 168 182 211 185</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">-9.533</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="22">4.63 3.53 3.32 3.01 2.90 2.86 2.73 2.69 2.62 2.62 2.49 2.37 2.36 2.16 2.09 1.91 1.66 1.52 1.42 1.38 1.34 1.29</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 S P:x P:y P:x S P:x S P:x P:x P:x P:z S P:z S S S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-5.593 -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 -6.661 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.67 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 1.00 0.67 1.00 1.00 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">104 106 105 61 48 63 107 64 49 90 44 62 89 103 99 34 107 33 43 39 108 54</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 C-1 C-1 H-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 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">-9.495</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="23">2.73 1.99 1.88 1.76 1.69 1.56 1.54 1.53 1.47 1.46 1.42 1.40 1.29 1.27 1.24 1.23 1.20 1.19 1.18 1.10 1.09 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">S P:x P:x S P:x S P:x P:x P:y P:x P:x S S S S P:y P:x P:x P:y P:y P:y P:y P:x</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 -5.593 -6.661 -6.661 -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="23">1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 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="23">273 208 193 250 148 254 179 119 179 218 132 270 244 255 249 210 150 183 193 143 154 116 211</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">H-2 C-2 C-2 H-2 C-2 H-2 C-2 C-2 C-2 C-2 C-2 H-2 H-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">-9.482</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="30">2.84 2.77 2.70 2.60 2.56 2.25 2.09 2.06 1.98 1.83 1.75 1.74 1.69 1.66 1.58 1.54 1.52 1.50 1.39 1.29 1.24 1.21 1.12 1.10 1.09 1.06 1.04 1.02 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:x P:z P:z P:z P:z P:x P:z P:z P:z S P:z P:x P:x P:z P:z S S P:z P:z P:z S S 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 -6.661 -5.593 -5.593 -5.593 -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 -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 1.00 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 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">155 226 126 86 173 128 217 218 88 229 212 172 20 129 85 87 169 121 24 21 237 156 209 19 27 224 140 160 154 139</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">C-2 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-1 C-2 C-2 C-2 H-1 C-2 C-1 C-1 C-2 C-2 H-1 H-1 C-2 C-2 C-2 H-1 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">-9.469</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="16">2.19 1.53 1.52 1.51 1.43 1.42 1.27 1.26 1.25 1.16 1.16 1.14 1.07 1.06 1.05 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:x S P:x P:y S P:y P:y P:y S P:y P:y S P:y S 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 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">232 247 187 237 241 209 118 136 270 223 181 265 180 262 222 150</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-2 H-2 C-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-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">-9.457</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="24">2.79 2.57 2.28 2.28 1.99 1.97 1.84 1.73 1.70 1.53 1.50 1.45 1.41 1.33 1.32 1.30 1.28 1.22 1.21 1.18 1.17 1.08 1.07 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 S P:x S P:y P:x S P:x P:x P:x P:y P:x P:y P:x P:y P:y P:y P:y P:x S P:x P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-5.593 -6.661 -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 -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 1.00 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 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">223 272 192 256 143 239 268 191 165 183 192 213 208 135 203 239 135 214 155 254 203 179 193 116</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-2 H-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 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">-9.445</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="22">4.23 3.26 2.91 2.58 2.55 2.44 2.41 1.90 1.90 1.88 1.62 1.37 1.31 1.30 1.25 1.20 1.19 1.18 1.16 1.10 1.07 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:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:x P:x P:x P:x P:x P:x P:z S P:y P:y S P:z</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 -6.661 -5.593 -5.593 -6.661 -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 1.00 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">108 89 63 90 64 61 62 93 103 86 92 94 101 103 91 87 91 19 104 74 21 78</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 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">-9.430</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="27">4.30 3.84 3.78 3.73 3.47 3.40 3.37 3.17 3.11 2.85 2.29 1.97 1.96 1.90 1.58 1.54 1.54 1.49 1.46 1.39 1.29 1.26 1.22 1.17 1.16 1.10 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:x P:y P:y P:y P:y S P:y P:y P:y P:y P:x P:x P:x S P:y P:y P:z S P:z S P:z P:z P:z P:y P:y S 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 -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 -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="27">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 1.00 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="27">88 74 66 68 65 20 70 67 69 77 87 85 86 21 87 75 126 24 67 27 65 82 69 73 82 22 70</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">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 H-1 C-1 C-1 C-2 H-1 C-1 H-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">-9.401</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">2.98 2.63 2.54 2.46 1.93 1.85 1.84 1.65 1.60 1.46 1.41 1.41 1.38 1.23 1.21 1.21 1.20 1.12 1.09 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:x P:x S S P:y P:y P:y P:y S P:y S P:y P:y P:z P:x S S P:z P:x P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 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 1.00 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">87 86 21 22 67 87 105 74 26 69 19 65 88 66 108 46 20 87 88 149 70</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 C-1 H-1 H-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 H-1 C-1 C-1 C-2 C-1</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">318</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">2.40 2.33 1.70 1.58 1.48 1.34 1.24 1.24 1.22 1.12 1.11 1.07 1.05</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">S P:y P:y P:y P:y S P:y P:y S P:y P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-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="13">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="13">261 194 210 119 120 276 117 123 263 122 230 204 160</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">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">-9.360</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="21">8.23 3.30 2.68 2.65 2.55 1.94 1.71 1.68 1.64 1.58 1.42 1.38 1.33 1.31 1.21 1.21 1.14 1.07 1.06 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:y P:x P:x P:y P:x S P:x P:x P:x P:y P:y P:z S S P:y S P:x S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">278 74 77 114 72 6 76 86 68 104 73 278 9 43 75 24 73 58 88 12 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">N C-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 C-1 N H-1 H-1 C-1 H-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">-9.348</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="18">5.67 3.81 3.64 2.83 2.20 1.96 1.86 1.80 1.66 1.63 1.42 1.40 1.32 1.12 1.10 1.04 1.03 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:x S S P:y S S S S P:z P:x P:z P:x S P:x P:z P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">113 112 57 22 87 53 14 51 56 87 280 82 74 10 68 78 110 21</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">C-1 C-1 H-1 H-1 C-1 H-1 H-1 H-1 H-1 C-1 N C-1 C-1 H-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">-9.346</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="21">2.62 2.61 2.56 2.28 1.81 1.80 1.79 1.74 1.69 1.51 1.47 1.43 1.43 1.38 1.30 1.27 1.23 1.20 1.11 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:y P:y 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</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 -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 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="21">227 158 199 157 133 220 150 231 232 188 135 211 253 147 221 235 207 132 116 208 189</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 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.323</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="18">2.58 2.41 2.25 2.19 2.01 1.90 1.46 1.36 1.33 1.23 1.22 1.20 1.15 1.14 1.11 1.10 1.05 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:z P:x S P:z P:x S P:y P:x P:z P:z S P:z P:z P:z S P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -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="18">1.00 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 0.67 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">278 151 88 20 152 112 19 88 87 236 137 53 134 187 136 22 113 222</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">N C-2 C-1 H-1 C-2 C-1 H-1 C-1 C-1 C-2 C-2 H-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">-9.315</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">2.35 2.25 1.88 1.85 1.83 1.64 1.61 1.46 1.33 1.31 1.27 1.25 1.18 1.18 1.16 1.16 1.08 1.06 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 P:x P:x P:x P:x P:x P:x P:x P:x S S S P:x P:x P:y S P:y P:x P:y 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 -6.661 -6.661 -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 0.67 0.67 0.67 0.67 1.00 1.00 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">169 141 145 119 144 137 136 148 176 277 274 271 156 166 151 242 131 177 217 144</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 H-2 H-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">-9.307</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="25">4.07 3.96 3.39 3.17 2.96 2.69 2.62 2.29 2.02 1.65 1.59 1.58 1.56 1.51 1.42 1.37 1.27 1.23 1.20 1.14 1.11 1.09 1.07 1.03 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:y S S S P:z S P:y P:z P:x P:z S P:y S P:z S P:y S P:z P:z P:z P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -6.661 -5.593 -6.661 -7.381 -6.661 -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 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 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 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">112 106 113 50 57 53 106 49 107 163 280 203 39 108 34 200 55 279 51 227 101 231 113 89 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 H-1 H-1 H-1 C-1 H-1 C-1 C-2 N C-2 H-1 C-1 H-1 C-2 H-1 N H-1 C-2 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">-9.289</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="18">6.42 5.10 3.51 3.21 3.20 3.06 2.65 2.61 2.35 1.95 1.38 1.37 1.17 1.16 1.15 1.11 1.11 1.10</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:z P:y P:y S S P:x P:z S P:z P:y S P:x S S D:x2-y2 S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -6.661 -6.661 -7.381 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -5.278 -6.661 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 2.00 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">278 106 107 49 50 278 106 34 114 113 57 112 53 58 281 60 87 114</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">N C-1 C-1 H-1 H-1 N C-1 H-1 C-1 C-1 H-1 C-1 H-1 H-1 Cu H-1 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.282</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="19">5.61 2.78 2.56 2.46 2.37 1.90 1.76 1.76 1.75 1.65 1.53 1.48 1.46 1.28 1.19 1.13 1.13 1.10 1.08</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:y S P:x P:z P:z P:z S P:z P:y P:z P:x P:z P:y P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -5.593 -6.661 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.00 0.67 0.67 0.67 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">278 231 227 113 57 86 199 163 203 24 232 114 200 280 133 108 278 198 103</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">N C-2 C-2 C-1 H-1 C-1 C-2 C-2 C-2 H-1 C-2 C-1 C-2 N C-2 C-1 N C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.258</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="19">12.25 3.82 2.47 2.44 2.40 2.04 1.96 1.72 1.68 1.61 1.48 1.40 1.36 1.27 1.23 1.09 1.04 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">P:y P:y P:z P:x S P:x P:y P:y S S P:y P:z S S S P:y P:z S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-7.381 -5.593 -7.381 -7.381 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">278 114 278 278 59 114 107 104 14 43 115 78 34 60 41 108 87 22 115</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">N C-1 N N H-1 C-1 C-1 C-1 H-1 H-1 C-1 C-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">-9.243</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="27">4.24 2.50 2.40 2.32 2.20 2.13 2.08 2.00 1.86 1.72 1.65 1.62 1.62 1.52 1.46 1.45 1.43 1.40 1.34 1.32 1.17 1.12 1.12 1.05 1.04 1.04 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:y P:y 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 S P:z P:z P:z P:y S P:z P:z P:z P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               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 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">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 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="27">278 105 203 192 184 235 231 162 191 195 157 104 196 213 204 48 134 202 211 114 24 163 208 223 86 132 227</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">N C-1 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 H-1 C-2 C-2 C-2 C-1 H-1 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">-9.212</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="18">15.29 6.52 5.21 2.82 2.69 2.25 1.94 1.88 1.76 1.39 1.38 1.20 1.18 1.16 1.11 1.10 1.05 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:z P:x P:z P:x S S P:z P:y P:y S S P:y S D:z2 P:x P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-7.381 -7.381 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.278 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 2.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">278 278 114 114 60 58 115 104 107 34 41 106 50 281 104 115 100 106</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">N N C-1 C-1 H-1 H-1 C-1 C-1 C-1 H-1 H-1 C-1 H-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">-9.196</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="25">4.76 2.72 2.68 2.08 2.00 1.87 1.71 1.66 1.57 1.56 1.53 1.51 1.47 1.38 1.37 1.35 1.28 1.23 1.10 1.07 1.07 1.05 1.05 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">P:x P:x S S P:z P:z S P:z P:z P:z P:z P:y 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</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 0.67 1.00 1.00 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 1.