<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        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="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O O O O 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 H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.804303"
                        y3="0.868378"
                        z3="-1.176298"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.567828"
                        y3="2.295141"
                        z3="-1.362824"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.086262"
                        y3="-0.713937"
                        z3="1.620871"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.726213"
                        y3="-2.845217"
                        z3="-1.870154"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.512228"
                        y3="-1.403265"
                        z3="1.413283"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.806219"
                        y3="1.11434"
                        z3="1.892013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.044418"
                        y3="-0.484797"
                        z3="-2.020156"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.059533"
                        y3="0.646007"
                        z3="-2.277659"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.360273"
                        y3="-0.202326"
                        z3="-0.594587"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.054469"
                        y3="-0.042305"
                        z3="-0.982827"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.307857"
                        y3="-1.743394"
                        z3="-1.591698"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.819986"
                        y3="1.935163"
                        z3="-2.493487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.443012"
                        y3="0.007731"
                        z3="0.235921"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.895079"
                        y3="-1.511467"
                        z3="-0.79559"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.136519"
                        y3="1.262696"
                        z3="0.655085"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.315642"
                        y3="0.694002"
                        z3="1.494261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.056991"
                        y3="-1.069859"
                        z3="0.844075"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.243005"
                        y3="1.303505"
                        z3="-0.727713"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.555544"
                        y3="-2.57696"
                        z3="-0.172397"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.827067"
                        y3="-0.967416"
                        z3="-0.268851"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.642729"
                        y3="-2.384498"
                        z3="0.652273"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.652072"
                        y3="0.973423"
                        z3="0.863477"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.163375"
                        y3="1.723803"
                        z3="0.234302"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.740364"
                        y3="-0.572922"
                        z3="0.684547"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.905926"
                        y3="0.803867"
                        z3="0.946019"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.090198"
                        y3="2.4032"
                        z3="0.965842"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.380779"
                        y3="0.037737"
                        z3="0.26765"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.358765"
                        y3="-2.78264"
                        z3="1.215103"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.993674"
                        y3="2.467164"
                        z3="2.211135"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.550986"
                        y3="-0.715596"
                        z3="-2.963398"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.542148"
                        y3="0.423119"
                        z3="-3.169381"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.138143"
                        y3="2.763063"
                        z3="-2.691938"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.466601"