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">86 85 24 28 122 193 26 214 148 194 177 278 133 118 210 228 78 217 14 116 218 82 137 150 233</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 H-1 H-1 C-2 C-2 H-1 C-2 C-2 C-2 C-2 N C-2 C-2 C-2 C-2 C-1 C-2 H-1 C-2 C-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">-9.170</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="18">3.82 3.66 3.51 3.03 2.16 2.13 1.84 1.82 1.79 1.66 1.32 1.31 1.26 1.14 1.11 1.06 1.05 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">P:x S P:x P:x P:x P:x P:x P:x P:x P:x P:x P:y P:x S S P:x S P:x</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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -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 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">233 275 181 219 130 180 134 189 222 225 122 237 148 262 241 120 274 215</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">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 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">-9.135</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="25">3.45 3.06 2.94 2.80 2.75 2.73 2.70 2.66 2.66 2.20 1.99 1.59 1.39 1.37 1.22 1.21 1.11 1.08 1.08 1.06 1.06 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 P:x P:x P:x P:x P:x S P:x P:x S P:x P:x P:x P:x S S P:x P:x P:x P:y P:x P:x P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-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 -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">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 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">244 217 215 209 212 218 271 216 122 240 128 159 155 129 242 269 130 189 233 160 181 222 131 164 164</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">H-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 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">-9.089</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="31">3.53 3.43 2.58 2.36 2.32 1.95 1.87 1.79 1.79 1.77 1.74 1.69 1.61 1.52 1.52 1.46 1.41 1.39 1.29 1.27 1.25 1.22 1.22 1.22 1.19 1.19 1.16 1.09 1.09 1.09 1.07</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">157 140 168 123 158 212 150 237 182 218 236 224 164 142 196 153 163 200 177 235 126 209 131 207 211 208 156 205 225 106 228</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-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.079</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="26">2.38 2.04 2.03 1.98 1.91 1.80 1.70 1.65 1.56 1.51 1.48 1.47 1.42 1.41 1.40 1.39 1.30 1.30 1.25 1.22 1.16 1.09 1.08 1.07 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 S P:y P:x S P:y P:y S S S S P:x P:x P:y P:y P:x P:y P:x P:x S P:x P:y P:y P:y S 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 -5.593 -5.593 -6.661 -6.661 -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 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 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 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">117 254 189 193 266 118 222 263 259 265 261 175 194 181 137 179 129 229 210 269 216 119 122 180 277 148</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-2 H-2 C-2 C-2 H-2 C-2 C-2 H-2 H-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 C-2 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.004</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="16">2.41 1.47 1.42 1.28 1.28 1.27 1.24 1.24 1.22 1.14 1.14 1.13 1.10 1.09 1.09 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">S P:y P:y P:y P:y P:x P:y P:x P:x P:x S P:x P:x S P:y 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">273 179 175 228 176 214 184 175 139 177 254 193 221 258 161 142</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">-8.978</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="31">3.67 2.79 2.78 2.46 2.13 1.94 1.83 1.73 1.72 1.70 1.64 1.62 1.62 1.54 1.49 1.46 1.44 1.36 1.36 1.32 1.28 1.28 1.27 1.23 1.22 1.21 1.15 1.11 1.06 1.05 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 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">207 170 197 219 134 116 171 169 147 150 233 174 205 167 208 224 196 161 192 145 148 130 126 213 143 137 214 230 155 127 172</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">-8.950</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="25">4.60 3.69 2.60 2.42 2.20 2.19 2.11 2.07 1.93 1.92 1.90 1.88 1.56 1.56 1.49 1.43 1.43 1.34 1.23 1.15 1.11 1.07 1.05 1.04 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:z S P:x P:x P:z S P:z P:x P:x P:y P:y P:x S P:x P:x P:y P:x P:x P:x P:y P:y S P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593 -5.593 -7.381 -5.593 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.67 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 0.67 1.00 0.67 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="25">106 50 96 103 98 43 104 97 101 96 278 95 31 99 113 279 106 280 98 110 104 45 92 89 93</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 H-1 C-1 C-1 C-1 H-1 C-1 C-1 C-1 C-1 N C-1 H-1 C-1 C-1 N C-1 N 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">-8.917</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="19">2.88 2.49 2.30 1.91 1.87 1.77 1.73 1.57 1.56 1.41 1.34 1.27 1.27 1.24 1.17 1.16 1.07 1.07 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:y P:y P:z P:y P:y P:y P:y P:z P:z S P:z P:y P:z S P:z P:z P:y P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -7.381 -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 -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 0.67 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="19">77 79 234 78 278 71 82 205 229 25 232 88 166 19 239 203 81 132 68</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-1 C-1 C-2 C-1 N C-1 C-1 C-2 C-2 H-1 C-2 C-1 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">-8.906</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="15">1.44 1.40 1.38 1.24 1.23 1.22 1.20 1.18 1.17 1.16 1.14 1.13 1.13 1.12 1.11</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:x P:x P:y P:x S P:y P:y S P:y P:y P:y P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-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 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">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 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">277 235 195 176 201 261 179 128 270 164 194 131 215 246 210</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">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 H-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.885</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">2.25 2.01 1.88 1.87 1.87 1.66 1.59 1.55 1.46 1.44 1.39 1.38 1.32 1.29 1.25 1.22 1.19 1.13 1.12 1.10 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:z P:y P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z S P:z P:z P:y P:z P:z 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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -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 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">220 116 77 234 147 135 86 226 104 232 71 171 88 19 239 132 278 78 223 143 72</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-2 C-2 C-1 C-2 C-2 C-2 C-1 C-2 C-1 C-2 C-1 C-2 C-1 H-1 C-2 C-2 N C-1 C-2 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.851</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="25">4.85 4.56 4.20 3.76 3.71 3.65 3.41 3.38 3.31 3.22 3.19 2.94 2.61 1.97 1.96 1.90 1.84 1.63 1.57 1.45 1.40 1.33 1.22 1.06 1.00</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 S S S P:z P:z S P:z P:z P:z P:z S S S S P:x P:z P:z P:z P:z P:z P:x P:z P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.593 -6.661 -6.661 -6.661 -5.593 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -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="25">0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 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="25">89 2 15 30 64 61 1 62 63 108 90 37 38 3 36 91 92 91 94 93 95 92 191 64 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 H-1 H-1 H-1 C-1 C-1 H-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-2 C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.829</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="27">3.56 3.52 3.14 2.91 2.81 2.76 2.57 2.57 2.54 2.36 2.34 2.20 2.00 1.74 1.66 1.61 1.59 1.56 1.46 1.46 1.43 1.41 1.40 1.28 1.24 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 S S P:z S P:z S S S S P:z P:z P:z P:z P:z P:z P:y P:x P:y P:z P:z S P:z S P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -6.661 -6.661 -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 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 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 1.00 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">74 7 13 68 10 75 9 4 11 24 73 76 71 72 65 67 69 86 67 69 66 8 70 5 86 181 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 H-1 H-1 C-1 H-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 C-1 C-1 H-1 C-1 H-1 C-1 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.782</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="19">2.06 1.72 1.55 1.54 1.51 1.45 1.37 1.37 1.36 1.31 1.31 1.29 1.27 1.27 1.13 1.12 1.09 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:y P:y 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 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 -6.661 -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 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">139 195 142 202 138 197 132 188 185 190 192 253 140 256 143 135 183 205 180</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 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">-8.776</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="28">2.84 2.45 2.37 2.36 2.32 1.94 1.92 1.73 1.72 1.69 1.68 1.67 1.58 1.56 1.52 1.50 1.50 1.46 1.43 1.32 1.32 1.19 1.17 1.15 1.14 1.10 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">226 162 185 202 231 198 182 186 179 168 138 203 155 169 123 176 229 227 160 157 128 212 183 165 131 149 239 201</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">-8.742</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">2.71 2.14 2.06 2.05 1.96 1.87 1.87 1.86 1.85 1.69 1.68 1.51 1.44 1.25 1.18 1.17 1.16 1.16 1.13 1.11 1.11 1.08 1.06 1.06 1.05 1.05 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:y S S P:y P:x P:y S P:y P:y P:y P:y P:z S P:z P:z S S P:x P:x S P:y S S P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-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 -6.661 -5.593 -5.593 -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="27">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 1.00 0.67 0.67 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="27">107 63 33 35 90 103 61 46 95 62 89 64 87 30 105 102 47 1 101 70 8 77 32 22 99 68 81</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-1 H-1 H-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 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">-8.721</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="24">3.70 3.53 3.50 3.47 3.24 3.05 3.01 2.87 2.51 2.27 1.54 1.41 1.35 1.34 1.29 1.24 1.24 1.17 1.16 1.10 1.06 1.03 1.03 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 S P:x P:x P:x P:x P:x P:x S S P:z P:y S S P:y P:y P:z P:y P:y P:z P:x 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 -5.593 -5.593 -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 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">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 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="24">65 6 70 66 68 69 71 67 5 8 87 95 35 27 63 61 85 90 62 157 76 89 75 64</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 H-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 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">-8.666</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="21">4.64 3.83 3.11 2.81 2.47 2.37 2.23 2.19 1.95 1.83 1.79 1.47 1.43 1.37 1.29 1.28 1.27 1.20 1.19 1.13 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 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:x P:y P:y S P:y P:y P:y P:y P:x P:y P:z P:z P:z P:y S S S P:z S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-7.381 -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 -6.661 -6.661 -5.593 -4.834 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">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 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">279 280 95 61 35 62 63 64 90 103 89 113 110 109 91 36 17 2 112 281 99</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">N N 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 H-1 H-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">-8.616</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="21">1.78 1.57 1.55 1.55 1.54 1.53 1.53 1.50 1.49 1.49 1.42 1.34 1.34 1.32 1.23 1.16 1.15 1.14 1.10 1.05 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: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 P:x 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 -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="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 1.00 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">175 171 194 184 220 187 162 186 231 185 173 190 188 177 254 229 193 172 176 154 260</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 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">-8.612</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="21">3.04 2.66 2.38 1.98 1.90 1.78 1.71 1.56 1.50 1.46 1.45 1.41 1.38 1.37 1.36 1.34 1.30 1.27 1.26 1.26 1.26</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:x P:x P:z S S S P:z P:z P:z S P:x P:x P:z P:x P:x P:x P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-7.381 -7.381 -5.593 -5.593 -5.593 -6.661 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.00 1.00 0.67 0.67 0.67 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">279 280 71 65 85 27 6 29 110 109 111 7 73 66 83 72 67 69 77 79 70</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">N N C-1 C-1 C-1 H-1 H-1 H-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 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.595</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="23">2.87 2.29 1.84 1.66 1.56 1.53 1.52 1.47 1.44 1.41 1.38 1.35 1.33 1.32 1.22 1.21 1.21 1.21 1.18 1.17 1.11 1.04 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:y P:z P:z S P:z P:z P:z P:z S P:z P:y 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="23"
                               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 -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="23">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 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">172 195 192 85 159 146 7 226 156 67 200 4 191 83 149 203 86 235 69 72 11 206 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-2 C-2 C-2 C-1 C-2 C-2 H-1 C-2 C-2 C-1 C-2 H-1 C-2 C-1 C-2 C-2 C-1 C-2 C-1 C-1 H-1 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.551</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="29">2.92 2.72 2.63 2.62 2.23 2.02 1.97 1.84 1.76 1.68 1.66 1.66 1.61 1.58 1.57 1.54 1.52 1.21 1.21 1.19 1.19 1.11 1.11 1.09 1.04 1.03 1.02 1.02 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 S P:z P:z P:z P:z P:z S</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 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</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 1.00 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">208 236 147 233 141 223 119 211 116 171 235 148 219 227 196 181 199 129 150 220 234 122 37 198 162 168 124 130 38</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 H-1 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">-8.545</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="14">2.72 1.92 1.82 1.68 1.62 1.51 1.50 1.43 1.24 1.15 1.07 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:z P:z P:z P:z P:z S P:z P:z S P:z S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-7.381 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">280 87 84 88 107 23 106 102 40 111 32 33 5 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">N C-1 C-1 C-1 C-1 H-1 C-1 C-1 H-1 C-1 H-1 H-1 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.522</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="16">2.17 1.97 1.63 1.59 1.53 1.51 1.45 1.36 1.29 1.28 1.23 1.23 1.19 1.10 1.07 1.02</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 P:z P:z P:z S P:z S S 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">-6.661 -6.661 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.00 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">36 3 91 93 92 2 95 15 45 94 135 104 143 64 90 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">H-1 H-1 C-1 C-1 C-1 H-1 C-1 H-1 H-1 C-1 C-2 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">-8.522</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="12">1.60 1.54 1.53 1.50 1.38 1.33 1.30 1.19 1.09 1.08 1.08 1.01</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 P:y P:y P:y 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">188 183 190 165 132 192 168 182 213 204 175 143</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">-8.492</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="13">3.16 2.89 2.71 2.47 2.37 2.20 2.12 1.95 1.75 1.68 1.48 1.39 1.16</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:z P:y S S P:y P:z S P:z S P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -5.593 -7.381 -6.661 -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="13">0.67 0.67 1.00 1.00 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="13">107 105 279 32 47 97 102 46 106 33 103 108 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 C-1 N H-1 H-1 C-1 C-1 H-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">-8.463</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="23">2.47 2.27 1.95 1.62 1.54 1.42 1.34 1.31 1.29 1.29 1.28 1.26 1.24 1.24 1.19 1.15 1.10 1.09 1.08 1.08 1.05 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: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 S S P:x S P:x P:z P:x P:z P:z</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 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -7.381</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 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">86 172 210 25 193 199 105 181 170 83 215 119 146 217 9 11 104 45 79 233 100 211 280</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-1 C-2 C-2 H-1 C-2 C-2 C-1 C-2 C-2 C-1 C-2 C-2 C-2 C-2 H-1 H-1 C-1 H-1 C-1 C-2 C-1 C-2 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.433</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="17">8.28 6.98 6.49 5.53 5.30 4.96 4.74 3.06 3.05 2.98 1.93 1.75 1.61 1.48 1.35 1.21 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">P:x S P:x P:x P:x P:x S S S P:x P:y P:z S S P:y P:y 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 -6.661 -6.661 -6.661 -5.593 -5.593 -7.381 -6.661 -6.661 -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 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">106 31 107 102 104 105 47 32 45 100 88 278 23 18 85 86 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">C-1 H-1 C-1 C-1 C-1 C-1 H-1 H-1 H-1 C-1 C-1 N 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">-8.425</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="13">1.58 1.54 1.52 1.47 1.36 1.24 1.18 1.18 1.15 1.09 1.04 1.02 1.00</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: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="13"
                               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</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 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">126 225 224 134 130 180 124 216 217 243 120 139 140</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 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">-8.407</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="25">6.37 5.65 4.60 4.42 4.32 3.83 3.79 3.68 3.44 2.79 2.70 2.30 2.25 2.11 1.93 1.70 1.60 1.60 1.60 1.56 1.51 1.37 1.25 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 P:y P:y P:y S S P:z P:y P:y P:x S P:y S S P:x P:x P:z P:z P:x S P:x P:x P:y S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661 -6.661 -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">1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 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">23 85 86 88 25 18 87 87 83 106 29 84 32 31 105 107 107 84 88 45 102 104 81 47 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">H-1 C-1 C-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1 H-1 C-1 H-1 H-1 C-1 C-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">-8.379</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="22">1.39 1.36 1.32 1.25 1.23 1.22 1.22 1.21 1.20 1.18 1.17 1.14 1.14 1.13 1.13 1.10 1.08 1.08 1.07 1.05 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: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">221 204 187 165 142 168 183 214 213 171 185 184 188 206 138 182 186 190 133 139 220 140</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">-8.368</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="23">4.49 3.61 3.10 2.80 2.76 2.51 2.25 2.24 2.13 1.88 1.83 1.69 1.41 1.38 1.35 1.29 1.25 1.17 1.14 1.14 1.12 1.10 1.07</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">155 177 193 218 200 212 122 128 210 167 156 191 236 194 178 139 127 192 125 160 118 176 134</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">-8.322</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="27">4.68 3.78 3.51 3.32 3.22 2.39 2.26 2.14 2.09 2.02 2.01 2.01 1.98 1.87 1.87 1.71 1.66 1.65 1.63 1.43 1.43 1.32 1.30 1.30 1.20 1.16 1.03</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:y S P:y P:y P:x S P:y P:y P:x P:x P:x P:y P:y P:x P:x P:x P:x P:x P:x S S P:x P:x P:y S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-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 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">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 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">87 18 88 84 103 23 86 85 107 104 99 83 77 101 106 88 105 100 102 31 32 84 87 78 25 82 47</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 H-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 C-1 C-1 C-1 C-1 C-1 H-1 H-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">-8.303</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="17">2.04 2.04 1.68 1.67 1.65 1.65 1.60 1.60 1.48 1.48 1.44 1.44 1.38 1.38 1.23 1.22 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">168 182 165 183 116 147 190 188 204 213 157 203 133 214 249 268 250</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">-8.287</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="21">4.30 3.55 3.47 2.52 2.07 1.81 1.79 1.61 1.57 1.49 1.47 1.45 1.39 1.36 1.34 1.23 1.21 1.18 1.17 1.05 1.05</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:x S P:z P:x P:y P:y P:x S S S S P:x S P:y P:x P:z S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -6.661 -7.381 -7.381 -5.593 -5.593 -5.593 -6.661 -6.661 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">87 88 84 103 18 279 280 77 107 106 23 19 32 17 107 31 102 99 81 21 102</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">C-1 C-1 C-1 C-1 H-1 N N C-1 C-1 C-1 H-1 H-1 H-1 H-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">-8.260</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="29">2.44 2.41 2.27 2.19 1.96 1.69 1.59 1.58 1.57 1.54 1.52 1.48 1.39 1.38 1.32 1.30 1.29 1.29 1.28 1.26 1.22 1.12 1.07 1.06 1.06 1.05 1.04 1.03 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:x P:z P:z P:z P:z P:z P:z P:x P:z P:y P:z P:z P:x S P:z S P:z P:z P:x P:x 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 -6.661 -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</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 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">153 136 105 124 224 145 141 205 185 104 167 85 219 186 107 25 140 45 135 166 100 102 125 47 143 157 233 197 154</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-1 C-2 C-2 C-1 H-1 C-2 H-1 C-2 C-2 C-1 C-1 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">-8.229</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="24">2.15 1.75 1.70 1.65 1.65 1.57 1.51 1.47 1.45 1.43 1.40 1.36 1.34 1.33 1.29 1.28 1.27 1.23 1.15 1.13 1.09 1.08 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 S P:z P:y P:x P:z S P:x P:z P:y P:x P:z P:x P:x P:x P:z S P:x P:y P:z P:z P:z P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-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 -7.381 -5.593 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">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 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">105 42 205 86 107 280 45 100 219 85 84 224 102 104 280 144 17 83 83 207 134 149 196 16</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 H-1 C-2 C-1 C-1 N H-1 C-1 C-2 C-1 C-1 C-2 C-1 C-1 N C-2 H-1 C-1 C-1 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">-8.217</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="10">1.14 1.14 1.12 1.08 1.06 1.06 1.04 1.02 1.01 1.00</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:y P:y P:y P:y P:y P:y</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">159 124 128 123 152 145 130 153 127 164</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">-8.198</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="2">0.93 0.91</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">185 187</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">-8.194</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">3.41 3.04 2.77 2.75 2.56 2.24 2.02 2.02 1.50 1.48 1.38 1.37 1.33 1.26 1.22 1.19 1.13 1.13 1.12 1.11 1.05 1.04 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:z P:z P:z P:z P:z S P:z P:z P:y P:x S P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z S 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 -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 -6.661 -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 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 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">137 144 228 160 159 42 131 136 102 280 34 121 145 149 117 173 148 164 120 152 180 49 189</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">C-2 C-2 C-2 C-2 C-2 H-1 C-2 C-2 C-1 N 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.135</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="22">4.67 4.24 4.19 3.01 2.15 1.94 1.70 1.67 1.67 1.57 1.53 1.23 1.21 1.21 1.18 1.17 1.14 1.12 1.09 1.03 1.02 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: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 P:z</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 -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="22">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="22">117 164 118 131 130 152 222 120 151 121 123 29 127 145 181 159 187 140 116 234 173 191</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 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">-8.090</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="24">3.50 2.98 2.22 2.11 2.09 1.80 1.68 1.68 1.66 1.47 1.38 1.37 1.33 1.29 1.27 1.25 1.22 1.21 1.15 1.13 1.11 1.09 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 D:x2-y2 P:y P:y S P:z P:y P:y S P:z P:z P:y P:y P:y P:x S S P:y S P:z P:z P:y S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-7.381 -5.278 -5.593 -5.593 -6.661 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -6.661 -6.661 -5.593 -6.661 -5.593 -5.593 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.00 2.00 0.67 0.67 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 0.67 1.00 0.67 0.67 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">279 281 82 112 40 77 109 279 48 118 84 100 105 77 83 28 16 78 52 88 164 85 29 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">N Cu C-1 C-1 H-1 C-1 C-1 N H-1 C-2 C-1 C-1 C-1 C-1 C-1 H-1 H-1 C-1 H-1 C-1 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">-8.061</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="26">3.37 2.92 2.81 2.68 2.67 2.61 2.54 2.27 2.09 2.07 2.03 1.91 1.90 1.81 1.81 1.61 1.54 1.43 1.37 1.23 1.20 1.19 1.18 1.15 1.08 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 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">210 179 212 129 189 161 139 174 237 209 199 200 188 201 162 190 133 169 156 125 226 146 197 158 191 163</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">-7.964</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">6.81 4.14 4.08 2.56 2.38 1.98 1.96 1.93 1.92 1.58 1.51 1.43 1.40 1.31 1.25 1.23 1.15 1.08 1.07 1.07 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">S S P:x S S P:y P:z P:z P:z P:x P:z P:z P:z S P:z P:z P:x P:y S P:z S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-6.661 -6.661 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -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="22">1.00 1.00 0.67 1.00 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 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">16 26 83 28 42 102 83 228 86 86 279 160 109 40 143 118 85 106 49 226 34 184</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">H-1 H-1 C-1 H-1 H-1 C-1 C-1 C-2 C-1 C-1 N C-2 C-1 H-1 C-2 C-2 C-1 C-1 H-1 C-2 H-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.916</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="31">5.08 4.18 3.69 3.58 3.42 3.21 2.76 2.53 2.47 2.02 1.98 1.90 1.90 1.85 1.77 1.72 1.64 1.63 1.60 1.51 1.41 1.34 1.33 1.26 1.24 1.24 1.23 1.21 1.16 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">P:z P:z P:z P:z S P:z P:z P:z P:z P:z P:z P:z S P:z P:z P:z S 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</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               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 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">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 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">189 222 180 136 16 121 209 154 228 217 225 174 28 130 145 160 26 83 151 141 146 83 120 167 212 117 118 126 137 201 229</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">C-2 C-2 C-2 C-2 H-1 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 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">-7.896</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="18">11.29 9.70 5.04 4.68 4.28 2.97 2.96 2.24 2.12 1.71 1.69 1.51 1.50 1.45 1.32 1.30 1.22 1.10</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 P:y S S P:y P:y P:y P:y P:y P:x S P:y P:y P:y P:x S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -6.661 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -5.593 -5.593 -6.661 -7.381</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.00 0.67 0.67 1.00 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">42 102 106 49 34 101 107 97 98 100 280 17 103 99 108 84 40 280</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">H-1 C-1 C-1 H-1 H-1 C-1 C-1 C-1 C-1 C-1 N H-1 C-1 C-1 C-1 C-1 H-1 N</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">376</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">2.40 2.37 2.20 1.98 1.96 1.94 1.93 1.90 1.84 1.71 1.70 1.68 1.67 1.66 1.66 1.63 1.63 1.62 1.58 1.56 1.45 1.41 1.33 1.27 1.25 1.24 1.21 1.19 1.18 1.08 1.06 1.06 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">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: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="33"