                        y3="1.812916"
                        z3="-3.371994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.488976"
                        y3="1.849258"
                        z3="-0.195288"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.485768"
                        y3="1.909716"
                        z3="1.246537"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.306935"
                        y3="1.110602"
                        z3="2.506784"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.179832"
                        y3="-3.576418"
                        z3="-0.347153"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.694242"
                        y3="-2.018706"
                        z3="-0.483894"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.146793"
                        y3="-3.209947"
                        z3="1.134196"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.269569"
                        y3="2.787006"
                        z3="0.401233"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.044214"
                        y3="2.564656"
                        z3="0.467833"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.363597"
                        y3="3.087028"
                        z3="0.520206"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.202876"
                        y3="2.703678"
                        z3="2.010521"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.330084"
                        y3="0.284347"
                        z3="-0.189227"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.073646"
                        y3="-0.996567"
                        z3="0.215921"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.609437"
                        y3="-3.087035"
                        z3="0.193356"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.046738"
                        y3="-3.272522"
                        z3="1.900616"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.341905"
                        y3="-3.123414"
                        z3="1.436879"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.740694"
                        y3="2.498082"
                        z3="3.000976"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.362826"
                        y3="3.047568"
                        z3="1.359305"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.075805"
                        y3="2.936393"
                        z3="2.579893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
               </bondArray>
               <formula concise="C23H22O6">
                  <atomArray count="23 22 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51nOOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:.8043,.8684,-1.1763;-1.5678,2.2951,-1.3628;4.0863,-.7139,1.6209;-.7262,-2.8452,-1.8702;-4.5122,-1.4033,1.4133;-4.8062,1.1143,1.892;-1.0444,-.4848,-2.0202;-.0595,.646,-2.2777;1.3603,-.2023,-.5946;-2.0545,-.0423,-.9828;-.3079,-1.7434,-1.5917;-.82,1.9352,-2.4935;2.443,.0077,.2359;.8951,-1.5115,-.7956;3.1365,1.2627,.6551;4.3156,.694,1.4943;3.057,-1.0699,.8441;-2.243,1.3035,-.7277;1.5555,-2.577,-.1724;-2.8271,-.9674,-.2689;2.6427,-2.3845,.6523;5.6521,.9734,.8635;-3.1634,1.7238,.2343;-3.7404,-.5729,.6845;-3.9059,.8039,.946;6.0902,2.4032,.9658;6.3808,.0377,.2676;-4.3588,-2.7826,1.2151;-4.9937,2.4672,2.2111;-1.551,-.7156,-2.9634;.5421,.4231,-3.1694;-.1381,2.7631,-2.6919;-1.4666,1.8129,-3.372;3.489,1.8493,-.1953;2.4858,1.9097,1.2465;4.3069,1.1106,2.5068;1.1798,-3.5764,-.3472;-2.6942,-2.0187,-.4839;3.1468,-3.2099,1.1342;-3.2696,2.787,.4012;7.0442,2.5647,.4678;5.3636,3.087,.5202;6.2029,2.7037,2.0105;7.3301,.2843,-.1892;6.0736,-.9966,.2159;-4.6094,-3.087,.1934;-5.0467,-3.2725,1.9006;-3.3419,-3.1234,1.4369;-5.7407,2.4981,3.001;-5.3628,3.0476,1.3593;-4.0758,2.9364,2.5799;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1663</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1207</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2798.9636177487 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.942e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.343 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.285 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.634 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.80430304"
                                 y3="0.86837819"
                                 z3="-1.17629849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.56782789"
                                 y3="2.29514069"
                                 z3="-1.36282441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.08626224"
                                 y3="-0.71393706"
                                 z3="1.62087145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.72621282"
                                 y3="-2.84521743"
                                 z3="-1.87015416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.51222836"
                                 y3="-1.4032652"
                                 z3="1.41328255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.80621879"
                                 y3="1.11433981"
                                 z3="1.89201331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.04441835"
                                 y3="-0.48479744"
                                 z3="-2.02015563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.05953291"
                                 y3="0.64600669"
                                 z3="-2.27765882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.360273"
                                 y3="-0.20232588"
                                 z3="-0.59458738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.05446889"
                                 y3="-0.04230487"
                                 z3="-0.98282693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.30785671"
                                 y3="-1.74339365"
                                 z3="-1.59169823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.81998636"
                                 y3="1.93516341"
                                 z3="-2.49348702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.44301208"
                                 y3="0.00773123"
                                 z3="0.23592067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.8950792"
                                 y3="-1.51146666"
                                 z3="-0.79559016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.13651881"
                                 y3="1.26269593"
                                 z3="0.65508503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.31564203"
                                 y3="0.69400212"
                                 z3="1.49426092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.05699069"
                                 y3="-1.06985856"
                                 z3="0.84407463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.24300502"
                                 y3="1.30350482"
                                 z3="-0.72771289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.5555437"
                                 y3="-2.57695977"
                                 z3="-0.17239704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.8270674"
                                 y3="-0.96741564"
                                 z3="-0.2688507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.642729"
                                 y3="-2.38449841"
                                 z3="0.65227298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.65207161"
                                 y3="0.97342336"
                                 z3="0.86347721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.16337512"
                                 y3="1.7238025"
                                 z3="0.23430168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.74036381"
                                 y3="-0.57292187"
                                 z3="0.68454705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.90592556"
                                 y3="0.8038666"
                                 z3="0.94601941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.0901977"
                                 y3="2.40320006"
                                 z3="0.96584226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.3807793"
                                 y3="0.03773661"
                                 z3="0.26765021">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.35876471"
                                 y3="-2.78263966"
                                 z3="1.21510296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.99367432"
                                 y3="2.46716441"
                                 z3="2.21113456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.55098641"
                                 y3="-0.71559574"
                                 z3="-2.96339755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.54214842"
                                 y3="0.42311939"