                               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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -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 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 1.00 0.67 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">219 236 238 209 208 189 40 223 159 131 100 152 145 222 133 217 169 203 214 233 157 191 196 235 220 162 280 211 44 163 231 171 167</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">C-2 C-2 C-2 C-2 C-2 C-2 H-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 N 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">-7.807</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="26">2.53 2.33 2.14 2.09 1.91 1.87 1.82 1.73 1.67 1.66 1.58 1.52 1.49 1.47 1.47 1.38 1.38 1.20 1.18 1.17 1.13 1.12 1.06 1.04 1.02 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 P:z S 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 P:z S P:z P:z P:z P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               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 -5.593 -5.593 -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 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 1.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">83 178 17 144 216 224 130 137 84 175 84 184 87 172 207 85 195 148 146 21 88 218 127 226 80 163</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">C-1 C-2 H-1 C-2 C-2 C-2 C-2 C-2 C-1 C-2 C-1 C-2 C-1 C-2 C-2 C-1 C-2 C-2 C-2 H-1 C-1 C-2 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">-7.793</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="23">5.59 4.49 3.15 2.97 2.87 2.33 2.20 2.03 2.02 1.93 1.80 1.64 1.51 1.40 1.37 1.36 1.35 1.32 1.31 1.19 1.15 1.10 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 P:z P:z S S 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:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -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 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 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">40 100 104 48 44 105 140 133 142 198 100 171 96 162 219 233 102 169 280 158 238 98 204</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">H-1 C-1 C-1 H-1 H-1 C-1 C-2 C-2 C-2 C-2 C-1 C-2 C-1 C-2 C-2 C-2 C-1 C-2 N 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">-7.758</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="25">2.58 2.57 2.18 2.08 1.66 1.65 1.61 1.53 1.51 1.49 1.47 1.47 1.44 1.40 1.35 1.30 1.25 1.19 1.17 1.11 1.09 1.09 1.03 1.03 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 S P:z P:z P:z P:z P:z P:z P:z P:z S P:x P:z P:z P:z P:z P:z S P:x 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 -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 -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 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 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">79 84 83 81 172 27 80 175 214 88 86 235 229 227 24 83 147 216 144 137 138 12 79 130 111</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">C-1 C-1 C-1 C-1 C-2 H-1 C-1 C-2 C-2 C-1 C-1 C-2 C-2 C-2 H-1 C-1 C-2 C-2 C-2 C-2 C-2 H-1 C-1 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.749</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="30">4.34 3.28 3.14 2.71 2.53 2.42 2.18 1.92 1.84 1.81 1.76 1.74 1.74 1.73 1.69 1.59 1.50 1.36 1.33 1.26 1.25 1.24 1.23 1.16 1.13 1.12 1.12 1.06 1.05 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 P:x P:z P:z P:z P:z P:z P:z P:z P:x S D:x2-y2 S S 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:z P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               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 -5.278 -6.661 -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 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 2.00 1.00 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</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">17 84 213 227 214 221 163 231 220 87 21 281 20 40 184 279 204 100 200 206 239 198 168 196 232 186 190 142 223 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">H-1 C-1 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-1 H-1 Cu H-1 H-1 C-2 N 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-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.734</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="28">3.72 3.13 2.86 2.81 2.75 2.33 2.11 1.94 1.78 1.72 1.68 1.62 1.61 1.58 1.54 1.54 1.51 1.48 1.42 1.37 1.33 1.30 1.17 1.16 1.13 1.09 1.08 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 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 P:z P:z S P:z P:z P:x S P:z P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -6.661 -5.593 -5.593 -6.661 -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="28">1.00 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 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="28">17 100 84 97 98 102 110 96 204 104 214 279 20 206 105 46 109 227 106 21 220 187 87 43 111 239 138 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">H-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-1 C-2 N H-1 C-2 C-1 H-1 C-1 C-2 C-1 H-1 C-2 C-2 C-1 H-1 C-1 C-2 C-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.642</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="38">3.57 3.46 3.35 3.34 3.15 2.62 2.52 2.49 2.35 2.32 2.14 2.05 2.04 1.76 1.65 1.65 1.62 1.60 1.60 1.54 1.42 1.42 1.41 1.32 1.28 1.24 1.21 1.14 1.14 1.13 1.11 1.07 1.05 1.02 1.01 1.00 1.00 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">212 218 160 164 193 180 176 195 166 210 207 215 192 155 183 191 137 120 131 132 116 163 237 201 124 235 147 216 122 203 219 169 127 189 177 170 184 119</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">-7.537</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="37">3.23 3.21 3.13 3.06 3.03 2.86 2.71 2.67 2.45 2.43 2.08 2.07 2.06 1.86 1.85 1.84 1.77 1.60 1.50 1.44 1.44 1.42 1.34 1.33 1.32 1.31 1.29 1.28 1.23 1.23 1.22 1.10 1.07 1.05 1.03 1.01 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">196 142 165 159 182 188 154 158 211 222 217 157 139 209 153 208 231 149 215 237 181 234 131 228 206 178 204 134 207 176 127 123 193 183 150 174 117</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">-7.493</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="36">3.60 3.45 2.84 2.79 2.72 2.48 2.45 2.26 2.24 2.21 2.13 2.08 2.00 1.97 1.92 1.85 1.75 1.75 1.66 1.61 1.60 1.57 1.54 1.54 1.53 1.51 1.41 1.41 1.27 1.26 1.23 1.20 1.17 1.09 1.05 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">138 185 202 126 135 166 194 150 220 168 133 179 190 123 205 213 219 121 208 170 143 140 151 200 176 225 171 233 157 196 183 161 125 180 187 173</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">-7.395</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="36">2.53 2.24 2.18 2.14 2.08 2.07 2.07 1.82 1.82 1.77 1.74 1.70 1.70 1.65 1.65 1.51 1.48 1.44 1.44 1.39 1.36 1.33 1.33 1.29 1.27 1.27 1.24 1.19 1.17 1.15 1.06 1.05 1.05 1.02 1.02 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:x P:z P:x P:x 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 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="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">165 108 186 61 95 154 89 225 209 210 183 203 222 217 131 230 120 142 169 182 149 123 238 144 175 127 160 90 179 178 135 159 191 228 212 188</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">C-2 C-1 C-2 C-1 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 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-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.381</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="24">4.06 3.64 3.58 3.49 3.35 2.69 1.91 1.82 1.80 1.79 1.70 1.62 1.62 1.53 1.51 1.33 1.30 1.29 1.28 1.19 1.10 1.10 1.07 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:x P:x P:x P:z P:x 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:x 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">89 61 108 230 95 205 147 132 192 116 90 91 64 92 206 213 221 157 146 95 225 96 204 172</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">C-1 C-1 C-1 C-2 C-1 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-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">-7.373</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="20">3.41 3.33 3.29 2.89 2.69 2.64 2.60 2.22 1.96 1.51 1.24 1.22 1.22 1.15 1.14 1.14 1.11 1.06 1.03 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:y P:x P:x P:y P:x P:x P:y P:x D:yz P:y P:y P:y P:z P:x 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 -5.278 -5.593 -5.593 -5.593 -5.593 -5.593 -7.381 -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 2.00 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">74 71 89 108 68 61 95 65 64 281 67 73 75 232 91 280 142 186 65 205</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 Cu C-1 C-1 C-1 C-2 C-1 N 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">-7.361</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="18">5.72 5.59 4.52 4.04 2.26 2.11 2.01 1.96 1.93 1.70 1.33 1.29 1.24 1.23 1.14 1.06 1.04 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 P:y P:y P:y P:z P:y P:y P:z P:y P:x P:z P:z P:x P:y P:y P:z</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 -7.381 -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 1.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">74 71 68 65 75 73 65 69 67 68 80 89 205 186 74 279 81 142</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 C-1 C-1 C-2 C-2 C-1 N C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.275</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="29">5.20 3.60 3.08 2.76 2.24 2.18 2.15 2.10 2.09 2.06 2.04 2.04 1.85 1.75 1.71 1.70 1.70 1.61 1.61 1.54 1.52 1.46 1.33 1.19 1.15 1.14 1.12 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">210 190 168 201 173 212 179 177 126 226 234 188 155 194 191 151 143 197 123 203 198 183 166 139 182 152 187 218 238</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">-7.248</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="16">10.05 9.18 5.28 4.77 3.79 1.98 1.88 1.87 1.67 1.23 1.17 1.09 1.08 1.08 1.07 1.02</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:z P:z D:yz P:z D:xz P:y P:z D:x2-y2 P:y P:z P:y P:x P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-7.381 -7.381 -5.593 -5.278 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593 -7.381 -5.593 -6.661 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.00 1.00 0.67 2.00 0.67 2.00 0.67 0.67 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">280 279 109 281 111 281 100 97 281 68 98 65 279 71 17 74</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">N N C-1 Cu C-1 Cu C-1 C-1 Cu C-1 C-1 C-1 N C-1 H-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.155</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="39">2.77 2.66 2.39 2.37 2.33 2.28 2.24 2.09 2.03 1.99 1.98 1.94 1.91 1.90 1.84 1.81 1.80 1.79 1.77 1.75 1.62 1.62 1.61 1.42 1.42 1.39 1.37 1.31 1.29 1.27 1.25 1.22 1.20 1.20 1.11 1.10 1.06 1.05 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">229 206 223 171 216 119 221 149 122 127 224 153 202 146 121 231 170 195 173 130 151 207 124 152 116 186 198 237 156 128 230 136 132 157 140 143 233 192 162</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">-7.093</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="37">3.83 2.93 2.90 2.89 2.69 2.69 2.63 2.46 2.43 2.34 2.29 2.14 1.88 1.81 1.77 1.72 1.64 1.55 1.52 1.48 1.48 1.41 1.39 1.38 1.31 1.30 1.28 1.21 1.17 1.15 1.14 1.11 1.10 1.05 1.05 1.03 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">200 203 191 238 234 186 118 217 212 178 209 228 239 145 187 144 152 120 232 124 164 160 162 185 137 171 129 140 183 181 117 167 121 125 208 184 221</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">-6.997</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="37">3.52 3.50 3.21 3.03 2.89 2.80 2.76 2.72 2.50 2.45 2.40 2.40 2.39 2.39 2.38 2.37 2.35 2.35 2.29 2.07 2.05 1.85 1.83 1.79 1.70 1.58 1.57 1.55 1.53 1.46 1.35 1.33 1.31 1.30 1.29 1.14 1.03</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">199 235 136 237 211 225 139 238 233 120 196 126 125 145 165 219 123 208 180 148 169 183 150 188 138 230 201 205 141 220 184 166 227 182 142 229 157</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">-6.969</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="35">9.97 4.48 3.87 3.45 1.93 1.83 1.79 1.78 1.76 1.76 1.73 1.73 1.72 1.70 1.63 1.57 1.57 1.48 1.47 1.47 1.44 1.44 1.43 1.38 1.38 1.36 1.32 1.32 1.31 1.28 1.12 1.06 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">175 210 230 178 199 176 193 188 168 155 182 218 231 170 215 202 190 235 214 205 157 187 238 234 209 118 142 135 217 177 173 149 197 221 153</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">-6.916</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="31">4.38 4.16 3.18 2.75 2.62 2.61 2.41 2.37 2.31 2.30 2.12 1.99 1.96 1.94 1.87 1.84 1.77 1.76 1.75 1.73 1.64 1.55 1.45 1.41 1.34 1.31 1.31 1.24 1.18 1.08 1.08</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:x P:x P:x P:z P:z P:x 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">201 139 166 229 219 196 186 180 136 169 208 138 205 211 170 148 235 237 123 126 199 220 62 90 64 165 158 63 238 232 141</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-1 C-1 C-1 C-2 C-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">-6.872</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="28">6.89 6.69 6.49 6.37 2.48 2.47 2.36 1.76 1.71 1.58 1.57 1.51 1.45 1.41 1.39 1.38 1.34 1.29 1.28 1.20 1.19 1.17 1.10 1.08 1.08 1.06 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:y P:y 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 P:z P:z P:z P:z P:x 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="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">72 75 76 73 176 193 216 212 121 173 228 140 225 154 185 159 142 179 233 63 64 215 160 218 151 238 125 194</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">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-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">-6.851</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="16">12.92 12.83 12.56 12.52 1.51 1.49 1.45 1.45 1.39 1.26 1.25 1.25 1.16 1.12 1.07 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 P:y P:z P:x P:z P:x P:x P:x P:z P:z P:z P:z P:y 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">76 75 72 73 216 73 212 75 72 76 215 193 176 218 66 179</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">C-1 C-1 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-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.837</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="23">6.92 6.81 6.63 6.25 2.13 2.13 2.09 2.07 2.00 1.92 1.89 1.82 1.77 1.71 1.61 1.60 1.43 1.31 1.27 1.13 1.07 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">P:x P:x P:x P:x P:x P:z P:z P:x P:z P:z P:z P:z P:x P:z P:z 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="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">94 92 93 91 90 214 190 62 182 200 168 162 64 131 138 63 93 91 166 92 174 189 134</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">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-1 C-2 C-2 C-1 C-1 C-1 C-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">-6.821</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="15">11.94 11.82 11.45 11.24 2.57 2.40 2.00 1.98 1.71 1.66 1.34 1.33 1.28 1.16 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: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</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">92 93 94 91 91 93 182 94 92 168 214 190 188 162 133</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-1 C-1 C-1 C-1 C-1 C-1 C-2 C-1 C-1 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">-6.790</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="14">8.94 8.84 8.84 8.70 4.20 3.97 3.62 3.50 2.98 2.96 2.93 2.77 1.04 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: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</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">67 66 70 69 63 64 62 90 69 70 66 67 205 194</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 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.760</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="16">11.86 11.19 10.71 10.68 2.66 2.65 2.65 2.64 2.00 1.68 1.30 1.24 1.18 1.17 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">P:x P:x P:x P:x P:y P:y P:y P:y 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">63 64 62 90 69 70 66 67 183 165 90 63 62 190 64 138</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-2 C-2 C-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">-6.677</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="29">4.85 3.83 3.57 3.34 3.17 3.09 2.96 2.62 2.60 2.57 2.53 2.52 2.32 1.99 1.87 1.79 1.56 1.52 1.23 1.20 1.19 1.17 1.14 1.08 1.08 1.07 1.06 1.04 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:y P:z P:z P:y P:z P:z P:y 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</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">137 164 70 144 212 67 127 174 66 130 205 69 224 136 172 210 145 215 141 128 123 69 131 170 125 146 126 217 225</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">C-2 C-2 C-1 C-2 C-2 C-1 C-2 C-2 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 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">-6.567</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="30">6.66 4.28 3.85 3.36 3.25 3.02 2.83 2.58 2.43 2.32 2.29 2.24 2.15 2.14 2.10 1.93 1.84 1.67 1.65 1.55 1.55 1.52 1.50 1.43 1.35 1.21 1.17 1.14 1.14 1.06</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">160 228 156 131 189 172 178 152 235 144 134 226 128 233 136 207 159 197 209 176 151 153 222 137 184 205 217 177 145 133</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">-6.555</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="19">8.75 8.35 8.11 6.04 4.08 3.48 3.16 2.44 2.15 1.98 1.98 1.92 1.80 1.76 1.73 1.64 1.43 1.38 1.24</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 D:x2-y2 P:x P:x P:x P:x P:x P:x P:y P:y D:xy P:y P:x P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-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 -5.278 -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 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 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">89 61 96 103 281 62 98 90 97 63 94 80 65 281 68 108 93 77 64</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-1 C-1 C-1 C-1 Cu C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 Cu 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">-6.499</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="35">3.82 3.46 3.20 2.73 2.69 2.55 2.17 2.10 2.09 2.06 2.03 1.86 1.83 1.82 1.62 1.61 1.57 1.56 1.53 1.52 1.49 1.48 1.45 1.39 1.38 1.31 1.29 1.22 1.22 1.17 1.13 1.12 1.12 1.04 1.00</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:y P:y P:z P:y P:z P:z P:y P:x P:z P:y P:x P:z P:z P:z P:z P:y P:x P:z P:z P:y P:z P:z P:z P:z P:y P:y P:z D:xz P:x P:y P:z P:z P:z P:y 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 -5.278 -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 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="35">65 68 117 80 118 189 77 89 121 70 61 222 164 180 127 74 96 120 224 81 131 130 212 159 67 76 136 281 103 72 153 217 68 79 70</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-1 C-1 C-2 C-1 C-2 C-2 C-1 C-1 C-2 C-1 C-1 C-2 C-2 C-2 C-2 C-1 C-1 C-2 C-2 C-1 C-2 C-2 C-2 C-2 C-1 C-1 C-2 Cu C-1 C-1 C-2 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">-6.467</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="27">4.60 4.06 4.04 3.98 3.47 2.99 2.90 2.87 2.62 2.59 2.36 2.15 2.13 2.03 1.84 1.83 1.58 1.48 1.46 1.44 1.27 1.22 1.22 1.21 1.19 1.01 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:y P:z P:y P:z P:z P:y P:z P:y P:z P:z P:y P:z P:z P:z P:y P:z P:z P:z P:z P:y P:z P:y P:z P:z P:y 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">68 189 65 117 180 66 118 80 222 121 77 130 224 120 69 212 217 68 164 81 127 72 126 65 74 159 124</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">C-1 C-2 C-1 C-2 C-2 C-1 C-2 C-1 C-2 C-2 C-1 C-2 C-2 C-2 C-1 C-2 C-2 C-1 C-2 C-1 C-2 C-1 C-2 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">-6.356</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="28">7.61 5.79 4.21 3.79 3.73 3.47 3.27 2.73 2.56 2.38 2.31 2.31 2.29 2.25 2.24 2.20 2.17 2.14 2.08 2.04 1.84 1.65 1.58 1.25 1.19 1.14 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">191 143 223 163 204 214 116 171 203 147 232 183 150 188 184 135 132 186 233 198 236 222 237 141 211 137 149 219</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">-6.335</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="23">7.93 7.79 4.69 3.94 3.74 3.59 3.50 3.39 3.14 2.97 2.89 2.87 2.78 2.74 2.66 2.57 2.53 1.98 1.72 1.72 1.58 1.51 1.07</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">135 211 213 147 208 157 143 190 187 116 158 139 185 220 165 192 133 239 161 196 227 191 221</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">-6.274</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="12">16.95 16.34 12.32 12.18 4.04 3.65 3.02 3.01 1.31 1.26 1.24 1.20</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 D:xy D:z2 D:xz P:z</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 -5.278 -5.278 -5.278 -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 2.00 2.00 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">78 82 81 79 82 78 79 81 281 281 281 88</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 Cu Cu Cu C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.254</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="34">4.70 3.77 3.17 3.03 2.97 2.93 2.84 2.56 2.51 2.03 2.01 1.91 1.88 1.73 1.55 1.55 1.54 1.54 1.52 1.51 1.42 1.34 1.30 1.28 1.28 1.27 1.24 1.20 1.13 1.11 1.10 1.08 1.06 1.04</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 D:xz 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 -5.278 -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 2.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">167 154 122 219 119 175 216 145 130 127 141 173 148 120 228 233 201 129 155 210 225 218 128 238 152 121 159 281 176 117 156 197 229 215</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 Cu 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">-6.219</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="13">16.32 15.85 12.30 12.25 7.28 6.37 2.08 1.70 1.60 1.27 1.23 1.21 1.19</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:x P:x P:x D:z2 D:xz D:xy D:x2-y2 D:yz P:z P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -5.593 -5.593 -5.593 -5.278 -5.278 -5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 0.67 0.67 0.67 2.00 2.00 2.00 2.00 2.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">101 99 98 97 281 281 281 281 281 101 107 99 110</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 C-1 C-1 C-1 Cu Cu Cu Cu 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">-6.184</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="15">18.30 16.42 5.96 5.78 5.52 4.91 4.47 4.38 3.95 3.09 2.89 1.71 1.67 1.35 1.28</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">D:z2 D:xz P:x D:yz P:x P:z D:xy P:x P:x D:x2-y2 P:z P:z P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.278 -5.278 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -5.593 -5.278 -5.593 -7.381 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 0.67 2.00 0.67 0.67 2.00 0.67 0.67 2.00 0.67 1.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">281 281 99 281 101 110 281 97 98 281 111 279 78 79 114</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">Cu Cu C-1 Cu C-1 C-1 Cu C-1 C-1 Cu 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">-6.067</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="25">6.33 4.89 4.86 4.38 3.96 3.85 3.78 3.51 3.04 2.85 2.79 2.18 2.14 2.10 1.87 1.67 1.45 1.44 1.42 1.27 1.19 1.18 1.15 1.14 1.11</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">179 237 197 194 234 193 229 166 177 140 235 227 178 160 196 231 232 226 172 155 204 141 207 173 184</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">-5.978</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="14">23.56 22.47 12.54 3.33 3.05 2.53 1.96 1.80 1.66 1.35 1.28 1.24 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 2 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">D:z2 D:xz D:xy P:y P:y S P:y P:y P:y P:y D:x2-y2 P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-5.278 -5.278 -5.278 -5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 2.00 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">281 281 281 71 74 281 80 68 82 65 281 77 76 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">Cu Cu Cu C-1 C-1 Cu C-1 C-1 C-1 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">-5.934</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="21">25.86 13.02 5.52 4.01 3.84 3.52 2.49 1.97 1.88 1.82 1.66 1.38 1.27 1.27 1.24 1.24 1.23 1.15 1.12 1.10 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:xy D:z2 D:xz P:x P:x P:x P:x P:x S P:x P:x P:x P:y P:x P:y P:x P:x P:x P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">281 281 281 95 108 96 89 103 281 101 61 99 71 92 114 91 62 63 94 74 93</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Cu Cu Cu C-1 C-1 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">-5.902</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="9">67.37 5.34 3.62 3.40 3.28 2.42 2.06 1.46 1.40</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">D:yz D:x2-y2 P:z D:xz P:z D:z2 P:z D:xy P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-5.278 -5.278 -5.593 -5.278 -5.593 -5.278 -7.381 -5.278 -7.381</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">2.00 2.00 0.67 2.00 0.67 2.00 1.00 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">281 281 109 281 111 281 280 281 279</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">Cu Cu C-1 Cu C-1 Cu N Cu N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.889</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="39">3.71 3.18 2.88 2.87 2.71 2.71 2.58 2.46 2.30 2.29 2.17 2.02 1.84 1.83 1.79 1.78 1.74 1.71 1.66 1.61 1.61 1.58 1.53 1.47 1.46 1.39 1.36 1.36 1.35 1.28 1.24 1.24 1.23 1.21 1.21 1.20 1.10 1.08 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">146 155 129 233 228 222 193 218 174 151 176 224 215 125 170 153 209 219 164 237 226 118 172 136 204 179 227 134 198 148 213 131 223 169 208 205 123 140 119</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">-5.804</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">27.22 15.20 10.43 3.76 2.90 2.85 2.42 1.50 1.49 1.40 1.40 1.34 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 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">D:xy D:x2-y2 D:z2 P:x P:x P:x P:x D:yz P:x P:x P:x P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.278 -5.278 -5.278 -5.593 -5.593 -5.593 -5.593 -5.278 -5.593 -7.381 -5.593 -5.593 -0.001 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 2.00 0.67 0.67 0.67 0.67 2.00 0.67 1.00 0.67 0.67 0.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">281 281 281 96 95 103 108 281 99 280 89 101 281 92 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">Cu Cu Cu C-1 C-1 C-1 C-1 Cu C-1 N C-1 C-1 Cu C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.624</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="25">12.60 6.20 5.62 5.40 4.64 4.59 3.76 3.48 2.23 2.16 2.11 2.03 1.65 1.65 1.56 1.55 1.50 1.41 1.39 1.30 1.27 1.18 1.15 1.14 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 2 1 1 1 1 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">D:xz P:y D:xy P:y P:x S P:x P:y D:z2 P:y P:x P:y P:y P:z P:y P:y P:y P:x P:y P:y P:x P:x P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-5.278 -5.593 -5.278 -5.593 -5.593 -4.834 -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 -7.381 -5.593 -5.593 -5.593 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 0.67 2.00 0.67 0.67 1.00 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 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">281 80 281 77 96 281 103 71 281 74 95 79 75 80 81 78 73 108 82 279 97 98 101 99 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Cu C-1 Cu 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 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">-5.533</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="31">4.59 4.48 4.40 3.95 3.72 3.66 2.79 2.75 2.56 2.26 2.00 1.97 1.84 1.80 1.77 1.65 1.59 1.57 1.48 1.47 1.42 1.35 1.28 1.27 1.23 1.21 1.16 1.06 1.04 1.03 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">150 239 161 206 232 221 223 208 202 196 132 192 185 195 236 182 146 186 213 168 204 191 184 169 211 235 129 229 198 187 143</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">-5.061</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="34">4.60 3.93 3.31 3.27 2.91 2.78 2.60 2.37 2.33 2.25 2.16 2.12 2.04 1.92 1.79 1.73 1.73 1.72 1.66 1.63 1.61 1.59 1.52 1.49 1.47 1.45 1.38 1.38 1.30 1.26 1.26 1.25 1.25 1.09</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">146 158 209 218 150 237 227 163 149 141 177 239 156 170 140 181 193 126 122 179 219 152 137 128 160 173 119 123 129 189 226 238 131 124</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">-4.870</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="13">26.62 17.57 16.61 4.52 4.26 2.89 2.14 1.46 1.32 1.32 1.22 1.12 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 1 1 2 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:z P:z P:z D:z2 D:xz P:x P:x P:z P:x D:yz P:z 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 -5.593 -7.381 -0.001 -7.381 -5.278 -5.593 -5.593 -7.381</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 1.00 1.00 2.00 2.00 0.67 1.00 0.00 1.00 2.00 0.67 0.67 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">110 280 279 281 281 110 279 281 280 281 111 110 280</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 N N Cu Cu C-1 N Cu N Cu C-1 C-1 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-4.823</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="24">8.14 7.40 6.23 5.96 5.31 3.95 3.77 3.31 2.45 1.71 1.69 1.68 1.64 1.60 1.56 1.37 1.33 1.29 1.28 1.21 1.09 1.05 1.01 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:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">198 163 227 158 161 239 232 150 195 196 138 165 146 202 142 209 183 218 226 132 143 205 192 236</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">-4.437</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="18">31.44 8.66 6.03 4.29 3.60 2.81 2.75 2.33 2.29 2.25 2.07 2.05 1.98 1.90 1.60 1.43 1.26 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">D:x2-y2 P:y P:y P:x P:y D:yz P:x S P:y D:xz P:x P:x D:xy S P:y P:y S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-5.278 -7.381 -0.001 -7.381 -5.593 -5.278 -5.593 -18.911 -5.593 -5.278 -5.593 -5.593 -5.278 -4.834 -5.593 -5.593 -18.911 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">2.00 1.00 0.00 1.00 0.67 2.00 0.67 2.00 0.67 2.00 0.67 0.67 2.00 1.00 0.67 0.67 2.