                                 z3="-3.16938117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.13814298"
                                 y3="2.76306268"
                                 z3="-2.69193835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.46660143"
                                 y3="1.81291562"
                                 z3="-3.37199397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.48897552"
                                 y3="1.84925814"
                                 z3="-0.19528822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.48576818"
                                 y3="1.90971553"
                                 z3="1.24653682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.30693541"
                                 y3="1.11060166"
                                 z3="2.5067836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.17983189"
                                 y3="-3.57641838"
                                 z3="-0.3471535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.69424238"
                                 y3="-2.01870596"
                                 z3="-0.4838942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.14679326"
                                 y3="-3.20994677"
                                 z3="1.13419591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.26956873"
                                 y3="2.78700621"
                                 z3="0.40123308">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.04421379"
                                 y3="2.5646557"
                                 z3="0.4678333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.36359659"
                                 y3="3.08702829"
                                 z3="0.5202064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.20287587"
                                 y3="2.70367841"
                                 z3="2.01052067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.33008375"
                                 y3="0.28434716"
                                 z3="-0.18922703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.07364646"
                                 y3="-0.99656746"
                                 z3="0.21592135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.60943706"
                                 y3="-3.0870346"
                                 z3="0.19335565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.04673791"
                                 y3="-3.27252238"
                                 z3="1.90061638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.34190497"
                                 y3="-3.12341406"
                                 z3="1.43687874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.74069432"
                                 y3="2.49808227"
                                 z3="3.00097628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.3628264"
                                 y3="3.04756762"
                                 z3="1.35930537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.07580526"
                                 y3="2.93639268"
                                 z3="2.57989282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H22O6">
                           <atomArray count="23 22 6" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51nOOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:.8043,.8684,-1.1763;-1.5678,2.2951,-1.3628;4.0863,-.7139,1.6209;-.7262,-2.8452,-1.8702;-4.5122,-1.4033,1.4133;-4.8062,1.1143,1.892;-1.0444,-.4848,-2.0202;-.0595,.646,-2.2777;1.3603,-.2023,-.5946;-2.0545,-.0423,-.9828;-.3079,-1.7434,-1.5917;-.82,1.9352,-2.4935;2.443,.0077,.2359;.8951,-1.5115,-.7956;3.1365,1.2627,.6551;4.3156,.694,1.4943;3.057,-1.0699,.8441;-2.243,1.3035,-.7277;1.5555,-2.577,-.1724;-2.8271,-.9674,-.2689;2.6427,-2.3845,.6523;5.6521,.9734,.8635;-3.1634,1.7238,.2343;-3.7404,-.5729,.6845;-3.9059,.8039,.946;6.0902,2.4032,.9658;6.3808,.0377,.2677;-4.3588,-2.7826,1.2151;-4.9937,2.4672,2.2111;-1.551,-.7156,-2.9634;.5421,.4231,-3.1694;-.1381,2.7631,-2.6919;-1.4666,1.8129,-3.372;3.489,1.8493,-.1953;2.4858,1.9097,1.2465;4.3069,1.1106,2.5068;1.1798,-3.5764,-.3472;-2.6942,-2.0187,-.4839;3.1468,-3.2099,1.1342;-3.2696,2.787,.4012;7.0442,2.5647,.4678;5.3636,3.087,.5202;6.2029,2.7037,2.0105;7.3301,.2843,-.1892;6.0736,-.9966,.2159;-4.6094,-3.087,.1934;-5.0467,-3.2725,1.9006;-3.3419,-3.1234,1.4369;-5.7407,2.4981,3.001;-5.3628,3.0476,1.3593;-4.0758,2.9364,2.5799;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.804303"
                        y3="0.868378"
                        z3="-1.176298"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.567828"
                        y3="2.295141"
                        z3="-1.362824"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.086262"
                        y3="-0.713937"
                        z3="1.620871"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.726213"
                        y3="-2.845217"
                        z3="-1.870154"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.512228"
                        y3="-1.403265"
                        z3="1.413283"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.806219"
                        y3="1.11434"
                        z3="1.892013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.044418"
                        y3="-0.484797"
                        z3="-2.020156"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.059533"
                        y3="0.646007"
                        z3="-2.277659"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.360273"
                        y3="-0.202326"
                        z3="-0.594587"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.054469"
                        y3="-0.042305"
                        z3="-0.982827"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.307857"
                        y3="-1.743394"
                        z3="-1.591698"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.819986"
                        y3="1.935163"
                        z3="-2.493487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.443012"
                        y3="0.007731"
                        z3="0.235921"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.895079"
                        y3="-1.511467"
                        z3="-0.79559"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.136519"
                        y3="1.262696"
                        z3="0.655085"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.315642"
                        y3="0.694002"
                        z3="1.494261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.056991"
                        y3="-1.069859"
                        z3="0.844075"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.243005"
                        y3="1.303505"
                        z3="-0.727713"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.555544"
                        y3="-2.57696"
                        z3="-0.172397"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.827067"
                        y3="-0.967416"
                        z3="-0.268851"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.642729"
                        y3="-2.384498"
                        z3="0.652273"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.652072"
                        y3="0.973423"
                        z3="0.863477"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.163375"
                        y3="1.723803"
                        z3="0.234302"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.740364"
                        y3="-0.572922"
                        z3="0.684547"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.905926"
                        y3="0.803867"
                        z3="0.946019"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.090198"
                        y3="2.4032"
                        z3="0.965842"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.380779"
                        y3="0.037737"
                        z3="0.26765"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.358765"
                        y3="-2.78264"
                        z3="1.215103"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.993674"
                        y3="2.467164"
                        z3="2.211135"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.550986"
                        y3="-0.715596"
                        z3="-2.963398"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.542148"
                        y3="0.423119"
                        z3="-3.169381"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.138143"
                        y3="2.763063"
                        z3="-2.691938"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.466601"
                        y3="1.812916"
                        z3="-3.371994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.488976"
                        y3="1.849258"
                        z3="-0.195288"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.485768"
                        y3="1.909716"