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">281 279 281 280 114 281 103 279 77 281 97 98 281 281 81 79 280 112</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Cu N Cu N C-1 Cu C-1 N C-1 Cu C-1 C-1 Cu 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">-4.417</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="23">8.81 7.39 6.30 5.93 5.54 3.84 3.39 3.02 2.62 2.13 1.90 1.85 1.74 1.70 1.52 1.46 1.38 1.25 1.23 1.10 1.09 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:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">198 163 227 161 158 232 239 195 150 138 165 196 142 202 226 183 146 213 209 218 205 143 236</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">-4.176</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="39">4.74 3.83 3.50 3.50 3.41 2.74 2.58 2.33 2.24 2.18 2.12 2.12 2.06 1.96 1.87 1.83 1.80 1.78 1.78 1.76 1.71 1.59 1.58 1.54 1.53 1.51 1.47 1.42 1.42 1.33 1.33 1.22 1.21 1.21 1.20 1.15 1.08 1.08 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">146 209 237 158 218 227 149 141 126 170 122 150 177 181 163 189 128 124 140 156 152 173 193 179 137 160 219 238 117 225 239 164 226 131 153 123 148 119 232</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">-3.669</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="31">4.94 4.81 4.74 4.65 3.77 3.74 2.32 2.26 2.22 2.18 2.17 2.17 2.16 2.13 2.05 1.95 1.87 1.78 1.78 1.66 1.65 1.64 1.49 1.38 1.22 1.21 1.18 1.16 1.12 1.08 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">150 239 206 221 161 232 236 202 195 196 223 187 184 208 186 192 132 158 185 182 168 163 169 146 213 211 135 191 204 143 156</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">-3.346</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="39">4.22 3.87 3.33 2.93 2.62 2.57 2.30 2.28 2.26 2.25 2.24 2.19 2.16 2.14 2.09 2.08 1.95 1.90 1.79 1.77 1.76 1.75 1.71 1.69 1.68 1.63 1.55 1.52 1.52 1.50 1.34 1.21 1.11 1.10 1.06 1.06 1.03 1.01 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">237 146 129 172 151 228 136 118 218 123 224 209 155 222 233 153 174 148 170 219 125 234 221 176 119 215 169 204 140 232 227 239 167 226 131 206 134 205 213</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">-3.263</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="26">5.85 5.17 4.77 4.69 4.56 3.75 3.23 2.54 2.52 2.43 2.19 2.12 2.05 1.91 1.78 1.72 1.57 1.56 1.39 1.36 1.34 1.30 1.21 1.21 1.19 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">179 193 166 237 177 197 234 160 194 155 235 141 229 178 226 174 232 173 128 122 196 119 140 207 164 202</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">-3.083</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="36">7.03 4.86 2.91 2.83 2.63 2.48 2.39 2.20 2.19 2.14 2.03 1.94 1.91 1.90 1.77 1.75 1.72 1.60 1.50 1.42 1.41 1.40 1.40 1.36 1.35 1.34 1.22 1.22 1.19 1.18 1.16 1.15 1.13 1.11 1.09 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:z P:z P:z P:z P:z P:z P:z 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">167 154 122 173 119 145 238 216 148 120 219 171 130 141 175 236 159 228 128 156 172 129 155 214 142 234 176 197 127 207 210 182 181 235 117 149</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">-2.910</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="31">4.63 4.58 4.57 4.17 3.67 3.41 3.33 3.26 3.24 2.99 2.85 2.81 2.79 2.70 2.49 2.48 2.47 2.39 2.30 2.16 1.62 1.56 1.49 1.42 1.40 1.29 1.27 1.12 1.05 1.02 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 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">139 201 185 186 229 140 220 171 116 147 211 143 135 203 157 197 191 194 170 179 200 133 174 137 214 144 199 228 193 141 165</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">-2.868</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="43">4.34 4.33 3.22 3.08 2.69 2.62 2.22 2.20 2.19 2.11 2.11 2.06 1.81 1.80 1.60 1.57 1.47 1.46 1.45 1.45 1.38 1.36 1.34 1.30 1.29 1.27 1.26 1.25 1.23 1.22 1.21 1.19 1.19 1.15 1.10 1.10 1.09 1.06 1.06 1.05 1.03 1.01 1.00</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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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="43"
                               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</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="43">0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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="43">213 204 208 223 184 187 236 202 153 196 127 233 117 195 148 211 188 152 220 133 191 192 132 136 190 139 239 171 230 227 219 232 214 150 198 158 161 141 146 237 121 205 216</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">-2.810</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="23">6.69 6.03 6.01 5.46 5.08 4.74 3.83 3.76 3.60 2.58 2.19 2.14 1.91 1.73 1.70 1.67 1.55 1.53 1.48 1.36 1.27 1.25 1.23</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">137 136 145 178 144 151 228 160 131 152 159 156 149 123 127 220 235 174 133 189 180 154 211</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">-2.764</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="29">9.15 6.81 5.82 5.55 3.99 3.91 3.31 3.09 2.74 2.70 2.64 2.42 2.07 2.03 2.01 2.01 1.85 1.76 1.62 1.61 1.38 1.35 1.31 1.25 1.11 1.10 1.08 1.07 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:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">164 125 127 120 128 121 118 131 144 153 222 205 117 172 159 180 226 230 124 160 155 177 189 162 175 235 129 137 138</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">-2.739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="30">6.56 5.27 4.89 3.66 3.03 2.94 2.93 2.74 2.51 2.37 2.36 2.21 2.00 1.87 1.83 1.81 1.65 1.60 1.56 1.53 1.46 1.40 1.40 1.39 1.37 1.34 1.14 1.09 1.05 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">124 130 159 121 117 222 123 205 225 154 152 224 238 129 118 174 173 175 151 148 166 167 230 149 201 144 131 226 177 122</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">-2.685</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="34">5.09 4.89 4.07 3.58 3.35 3.27 2.98 2.54 2.46 2.33 2.19 2.18 2.10 2.09 2.08 2.05 1.95 1.94 1.71 1.53 1.50 1.41 1.37 1.28 1.28 1.22 1.19 1.18 1.14 1.11 1.05 1.02 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">126 180 120 117 173 224 166 215 172 207 212 189 118 160 176 133 237 235 201 130 168 162 153 210 184 154 220 222 219 145 151 193 239 226</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">-2.578</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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">4.81 3.50 3.49 3.41 3.09 2.89 2.84 2.38 2.37 2.17 2.12 2.09 2.07 2.02 1.99 1.96 1.94 1.89 1.86 1.79 1.78 1.69 1.61 1.57 1.57 1.51 1.43 1.41 1.26 1.24 1.14 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 1 1 1 1 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">189 134 233 222 174 142 217 170 209 188 204 216 183 149 154 210 191 225 169 137 212 130 238 143 194 159 131 199 163 153 232 172</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">-2.472</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="29">6.32 5.09 4.75 4.39 4.28 3.99 3.74 3.42 2.65 2.57 2.54 2.16 1.96 1.92 1.92 1.84 1.63 1.48 1.47 1.46 1.32 1.31 1.23 1.20 1.16 1.07 1.05 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:z P:z P:z P:z P:z P:z P:z 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">190 182 168 214 135 188 179 230 193 194 143 199 218 215 231 157 133 161 166 176 200 149 187 174 234 209 238 156 197</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">-2.444</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="30">3.37 3.12 3.02 2.99 2.72 2.36 2.10 2.07 1.98 1.91 1.89 1.78 1.75 1.74 1.73 1.51 1.47 1.43 1.40 1.38 1.33 1.31 1.27 1.22 1.13 1.07 1.06 1.06 1.05 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 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:y 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:y P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y</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">138 165 142 183 200 199 74 184 71 212 145 187 235 224 228 164 156 125 203 68 128 162 130 152 157 146 213 231 160 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">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-1 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">-2.431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="27">5.45 5.23 4.25 3.95 3.71 3.06 2.56 1.93 1.87 1.81 1.78 1.65 1.65 1.52 1.45 1.44 1.41 1.38 1.38 1.33 1.20 1.19 1.16 1.12 1.09 1.05 1.03</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:x P:x P:y P:y P:x P:x P:x P:y P:x P:x P:x P:x P:y P:x P:x P:x P:y P:z P:x P:y P:z P:y P:y P:y 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">108 95 89 71 74 61 96 62 68 63 94 99 93 80 101 103 92 65 212 91 76 217 72 75 73 130 225</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 C-1 C-1 C-1 C-1 C-1 C-2 C-1 C-1 C-2 C-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">-2.378</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="27">6.05 5.81 5.70 5.53 4.95 3.68 3.36 2.61 2.20 2.18 2.17 1.99 1.96 1.95 1.91 1.81 1.62 1.52 1.45 1.44 1.42 1.39 1.37 1.36 1.24 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">P:x P:y P:y P:x P:x P:x P:y P:y P:x P:x P:x P:y P:x P:x P:y P:y P:x P:y P:y P:y P:x P:y P:x P:y P:x P:z P:y</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">108 74 71 95 89 61 68 65 96 62 63 72 93 94 76 80 99 75 66 70 92 78 101 73 91 68 82</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 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">-2.335</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</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="38">6.87 4.61 4.10 3.09 3.08 2.90 2.89 2.87 2.85 2.65 2.56 1.88 1.81 1.71 1.71 1.66 1.60 1.58 1.56 1.50 1.49 1.42 1.34 1.33 1.32 1.30 1.10 1.08 1.08 1.08 1.08 1.07 1.06 1.06 1.06 1.04 1.03 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">175 216 210 170 121 119 215 139 176 136 218 201 155 202 135 221 212 190 193 122 178 233 208 211 219 225 158 152 148 131 169 194 173 165 186 180 228 118</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">-2.294</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="40">4.25 3.18 2.89 2.72 2.69 2.67 2.47 2.23 2.10 2.08 2.08 1.99 1.97 1.90 1.90 1.84 1.81 1.80 1.77 1.77 1.76 1.72 1.72 1.70 1.67 1.63 1.59 1.56 1.50 1.43 1.40 1.38 1.25 1.20 1.19 1.13 1.11 1.11 1.07 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:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">229 143 140 206 116 167 185 152 176 219 201 124 191 126 205 163 211 223 181 180 235 150 193 166 129 236 184 139 144 132 203 189 231 123 121 230 118 210 134 212</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">-2.198</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="41">4.01 3.43 3.31 3.26 3.16 3.06 2.85 2.55 2.50 2.39 2.11 2.04 1.99 1.99 1.96 1.89 1.86 1.85 1.84 1.78 1.71 1.60 1.59 1.58 1.39 1.39 1.36 1.26 1.25 1.21 1.19 1.18 1.17 1.16 1.15 1.10 1.06 1.04 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">208 221 233 227 188 165 238 182 119 211 202 183 122 230 216 173 133 151 206 198 229 220 196 224 146 139 171 180 223 184 178 150 205 162 219 128 156 195 134 136 148</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">-2.096</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="34">4.83 3.58 3.57 3.44 3.22 3.19 2.95 2.61 2.25 2.15 2.04 2.01 1.97 1.89 1.86 1.71 1.69 1.51 1.48 1.41 1.37 1.36 1.33 1.33 1.31 1.29 1.26 1.26 1.23 1.19 1.13 1.11 1.07 1.05</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">225 217 120 123 125 169 209 201 154 183 178 233 186 165 149 157 230 228 144 184 187 126 181 238 212 141 134 236 196 160 118 203 182 139</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">-2.002</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="33">6.54 4.80 4.49 3.61 3.30 3.22 3.12 2.72 2.62 2.55 2.34 2.30 2.29 1.96 1.95 1.94 1.93 1.87 1.73 1.60 1.57 1.43 1.42 1.38 1.31 1.27 1.26 1.24 1.22 1.22 1.17 1.09 1.07</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">168 235 190 191 183 239 232 238 196 186 138 223 234 210 198 177 203 201 187 197 155 133 194 166 213 172 226 165 215 221 179 218 173</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">-1.962</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="39">4.58 3.32 3.10 2.87 2.81 2.72 2.70 2.60 2.48 2.48 2.38 2.12 2.10 2.07 2.02 1.96 1.88 1.85 1.84 1.81 1.77 1.73 1.72 1.55 1.53 1.47 1.47 1.43 1.39 1.35 1.30 1.22 1.17 1.15 1.08 1.07 1.05 1.05 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">205 230 232 206 116 231 223 132 171 186 221 127 134 172 192 224 175 139 143 142 181 226 161 146 216 138 129 130 213 155 197 162 119 208 147 122 188 177 204</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">-1.878</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="27">6.94 5.62 5.02 4.73 4.61 4.06 3.75 3.66 3.66 3.40 3.33 3.06 2.85 2.80 2.57 2.47 2.34 2.06 1.98 1.49 1.46 1.45 1.44 1.35 1.29 1.08 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 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">204 182 150 163 213 165 158 208 206 214 171 133 198 183 200 187 188 168 221 147 239 211 184 186 157 232 234</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">-1.830</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="13">21.57 19.54 12.90 11.94 2.69 2.41 2.29 2.00 1.97 1.59 1.49 1.07 -1.01</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">P:z P:z P:z P:z P:x S S S S P:x P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-5.593 -5.593 -7.381 -7.381 -5.593 -6.661 -6.661 -6.661 -6.661 -7.381 -5.593 -5.593 11.972</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">111 109 279 280 109 52 55 56 51 279 111 81 111</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">C-1 C-1 N N C-1 H-1 H-1 H-1 H-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">-1.815</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">6.58 4.96 4.59 3.69 3.38 3.01 2.97 2.80 2.70 2.65 2.55 2.04 1.90 1.85 1.81 1.62 1.50 1.44 1.43 1.40 1.40 1.28 1.23 1.13 1.11 1.11 1.11 1.10 1.08 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:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">185 140 220 161 202 170 151 194 179 138 135 126 219 158 162 191 121 174 230 187 239 180 225 221 154 143 123 173 206 147</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">-1.722</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="16">17.65 17.32 17.10 15.46 2.21 1.94 1.91 1.75 1.72 1.61 1.57 1.48 1.20 1.13 1.09 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:x P:x P:x S P:x P:z P:z P:z P:z P:z P:y 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 -6.661 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 10.843 -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 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">75 76 72 73 75 72 73 58 76 73 72 114 76 75 13 278</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">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 H-1 N</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.662</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="14">9.44 9.23 8.60 8.32 5.34 5.16 4.91 4.70 2.40 2.21 2.10 1.84 1.54 1.44</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:z P:z P:z P:z P:z P:z</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">92 94 91 93 64 90 63 62 93 91 94 92 142 196</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 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.646</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="22">8.92 8.54 7.87 7.66 3.05 2.24 2.02 1.94 1.90 1.88 1.73 1.70 1.58 1.57 1.48 1.46 1.44 1.28 1.17 1.16 1.13 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:x P:x P:x P:x P:z P:z P:z P:x P:x P:z P:z P:z P:x P:z P:z P:x P:z 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 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -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">94 92 93 91 142 196 91 62 90 139 93 92 63 94 237 64 227 231 186 194 213 159</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">C-1 C-1 C-1 C-1 C-2 C-2 C-1 C-1 C-1 C-2 C-1 C-1 C-1 C-1 C-2 C-1 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">-1.583</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="12">12.69 11.61 10.56 10.48 4.23 4.08 4.01 3.89 3.86 3.52 2.99 2.97</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:x P:x P:x P:x</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">67 70 66 69 70 67 69 66 64 63 62 90</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">-1.576</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="19">10.98 9.92 9.19 9.14 4.98 4.55 4.33 4.24 1.81 1.71 1.58 1.58 1.27 1.12 1.11 1.07 1.07 1.06 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:y P:y 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="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">64 63 62 90 67 70 66 69 70 69 67 66 63 62 64 142 190 90 135</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-2 C-2 C-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.483</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="19">8.37 6.38 5.81 5.33 4.98 3.99 3.85 3.58 1.84 1.64 1.34 1.27 1.25 1.24 1.12 1.11 1.10 1.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 2 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:x P:z P:y P:y S P:z P:x P:y P:y P:y P:z P:y P:y P:y P:z P:z P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-5.593 -5.593 -7.381 -5.593 -5.593 -6.661 -0.001 -7.381 -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 1.00 0.67 0.67 1.00 0.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">114 114 278 82 79 60 281 278 81 75 76 82 65 68 78 79 195 97 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-1 C-1 N C-1 C-1 H-1 Cu N 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">-1.462</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="35">3.48 3.47 2.97 2.75 2.26 2.09 2.08 2.06 1.88 1.83 1.82 1.82 1.81 1.75 1.72 1.72 1.70 1.46 1.39 1.37 1.35 1.34 1.33 1.32 1.31 1.26 1.23 1.22 1.21 1.20 1.18 1.15 1.14 1.10 1.07</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 2 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:x P:z P:z 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:z P:z P:z P:z S 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="35"