                        z3="1.246537"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.306935"
                        y3="1.110602"
                        z3="2.506784"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.179832"
                        y3="-3.576418"
                        z3="-0.347153"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.694242"
                        y3="-2.018706"
                        z3="-0.483894"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.146793"
                        y3="-3.209947"
                        z3="1.134196"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.269569"
                        y3="2.787006"
                        z3="0.401233"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.044214"
                        y3="2.564656"
                        z3="0.467833"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.363597"
                        y3="3.087028"
                        z3="0.520206"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.202876"
                        y3="2.703678"
                        z3="2.010521"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.330084"
                        y3="0.284347"
                        z3="-0.189227"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.073646"
                        y3="-0.996567"
                        z3="0.215921"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.609437"
                        y3="-3.087035"
                        z3="0.193356"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.046738"
                        y3="-3.272522"
                        z3="1.900616"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.341905"
                        y3="-3.123414"
                        z3="1.436879"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.740694"
                        y3="2.498082"
                        z3="3.000976"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.362826"
                        y3="3.047568"
                        z3="1.359305"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.075805"
                        y3="2.936393"
                        z3="2.579893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
               </bondArray>
               <formula concise="C23H22O6">
                  <atomArray count="23 22 6" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51nOOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:.8043,.8684,-1.1763;-1.5678,2.2951,-1.3628;4.0863,-.7139,1.6209;-.7262,-2.8452,-1.8702;-4.5122,-1.4033,1.4133;-4.8062,1.1143,1.892;-1.0444,-.4848,-2.0202;-.0595,.646,-2.2777;1.3603,-.2023,-.5946;-2.0545,-.0423,-.9828;-.3079,-1.7434,-1.5917;-.82,1.9352,-2.4935;2.443,.0077,.2359;.8951,-1.5115,-.7956;3.1365,1.2627,.6551;4.3156,.694,1.4943;3.057,-1.0699,.8441;-2.243,1.3035,-.7277;1.5555,-2.577,-.1724;-2.8271,-.9674,-.2689;2.6427,-2.3845,.6523;5.6521,.9734,.8635;-3.1634,1.7238,.2343;-3.7404,-.5729,.6845;-3.9059,.8039,.946;6.0902,2.4032,.9658;6.3808,.0377,.2676;-4.3588,-2.7826,1.2151;-4.9937,2.4672,2.2111;-1.551,-.7156,-2.9634;.5421,.4231,-3.1694;-.1381,2.7631,-2.6919;-1.4666,1.8129,-3.372;3.489,1.8493,-.1953;2.4858,1.9097,1.2465;4.3069,1.1106,2.5068;1.1798,-3.5764,-.3472;-2.6942,-2.0187,-.4839;3.1468,-3.2099,1.1342;-3.2696,2.787,.4012;7.0442,2.5647,.4678;5.3636,3.087,.5202;6.2029,2.7037,2.0105;7.3301,.2843,-.1892;6.0736,-.9966,.2159;-4.6094,-3.087,.1934;-5.0467,-3.2725,1.9006;-3.3419,-3.1234,1.4369;-5.7407,2.4981,3.001;-5.3628,3.0476,1.3593;-4.0758,2.9364,2.5799;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1341.11538322</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2798.96361775</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4140.07900097</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7392.69382901</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3252.61482805</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2676.63513564</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1335.51975242</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00418985</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000151339174</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000151339174</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000302678347</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-127.814370815283</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1207"
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-8.4130 -7.4752 0.5380 1.7806 1.9632 2.2291 2.4735 2.9587 3.2730 3.4375 3.5461 3.6860 3.8711 3.9649 4.0901 4.2149 4.2813 4.4546 4.5232 4.5715 4.7522 4.8624 5.1158 5.1825 5.2390 5.2937 5.3906 5.4836 5.5253 5.6183 5.6880 5.7452 5.8218 5.9913 6.1908 6.2544 6.4659 6.5394 6.6108 6.7336 6.9518 6.9888 7.1446 7.2274 7.5734 7.6107 7.7341 7.8622 7.8648 7.9191 7.9370 8.0794 8.1352 8.2159 8.2728 8.2918 8.4965 8.5829 8.6446 8.7901 8.9342 8.9707 9.2854 9.5215 9.5688 9.6724 9.7821 9.8822 9.9205 10.0730 10.1023 10.2844 10.3912 10.6358 10.7051 10.7994 10.8396 10.9165 11.0331 11.0855 11.2212 11.2905 11.3458 11.5175 11.6407 11.7516 11.7858 11.8131 11.9242 12.0770 12.1080 12.1486 12.1936 12.3604 12.3894 12.5252 12.5782 12.7094 12.8550 12.8950 12.9776 13.0940 13.1618 13.3094 13.3610 13.4394 13.5318 13.6121 13.6794 13.8140 13.8443 13.8967 14.0086 14.1228 14.2062 14.2144 14.3804 14.4141 14.4507 14.6005 14.7542 14.8191 14.8506 14.8959 14.9531 15.0192 15.1215 15.1664 15.1965 15.3502 15.4982 15.6332 15.7403 15.8704 15.9263 16.0057 16.1526 16.2721 16.3942 16.5091 16.5415 16.7941 16.8430 16.9978 17.0275 17.2655 17.3796 17.6084 17.7500 17.8821 17.9353 18.0822 18.1886 18.2870 18.3866 18.5070 18.6976 18.7643 18.9567 19.2771 19.3454 19.4909 19.6783 19.8612 19.9175 19.9974 20.1459 20.3471 20.4557 20.5911 20.6730 20.7104 20.9448 21.0267 21.0430 21.2070 21.2596 21.2956 21.4030 21.4703 21.5770 21.7480 21.9037 22.0428 22.2433 22.3455 22.5339 22.5960 22.8229 22.9781 23.1191 23.2099 23.3398 23.3892 23.5016 23.6337 23.7905 24.0161 24.1588 24.1986 24.2433 24.3998 24.4930 24.5277 24.7047 24.7988 24.8712 25.0509 25.1327 25.3212 25.4478 25.7319 25.7712 25.9344 26.1048 26.1582 26.3843 26.4585 26.5489 26.6382 26.7399 26.8393 26.9234 27.0568 27.1351 27.2376 27.3577 27.6123 27.6441 27.8077 28.0342 28.1462 28.2890 28.3724 28.3991 28.4926 28.6197 28.6713 28.7947 28.8871 28.9181 29.0849 29.2423 29.4775 29.5923 29.6473 29.7324 29.8911 30.0455 30.1696 30.4467 30.5806 30.6661 30.6936 30.8798 30.9066 31.0637 31.1669 31.1998 31.5358 31.6193 31.6748 31.9666 32.0228 32.1970 32.2977 32.4207 32.6216 32.7245 32.8612 32.9918 33.0464 33.3263 33.3841 33.4843 33.5413 33.7248 34.0801 34.1372 34.2323 34.4038 34.5215 34.5754 34.7057 34.7906 34.9206 35.2878 35.3439 35.4449 35.5307 35.6504 35.8410 35.9540 36.0565 36.1934 36.3956 36.5291 36.8488 36.9268 37.1526 37.1935 37.4312 37.6301 37.7540 37.9240 37.9851 38.0643 38.2331 38.3835 38.4877 38.6061 38.7720 39.0022 39.0439 39.2505 39.3505 39.4399 39.6651 39.7154 39.9597 40.0230 40.1007 40.1826 40.3763 40.4069 40.4895 40.6774 40.9341 41.0053 41.1149 41.2200 41.2676 41.4050 41.5720 41.6306 41.6971 41.8806 41.9635 41.9829 42.1940 42.2623 42.3639 42.3912 42.5096 42.6686 42.7135 42.8718 43.0996 43.3301 43.4819 43.6350 43.6846 43.7724 44.0439 44.1263 44.3902 44.4392 44.5164 44.7418 44.8240 44.9968 45.1638 45.2724 45.4189 45.5155 45.6815 45.7692 45.9532 45.9937 46.0546 46.2359 46.3291 46.4178 46.8100 46.9445 47.1298 47.3334 47.3853 47.6404 47.8518 48.0657 48.2168 48.2979 48.7220 48.8023 48.8365 48.9993 49.1502 49.4549 49.6893 49.9316 50.1555 50.2469 50.6140 50.6713 50.9028 51.1289 51.4874 51.8376 51.9405 52.1115 52.3040 52.4008 52.6967 52.9368 53.0796 53.3674 53.7735 53.9721 54.1428 54.3301 54.7590 54.9985 55.1644 55.2634 55.3491 55.4635 55.6949 56.0363 56.2064 56.3488 56.4471 56.5157 56.7469 56.9129 56.9989 57.3357 57.6384 57.7283 58.1045 58.5137 58.5908 58.8127 58.9049 59.1981 59.2435 59.4045 59.6106 59.7383 60.0608 60.3832 60.5882 60.7259 60.8617 61.1277 61.2390 61.2933 61.5736 61.9189 61.9939 62.1651 62.5024 62.5238 63.1282 63.2159 63.4924 63.6967 63.8083 63.9399 64.3404 64.3812 64.5253 64.7492 65.0742 65.2174 65.4769 65.6646 65.6920 65.7640 66.1065 66.5627 66.6897 67.0503 67.1256 67.5209 68.0692 68.2062 68.3568 68.4972 68.9333 69.0728 69.3615 69.4892 69.8000 69.8418 69.9335 70.0944 70.3169 70.7048 71.0037 71.1713 71.4108 71.5958 72.0154 72.3049 72.4046 72.5616 72.7472 72.7802 73.0453 73.3568 73.4481 73.5564 73.7709 73.9867 74.1141 74.3222 74.4933 74.7080 74.7292 75.2975 75.3842 75.5082 75.9171 76.1650 76.1930 76.2507 76.4096 76.5149 76.6981 76.8041 76.8631 76.9210 77.0663 77.1665 77.5229 77.6118 77.7520 77.9448 78.0828 78.2486 78.3203 78.4297 78.7167 78.8224 78.9570 79.0334 79.2622 79.2991 79.4485 79.5168 79.7168 79.9022 80.0235 80.1150 80.2695 80.3721 80.4129 80.6249 80.6914 80.7924 80.8879 81.1454 81.2776 81.3873 81.4484 81.5466 81.7148 81.8213 81.9211 82.0084 82.1119 82.3119 82.3726 82.4257 82.4924 82.5665 82.7453 82.9610 82.9685 83.1923 83.3444 83.4441 83.6110 83.8205 83.8782 84.0885 84.1388 84.2664 84.6260 84.7238 84.8111 84.9134 85.0546 85.1000 85.4959 85.5230 85.6303 85.6728 85.7698 85.9557 85.9771 86.0576 86.2573 86.3922 86.5482 86.6391 86.7604 86.8590 87.0666 87.1909 87.2815 87.3460 87.3863 87.5143 87.7707 87.8348 87.9429 88.1245 88.1861 88.3120 88.4244 