                               units="nonsi:electronvolt">-5.593 -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 -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 -0.001 -7.381 -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 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 0.67 0.67 0.00 1.00 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">195 160 207 114 192 155 114 235 278 143 116 79 176 82 147 138 132 162 198 204 129 177 215 218 191 164 60 193 170 281 278 188 134 183 163</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">C-2 C-2 C-2 C-1 C-2 C-2 C-1 C-2 N 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 C-2 H-1 C-2 C-2 Cu N 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">-1.417</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="23">7.68 7.38 6.44 6.32 5.90 5.83 3.47 3.29 2.79 2.61 2.60 2.08 1.70 1.63 1.49 1.45 1.22 1.19 1.14 1.11 1.10 1.04 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 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">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:y P:x P:y P:z P:x P:z P:y P:y P:x 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 -0.001 -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 0.00 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">61 89 99 103 96 98 65 68 77 90 80 62 91 78 64 81 281 63 65 73 69 114 68</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 C-1 C-1 C-1 C-1 C-1 C-1 C-1 C-1 Cu 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">-1.394</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="29">5.31 4.62 4.42 3.84 3.78 3.56 3.52 3.23 3.00 2.63 2.57 2.20 2.10 1.94 1.87 1.81 1.72 1.51 1.43 1.37 1.37 1.30 1.28 1.24 1.20 1.14 1.11 1.09 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">137 216 144 218 210 175 215 212 193 149 148 178 176 130 164 166 127 173 136 117 180 224 222 154 167 211 118 229 171</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">-1.354</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="19">12.65 11.32 6.81 4.88 4.51 3.31 3.29 3.29 2.98 1.77 1.71 1.63 1.59 1.41 1.40 1.23 1.23 1.19 1.17</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:y P:y P:y P:y P:y P:z P:z P:x S P:y P:x P:y P:z P:y P:y 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 -7.381 -5.593 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -7.381 -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 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">78 81 79 82 114 278 81 78 114 60 65 278 68 278 73 77 82 114 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">C-1 C-1 C-1 C-1 C-1 N C-1 C-1 C-1 H-1 C-1 N 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">-1.318</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="14">20.99 20.52 11.71 8.88 2.21 2.08 1.94 1.75 1.68 1.60 -1.34 1.31 1.19 -1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x P:x P:x P:x P:x P:x P:z P:x P:x P:x P:x P:z 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 11.972 -5.593 10.843 11.972</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 0.00 0.67 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">101 97 98 99 61 89 101 96 92 103 97 97 41 101</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 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.296</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="26">5.09 4.25 4.19 3.96 3.84 3.56 3.32 3.29 3.26 3.20 2.77 2.63 2.60 2.16 2.13 2.10 1.97 1.83 1.52 1.46 1.46 1.41 1.24 1.22 1.17 1.12</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 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:x P:y P:y P:y P:x P:x P:z P:x P:y P:x P:y P:z P:y P:x P:x P:x S P:y P:y P:z P:y P:z P:z P:z 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 -5.593 -7.381 -5.593 -7.381 -5.593 -5.593 -6.661 -5.593 -7.381 -5.593 -5.593 -5.593 -5.593 -0.001 -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 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">99 65 82 68 114 98 114 61 80 89 77 278 79 278 96 103 60 114 278 65 69 82 68 281 66 73</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 N C-1 N C-1 C-1 H-1 C-1 N C-1 C-1 C-1 C-1 Cu C-1 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.220</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="40">3.65 3.55 3.42 3.34 3.33 3.20 2.87 2.42 2.27 1.98 1.96 1.93 1.92 1.86 1.84 1.82 1.72 1.71 1.70 1.57 1.55 1.52 1.51 1.47 1.47 1.41 1.34 1.34 1.18 1.16 1.15 1.15 1.13 1.12 1.11 1.11 1.08 1.06 1.01 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">225 228 121 180 154 136 167 153 202 233 135 137 220 229 126 117 118 160 222 196 201 130 171 150 203 139 143 191 199 219 151 145 138 187 178 205 238 208 120 217</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">-1.120</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="36">3.67 3.66 3.46 3.45 3.42 2.78 2.64 2.61 2.59 2.55 2.52 2.44 2.38 2.22 2.10 1.97 1.92 1.81 1.66 1.62 1.58 1.53 1.53 1.45 1.41 1.39 1.37 1.30 1.27 1.25 1.22 1.13 1.09 1.08 1.06 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">217 145 131 169 209 141 159 189 231 146 219 222 152 233 148 196 211 238 164 190 236 201 212 229 215 117 235 128 136 188 171 118 158 223 214 175</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">-1.079</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="15">30.88 23.38 6.93 6.30 5.76 3.78 2.91 2.08 -1.62 1.45 -1.43 -1.37 -1.36 1.31 1.30</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 2 2 1 2 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:y P:y S P:z S P:z P:y S P:y D:x2-y2 P:y S S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-5.593 -7.381 -6.661 -5.593 -6.661 -7.381 -5.593 -4.834 15.778 -5.278 11.972 10.544 10.544 -5.593 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.00 2.00 0.00 0.00 0.00 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">114 278 58 114 59 278 79 281 278 281 114 58 59 82 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">C-1 N H-1 C-1 H-1 N C-1 Cu N Cu 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">-0.937</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="35">4.07 4.07 4.05 4.01 2.93 2.90 2.89 2.63 2.46 2.36 2.30 2.25 2.15 2.14 2.07 1.94 1.88 1.87 1.87 1.85 1.84 1.83 1.76 1.71 1.69 1.58 1.37 1.36 1.24 1.17 1.09 1.07 1.04 1.03 1.03</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">197 164 156 162 134 129 205 146 173 226 118 200 191 122 228 212 181 230 174 180 192 163 143 183 188 128 184 196 148 138 160 194 219 161 206</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">-0.880</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="36">4.21 3.88 3.64 3.50 3.38 2.98 2.96 2.93 2.61 2.55 2.37 2.11 2.08 2.04 1.89 1.78 1.76 1.74 1.68 1.65 1.62 1.60 1.58 1.57 1.48 1.39 1.37 1.33 1.30 1.19 1.15 1.15 1.10 1.07 1.02 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">237 210 222 231 189 211 212 236 125 216 175 158 149 179 214 219 209 224 207 199 161 190 172 201 153 152 132 130 165 232 174 124 193 169 208 144</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">-0.795</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="37">3.92 3.72 3.59 3.41 3.37 3.05 2.61 2.61 2.54 2.52 2.29 2.27 2.21 2.05 1.91 1.87 1.86 1.73 1.65 1.61 1.57 1.56 1.47 1.37 1.35 1.34 1.33 1.32 1.24 1.22 1.21 1.19 1.11 1.10 1.09 1.09 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">120 117 121 140 152 118 203 135 159 157 123 130 164 225 222 143 180 187 223 131 233 144 208 191 139 194 150 166 133 197 185 179 221 160 186 226 142</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">-0.610</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="35">4.15 3.77 3.35 3.32 3.27 3.20 3.15 3.11 2.94 2.86 2.29 2.25 2.18 2.15 2.10 2.02 1.92 1.92 1.91 1.84 1.69 1.62 1.58 1.50 1.40 1.36 1.22 1.19 1.18 1.12 1.12 1.09 1.04 1.01 1.00</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">145 153 154 137 228 125 136 212 189 131 124 117 199 144 130 222 140 216 135 194 177 218 224 164 139 127 121 176 166 178 209 165 160 132 221</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">-0.534</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="35">6.23 5.85 5.19 4.94 4.77 3.29 3.10 2.82 2.68 2.62 2.53 2.46 2.38 2.28 2.05 1.89 1.41 1.39 1.33 1.23 1.22 1.20 1.20 1.17 1.17 1.16 1.14 1.12 1.11 1.09 1.07 1.06 1.04 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 2 1 1 1 1 1 1 1 1 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="35">P:y P:y S P:x P:x P:y P:x P:x P:y P:x P:y P:x P:y S P:x P:y P:y P:x P:y P:y P:x P:z P:x P:z P:y P:x P:z P:x P:y P:y P:x P:y P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-5.593 -5.593 -4.834 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 -5.593 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 -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 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 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 0.67 0.67 0.67 0.67 0.67 0.67 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">71 74 281 95 108 77 103 96 80 89 68 61 65 281 97 81 76 98 72 79 93 65 90 95 75 64 77 94 67 73 92 69 80 108 74</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">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 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</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.449</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">3.74 3.53 3.39 2.79 2.60 2.48 2.42 2.34 2.32 2.31 1.96 1.96 1.94 1.94 1.87 1.79 1.68 1.64 1.55 1.49 1.44 1.43 1.37 1.36 1.35 1.33 1.32 1.30 1.13 1.12 1.11 1.10 1.06 1.05</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">200 155 191 167 161 177 156 122 127 128 133 178 195 219 166 163 223 218 192 160 118 193 210 120 116 236 207 134 139 188 235 215 183 234</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">-0.409</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="26">5.32 5.15 4.99 4.69 4.61 4.30 4.24 3.85 2.24 2.07 2.04 1.61 1.58 1.45 1.44 1.44 1.42 1.41 1.23 1.23 1.21 1.14 1.13 1.10 1.09 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:x P:x P:y P:x P:y P:y P:y P:x P:x P:x P:x P:y P:x P:x P:y P:y P:y P:y P:z P:z P:z P:y P:x P:z 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 -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">103 95 96 71 108 77 74 80 89 97 61 98 68 93 94 76 65 79 81 95 77 108 72 90 80 64</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 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">-0.309</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="32">5.14 4.57 4.38 4.28 3.97 3.61 3.32 3.26 3.19 2.96 2.85 2.80 2.43 2.38 2.35 2.33 2.23 2.10 2.01 1.92 1.40 1.32 1.32 1.22 1.21 1.20 1.19 1.17 1.13 1.09 1.09 1.09</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">146 172 119 217 210 215 136 129 193 233 209 181 174 149 117 175 159 141 170 120 189 167 128 151 134 211 122 235 199 192 137 179</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">-0.249</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="18">19.82 16.85 4.19 -3.94 3.64 2.10 2.10 2.03 1.87 1.85 1.75 -1.40 1.19 1.18 1.12 1.07 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">3 2 1 2 1 1 2 2 2 1 1 2 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S P:x P:y S S P:x S S P:x S S S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">1.324 -4.834 -6.661 12.567 -6.661 -5.593 -0.001 10.544 10.544 -5.593 -14.091 18.492 -5.593 -14.091 -6.661 -18.911 -6.661 -0.001</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.00 1.00 1.00 0.00 1.00 0.67 0.00 0.00 0.00 0.67 2.00 0.00 0.67 2.00 1.00 2.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">281 281 59 115 60 103 281 59 60 96 114 278 95 115 58 278 31 281</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Cu Cu H-1 C-1 H-1 C-1 Cu H-1 H-1 C-1 C-1 N C-1 C-1 H-1 N H-1 Cu</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.189</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="37">3.61 3.61 3.31 3.23 3.15 2.99 2.70 2.67 2.62 2.43 2.42 2.37 2.35 2.33 2.10 2.09 2.07 2.07 2.04 2.02 2.00 1.99 1.81 1.79 1.49 1.47 1.43 1.37 1.28 1.26 1.18 1.15 1.14 1.10 1.10 1.07 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">196 233 208 185 235 124 219 169 203 158 224 147 143 141 148 206 223 236 123 171 211 186 228 234 220 163 151 199 135 181 157 177 116 212 209 167 129</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">-0.048</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="38">5.49 4.11 3.99 3.58 3.30 3.22 2.96 2.94 2.90 2.67 2.44 2.34 2.30 2.16 2.00 1.94 1.87 1.85 1.70 1.68 1.60 1.60 1.54 1.40 1.40 1.38 1.34 1.28 1.27 1.26 1.14 1.13 1.07 1.07 1.05 1.03 1.01 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">227 162 202 198 229 226 231 199 168 211 201 150 208 190 165 179 186 182 157 176 214 218 185 188 237 183 133 161 223 123 135 147 169 132 144 212 124 205</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">0.180</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="36">3.31 3.15 3.10 2.95 2.52 2.48 2.44 2.39 2.38 2.35 2.24 2.20 2.07 2.03 1.98 1.94 1.89 1.78 1.76 1.72 1.52 1.51 1.42 1.42 1.40 1.36 1.30 1.25 1.25 1.24 1.14 1.13 1.10 1.07 1.06 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">173 191 234 205 232 239 197 198 134 128 200 174 166 223 203 238 132 155 192 146 221 170 138 160 131 178 182 127 229 204 202 199 195 219 220 116</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">0.187</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="35">5.13 4.43 3.80 -3.75 3.63 3.27 2.62 2.39 2.34 2.22 2.13 2.10 2.04 2.03 1.96 1.96 1.91 1.73 1.60 1.56 1.52 -1.40 1.39 1.38 1.35 1.34 1.34 1.33 1.24 1.22 1.12 1.12 1.12 -1.07 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 2 2 1 1 2 2 2 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 2 2 2 1 1 1 1 2 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">S S P:z S S S S S S S S S S S S S S S S P:z P:z S S S S S P:y S S P:z S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-6.661 -6.661 -0.001 12.567 -6.661 -6.661 10.544 -4.834 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -5.593 -7.381 12.567 10.544 -6.661 10.544 10.544 -0.001 -6.661 -6.661 -5.593 -6.661 10.544 10.544 12.567 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 0.00 0.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">59 58 281 115 274 13 60 281 59 241 259 274 32 13 60 247 28 17 58 114 278 107 28 14 241 14 281 33 31 110 9 259 247 85 26</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">H-1 H-1 Cu C-1 H-2 H-1 H-1 Cu H-1 H-2 H-2 H-2 H-1 H-1 H-1 H-2 H-1 H-1 H-1 C-1 N C-1 H-1 H-1 H-2 H-1 Cu H-1 H-1 C-1 H-1 H-2 H-2 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.289</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="37">5.20 5.16 3.43 3.32 2.97 2.84 2.79 2.66 2.60 2.48 2.47 2.18 2.01 1.95 1.92 1.79 1.78 1.64 1.61 1.60 1.59 1.57 1.50 1.50 1.43 1.41 1.39 1.37 1.33 1.15 1.14 1.13 1.08 1.08 1.08 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">171 220 143 135 179 197 207 147 116 234 226 195 161 167 176 210 232 233 169 137 208 148 230 223 158 219 163 224 142 172 123 170 192 183 165 184 203</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">0.359</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="43">5.53 3.69 3.61 3.43 3.34 3.27 3.12 3.05 3.05 -2.90 -2.57 2.25 2.24 2.16 1.90 1.68 -1.65 1.60 1.46 1.46 1.45 1.45 1.42 1.42 1.36 1.36 1.33 1.33 1.32 1.31 1.29 1.25 1.22 1.22 1.20 1.19 -1.16 1.14 -1.12 1.09 1.07 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="43">1 2 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 2 2 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="43">S P:z S S S S S S P:z S S S S S S S S S S S P:x S S S S S S S S S S S S S S S S P:z S S S P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="43"
                               units="nonsi:electronvolt">-6.661 -0.001 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -5.593 12.567 12.567 10.544 10.544 10.544 10.544 10.544 12.567 -6.661 10.544 -6.661 -0.001 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 12.567 -5.593 12.567 10.544 10.544 -5.593 10.544</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="43">1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 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 1.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="43">55 281 60 43 52 45 16 40 110 104 113 40 55 45 43 16 115 27 27 274 281 37 44 54 54 39 24 59 251 57 25 252 259 52 39 56 100 111 112 57 56 109 59</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="43">H-1 Cu H-1 H-1 H-1 H-1 H-1 H-1 C-1 C-1 C-1 H-1 H-1 H-1 H-1 H-1 C-1 H-1 H-1 H-2 Cu H-1 H-1 H-1 H-1 H-1 H-1 H-1 H-2 H-1 H-1 H-2 H-2 H-1 H-1 H-1 C-1 C-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">0.397</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="27">5.43 5.38 4.95 4.48 4.28 3.98 3.69 3.38 3.24 3.05 3.04 2.93 2.34 1.98 1.85 1.65 1.63 1.44 1.29 1.14 1.11 1.10 1.08 1.07 1.04 1.04 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 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">150 157 168 158 163 182 239 200 147 208 203 116 140 223 199 211 214 133 207 190 123 198 218 236 196 212 139</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">0.419</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="35">5.47 4.69 4.18 3.54 3.02 2.89 2.40 2.22 2.06 2.05 1.98 1.91 1.80 1.64 -1.53 -1.50 1.49 1.40 1.38 1.31 1.30 1.29 1.29 1.26 1.26 1.22 1.20 1.20 1.16 1.13 1.13 -1.12 1.11 1.11 -1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 1 2 2 2 1 1 2 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 12.567 12.567 -6.661 -6.661 10.544 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 10.544 10.544 11.972</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">247 274 37 245 241 247 245 37 52 39 274 3 259 51 112 86 25 14 39 36 241 11 24 18 242 276 248 13 26 48 20 88 52 25 232</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">H-2 H-2 H-1 H-2 H-2 H-2 H-2 H-1 H-1 H-1 H-2 H-1 H-2 H-1 C-1 C-1 H-1 H-1 H-1 H-1 H-2 H-1 H-1 H-1 H-2 H-2 H-2 H-1 H-1 H-1 H-1 C-1 H-1 H-1 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.537</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="34">7.19 6.83 6.03 5.15 4.61 4.26 3.43 3.42 3.35 3.20 2.91 2.79 2.70 2.59 2.55 2.48 1.99 1.92 1.84 1.83 1.62 1.50 -1.50 -1.44 1.30 1.25 1.21 -1.17 1.13 1.12 -1.09 1.06 -1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 2 1 1 2 2 2 1 1 2 2 2 2 2 1 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 10.544 10.544 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 10.544 10.544 -6.661 -6.661 10.544 12.567 12.567 -6.661 -6.661 10.544 12.567 10.544 10.544 12.567 -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 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">277 269 240 266 6 276 7 262 277 269 8 242 266 240 275 5 6 276 262 4 273 7 131 189 243 35 8 164 242 275 222 3 68 5</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">H-2 H-2 H-2 H-2 H-1 H-2 H-1 H-2 H-2 H-2 H-1 H-2 H-2 H-2 H-2 H-1 H-1 H-2 H-2 H-1 H-2 H-1 C-2 C-2 H-2 H-1 H-1 C-2 H-2 H-2 C-2 H-1 C-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.565</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="36">4.58 4.13 3.24 3.21 3.20 3.14 2.78 2.55 2.33 2.24 2.19 2.15 2.10 2.04 2.04 2.02 1.95 1.84 1.67 1.67 1.59 1.57 1.54 1.46 1.45 1.44 1.33 1.21 1.18 1.17 1.17 1.08 1.07 1.06 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">P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z 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">231 227 140 161 162 232 198 186 133 207 199 214 185 218 123 196 236 212 142 239 147 200 164 163 139 116 153 224 156 203 235 158 177 131 150 223</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">0.590</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="36">7.20 5.04 4.82 4.32 4.15 3.87 3.49 3.26 3.18 3.10 2.93 2.56 2.52 2.34 1.99 1.94 1.74 1.73 1.69 -1.63 1.48 1.43 1.40 1.39 1.30 1.28 1.26 1.21 1.20 -1.19 1.11 1.08 1.08 1.07 -1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 2 1 2 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 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 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 10.544 10.544 10.544 10.544 10.544 -6.661 10.544 12.567 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 10.544 -6.661 12.567 -6.661 10.544 -6.661 -6.661 12.567 10.544</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 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">35 258 256 2 1 257 255 30 15 35 272 250 258 256 257 2 255 249 1 89 3 268 269 266 272 30 262 15 6 90 274 250 275 38 64 249</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">H-1 H-2 H-2 H-1 H-1 H-2 H-2 H-1 H-1 H-1 H-2 H-2 H-2 H-2 H-2 H-1 H-2 H-2 H-1 C-1 H-1 H-2 H-2 H-2 H-2 H-1 H-2 H-1 H-1 C-1 H-2 H-2 H-2 H-1 C-1 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.626</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="34">9.47 9.17 8.10 7.17 7.09 4.72 4.41 3.70 3.58 3.12 2.63 2.52 2.26 2.03 1.99 1.93 -1.79 1.78 -1.72 -1.70 1.54 1.45 1.42 -1.41 -1.34 1.33 1.32 1.32 -1.29 1.24 1.17 -1.11 -1.09 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 2 2 2 2 2 1 2 1 1 2 2 2 2 1 1 1 2 2 1 2 1 2 1 1 2 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 P:z P:x S S P:z S S S S P:y P:x P:x</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 10.544 10.544 10.544 10.544 10.544 -6.661 10.544 -6.661 -6.661 12.567 10.544 12.567 12.567 -6.661 -6.661 -5.593 11.972 12.567 -6.661 -0.001 -6.661 12.567 -6.661 -6.661 11.972 11.972 -5.593</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.67</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">254 252 261 251 273 242 253 252 254 261 251 273 6 242 246 276 193 253 229 210 262 5 110 193 179 275 281 266 205 7 4 229 205 193</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">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-2 H-2 H-2 C-2 H-2 C-2 C-2 H-2 H-1 C-1 C-2 C-2 H-2 Cu H-2 C-2 H-1 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">0.651</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="38">5.14 4.88 4.53 4.27 4.10 4.03 -3.42 3.42 2.83 2.73 2.65 -2.38 2.34 2.13 2.05 1.89 1.84 1.84 1.83 1.81 1.76 1.73 1.71 1.64 1.64 -1.51 1.46 1.41 1.30 1.18 1.17 1.17 1.15 1.10 1.10 1.08 1.07 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 1 1 2 1 2 1 2 2 1 2 1 2 1 1 2 2 2 1 2 2 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">-6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 10.544 10.544 10.544 -6.661 -6.661 10.544 -6.661 10.544 -6.661 10.544 10.544 -6.661 12.567 -6.661 10.544 -6.661 -6.661 10.544 10.544 10.544 -6.661 -4.834 10.544 -6.661 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">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 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">265 263 51 270 274 259 112 18 271 52 53 88 247 51 265 18 244 19 263 60 270 16 53 52 20 115 241 259 54 28 274 60 19 58 281 271 13 59</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">H-2 H-2 H-1 H-2 H-2 H-2 C-1 H-1 H-2 H-1 H-1 C-1 H-2 H-1 H-2 H-1 H-2 H-1 H-2 H-1 H-2 H-1 H-1 H-1 H-1 C-1 H-2 H-2 H-1 H-1 H-2 H-1 H-1 H-1 Cu H-2 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.724</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="40">4.82 4.23 3.66 3.56 3.36 2.69 2.66 2.57 2.46 -2.44 2.40 2.29 2.19 2.17 2.09 1.95 1.90 1.60 1.59 1.58 1.52 1.50 1.46 1.45 1.40 1.38 1.36 1.35 1.34 1.27 1.25 1.25 1.21 1.20 1.16 1.15 1.06 1.04 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 2 2 2 2</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">-4.834 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 12.567 -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 -6.661 -6.661 10.544 -6.661 10.544 10.544 10.544 10.544 10.544 10.544</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">281 270 271 37 265 244 20 245 256 88 51 258 247 18 19 11 255 270 20 37 245 263 35 250 265 36 3 39 271 22 12 243 19 257 256 18 11 258 247 244</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">Cu H-2 H-2 H-1 H-2 H-2 H-1 H-2 H-2 C-1 H-1 H-2 H-2 H-1 H-1 H-1 H-2 H-2 H-1 H-1 H-2 H-2 H-1 H-2 H-2 H-1 H-1 H-1 H-2 H-1 H-1 H-2 H-1 H-2 H-2 H-1 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">0.759</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="35">6.69 5.54 5.17 3.56 3.42 3.24 2.83 2.76 2.60 2.53 2.53 2.51 2.43 2.27 2.26 2.14 -2.12 1.95 1.89 1.76 1.73 1.53 1.49 1.46 1.45 1.35 1.33 -1.29 1.28 1.20 1.18 1.12 -1.06 -1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 2 2 1 2 2 2 2 1 2 2 2 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 -4.834 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 12.567 10.544 -6.661 -6.661 -6.661 10.544 -6.661 10.544 10.544 -6.661 10.544 12.567 10.544 10.544 -6.661 10.544 12.567 12.567 -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 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">270 265 271 247 281 244 36 13 49 270 241 269 41 274 265 263 106 271 277 266 31 36 50 49 247 14 41 209 31 13 38 244 118 212 56</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">H-2 H-2 H-2 H-2 Cu H-2 H-1 H-1 H-1 H-2 H-2 H-2 H-1 H-2 H-2 H-2 C-1 H-2 H-2 H-2 H-1 H-1 H-1 H-1 H-2 H-1 H-1 C-2 H-1 H-1 H-1 H-2 C-2 C-2 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.776</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="30">6.01 4.08 3.83 3.83 3.67 3.55 3.50 3.12 2.85 2.79 2.31 2.29 2.14 2.12 2.01 2.00 1.81 1.78 1.68 1.60 1.58 1.51 1.51 1.48 1.39 1.26 1.25 1.17 1.10 1.06</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">151 152 181 193 122 137 148 210 149 222 146 194 136 170 236 215 177 172 118 217 134 187 228 234 132 128 209 131 233 179</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">0.796</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="34">9.93 7.63 7.49 6.87 6.87 4.01 3.99 3.71 3.53 3.20 3.18 2.64 2.62 2.58 2.56 2.23 1.97 1.85 1.84 -1.83 1.64 -1.49 -1.47 -1.39 1.34 -1.34 -1.30 -1.21 1.18 1.16 -1.13 1.06 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 2 2 2 2 2 2 2 1 2 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 P:x S S S S P:x S P:y P:y 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 10.544 -6.661 10.544 10.544 -6.661 10.544 10.544 -6.661 -6.661 -6.661 10.544 10.544 12.567 10.544 12.567 11.972 12.567 -6.661 12.567 12.567 11.972 -6.661 -5.593 11.972 -6.661 10.544 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">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 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">253 251 246 242 276 240 273 253 260 246 251 252 242 276 6 5 4 260 273 235 240 205 205 196 267 228 160 196 10 235 235 277 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">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-1 H-2 H-2 C-2 H-2 C-2 C-2 C-2 H-2 C-2 C-2 C-2 H-1 C-2 C-2 H-2 H-1 H-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.873</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="37">6.05 5.69 3.79 3.41 -3.25 -3.22 3.16 3.13 3.00 2.97 2.87 2.85 2.70 2.63 2.62 2.57 2.39 2.18 1.98 1.92 1.85 1.64 1.63 1.56 1.46 1.40 1.36 1.30 1.30 -1.27 1.24 1.19 1.08 1.07 1.07 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 2 2 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 2 2 2 2 2 2 2 2 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">-6.661 -6.661 -6.661 -4.834 12.567 12.567 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 10.544 -6.661 -6.661 10.544 12.567 10.544 10.544 10.544 10.544 10.544 10.544 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">37 56 31 281 113 106 55 3 271 50 56 37 42 274 244 31 48 49 248 270 259 50 42 57 39 55 243 13 57 92 3 248 39 49 271 244 241</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">H-1 H-1 H-1 Cu C-1 C-1 H-1 H-1 H-2 H-1 H-1 H-1 H-1 H-2 H-2 H-1 H-1 H-1 H-2 H-2 H-2 H-1 H-1 H-1 H-1 H-1 H-2 H-1 H-1 C-1 H-1 H-2 H-1 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">0.889</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="35">3.99 3.61 2.95 2.90 2.68 2.32 2.30 2.26 2.20 2.17 2.16 2.15 1.94 1.91 1.91 1.89 1.78 1.60 1.59 1.57 1.55 1.51 1.45 1.41 1.36 1.34 1.32 1.23 1.21 1.20 1.05 1.04 1.01 1.01 1.00</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">196 235 192 184 219 134 203 162 207 201 130 202 191 125 157 233 213 231 159 195 167 228 177 208 156 118 211 143 164 117 163 204 172 129 227</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">0.946</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="32">8.71 5.50 5.35 2.96 2.62 2.50 2.49 2.30 2.14 1.97 1.83 1.63 1.61 -1.55 1.52 1.44 1.43 1.40 1.40 1.34 1.18 1.15 1.14 1.14 1.13 1.09 1.08 1.08 1.06 1.02 1.01 -1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:z P:z P:z S P:z S S S P:x 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">-5.593 -5.593 -5.593 -6.661 -0.001 -6.661 -6.661 -6.661 -5.593 -6.661 -6.661 -6.661 -6.661 12.567 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -4.834 -6.661 -6.661 -6.661 10.544 10.544 -6.661 -6.661 -6.661 12.567</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.67 0.67 0.67 1.00 0.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">110 111 109 261 281 51 254 21 110 22 53 273 12 87 14 54 4 33 13 5 11 21 281 60 56 10 22 261 260 252 267 112</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">C-1 C-1 C-1 H-2 Cu H-1 H-2 H-1 C-1 H-1 H-1 H-2 H-1 C-1 H-1 H-1 H-1 H-1 H-1 H-1 H-1 H-1 Cu H-1 H-1 H-1 H-1 H-2 H-2 H-2 H-2 C-1</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.962</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="37">5.76 4.04 3.50 3.28 2.95 2.86 2.77 2.52 2.07 2.06 1.93 1.85 1.80 1.79 1.75 1.69 1.63 1.59 1.56 1.55 1.55 1.55 1.51 1.46 1.40 1.34 1.33 1.33 1.27 1.23 1.23 1.21 -1.17 -1.13 1.08 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 2 1 2</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">-6.661 -6.661 -6.661 -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 10.544 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 12.567 12.567 10.544 -6.661 10.544</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">1.00 1.00 1.00 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 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">240 276 260 277 267 6 246 254 240 264 5 250 260 268 261 15 262 276 275 255 20 21 267 1 38 22 246 24 252 253 6 12 87 164 264 36 254</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">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-1 H-2 H-2 H-2 H-2 H-1 H-1 H-2 H-1 H-1 H-1 H-2 H-1 H-2 H-2 H-1 H-1 C-1 C-2 H-2 H-1 H-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.997</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="36">6.33 5.83 4.11 3.75 3.71 3.54 3.25 2.80 2.74 2.42 2.24 2.23 2.17 2.13 1.88 1.83 1.70 1.58 1.55 1.50 1.46 1.42 -1.40 -1.36 1.30 1.26 1.22 1.22 1.18 1.13 1.12 1.11 1.06 1.01 -1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 2 1 1 1 1 2 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">-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 -6.661 -6.661 -6.661 -6.661 -6.661 10.544 -6.661 10.544 -6.661 12.567 12.567 -6.661 10.544 -6.661 -6.661 -6.661 10.544 -6.661 -6.661 -6.661 -6.661 12.567 -6.661</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">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 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">4 5 10 15 1 269 266 4 6 5 262 38 10 277 275 35 253 11 15 273 1 36 67 66 9 38 246 8 251 266 272 257 261 256 72 258</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">H-1 H-1 H-1 H-1 H-1 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-1 H-1 H-2 H-1 H-1 C-1 C-1 H-1 H-1 H-2 H-1 H-2 H-2 H-2 H-2 H-2 H-2 C-1 H-2</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