88.5006 88.6161 88.6873 88.8087 89.1037 89.3066 89.5313 89.6606 89.7225 89.8417 90.1057 90.2393 90.3745 90.3926 90.6037 90.7128 90.8257 90.9541 91.1104 91.1600 91.3030 91.3515 91.6501 91.7457 91.9487 92.0548 92.1998 92.2332 92.3001 92.3642 92.5210 92.7991 92.9220 93.0419 93.1409 93.3363 93.4927 93.5412 93.7112 93.7539 93.8150 93.9378 94.0239 94.2056 94.3820 94.4773 94.6574 94.6904 94.8559 94.9638 95.1077 95.1649 95.2423 95.3134 95.5044 95.6510 95.7235 95.8412 95.9026 96.0088 96.1889 96.3524 96.5665 96.5990 96.7442 96.7743 96.8664 97.0394 97.2510 97.2827 97.4211 97.5447 97.7438 97.8521 97.9583 98.0108 98.0507 98.4239 98.5142 98.8073 98.8616 98.9019 99.0527 99.1855 99.3593 99.4631 99.6211 99.8151 99.8660 99.9262 99.9587 100.3878 100.4600 100.5043 100.7077 100.8828 101.0436 101.1950 101.4821 101.5550 101.5819 101.7035 101.9718 102.0395 102.1450 102.2311 102.5027 102.5114 102.6377 102.8529 103.0045 103.1301 103.2802 103.4139 103.7035 103.8627 104.0639 104.1837 104.3697 104.5164 104.6193 104.8746 104.9794 105.1701 105.3499 105.5173 105.6813 105.8937 105.9692 106.0920 106.1589 106.3114 106.4050 106.5777 106.7366 106.8225 107.0174 107.0258 107.2397 107.3910 107.4844 107.6354 107.8469 107.9406 108.1881 108.2331 108.3284 108.6084 108.7550 108.9273 109.0133 109.2796 109.3790 109.5588 109.7111 109.7540 109.9697 110.2777 110.3519 110.6885 110.8519 111.0047 111.0619 111.1751 111.3075 111.4784 111.5863 111.8339 111.9334 112.1887 112.2886 112.4734 112.5318 112.7278 112.9060 113.0539 113.0803 113.3170 113.4438 113.6288 113.7770 113.9225 114.2380 114.2981 114.4742 114.6888 114.9130 115.1002 115.1584 115.1857 115.3550 115.3872 115.5130 115.6567 115.6830 115.8262 116.0851 116.1061 116.1742 116.2375 116.4352 116.6474 117.0726 117.2500 117.3726 117.6779 117.7538 117.7944 117.9369 118.1546 118.2735 118.3749 118.5123 118.6531 118.9715 119.1209 119.3462 119.3785 119.5431 119.7279 119.9946 120.0303 120.2775 120.3589 120.5314 120.6607 120.9540 121.0675 121.2590 121.3532 121.4873 121.7581 121.8224 121.9007 122.4031 122.7190 122.9571 123.0452 123.2327 123.4988 123.5797 123.8783 124.1893 124.3975 124.5525 124.6196 124.9017 125.0185 125.2630 125.4879 125.7739 125.8070 125.9107 126.2003 126.2929 126.4814 126.6922 126.8368 127.0935 127.3428 127.3944 127.6124 127.6360 127.8131 128.3966 128.6270 128.9030 129.2788 129.5579 129.7068 130.1414 130.4674 130.7904 130.9595 131.3210 131.3950 131.6128 131.7882 131.8675 132.0228 132.1880 132.4420 133.0057 133.1255 133.4116 133.6051 133.7326 133.8235 133.9229 134.3041 134.5114 134.6419 135.0208 135.2607 135.2846 135.5782 135.7048 135.8268 136.1727 136.3776 136.4760 136.9287 137.0845 137.6355 137.8697 138.1115 138.2742 138.3832 138.4890 138.8695 139.0162 139.2451 139.6393 139.7421 139.9386 140.2333 140.2962 140.3209 140.6091 140.7643 140.9100 140.9982 141.1055 141.3762 141.6657 141.9027 142.1401 142.2191 142.3755 142.5222 142.6382 142.9186 143.4521 143.6818 144.1232 144.3744 144.6225 144.8400 144.8737 145.1605 145.4051 145.6367 145.8778 145.9572 146.0237 146.1474 146.3852 146.5062 146.7043 146.9708 147.1384 147.9553 148.2340 148.6110 148.9448 148.9729 149.3839 149.5546 150.0318 150.1580 150.2777 150.3317 150.6276 150.6952 151.2244 151.3571 151.4866 151.5752 152.0041 152.2951 152.7566 152.9592 153.1338 153.4527 154.1172 154.1486 154.5391 154.6047 154.7451 154.8365 155.1726 155.5502 155.6670 155.8617 156.0533 156.2262 156.7050 156.7492 156.9386 157.1313 157.3890 157.4574 157.9831 158.2692 158.5260 158.6187 159.1444 160.1904 161.1219 161.4744 161.7204 162.5401 163.3508 163.5867 163.6785 164.2179 164.8139 166.2438 166.3914 167.5070 167.7815 168.1064 168.5047 169.1810 169.2367 170.1548 170.4302 170.5934 171.4844 172.9206 174.9122 176.2941 177.2723 177.6397 178.3063 178.4283 178.5706 180.0139 181.3954 182.7494 183.2555 184.1228 184.5930 184.8845 185.3898 186.0125 186.5835 186.8813 187.3482 187.9370 189.9890 190.2173 190.8227 191.2945 191.3331 191.6018 192.0915 193.1663 193.7133 193.8109 194.2569 194.9934 196.9209 198.1122 200.9352 201.9182 202.8161 203.2152 203.9134 205.3123 207.7806 207.8937 208.8675 211.1743 618.9961 620.3112 624.7116 629.7435 631.1566 632.1792 634.0329 634.4489 635.1975 635.9875 636.5937 636.7483 638.6732 639.4220 641.6540 642.9501 643.3793 644.3503 645.6819 646.6922 648.4074 655.5804 657.5331 1201.4277 1207.7181 1211.9395 1212.6042 1215.2504 1217.7938</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O O O O 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 H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.299262 -0.292905 -0.283976 -0.345778 -0.278110 -0.267153 0.146636 0.106464 0.202525 -0.210954 0.196483 0.021998 -0.104957 -0.124046 -0.123034 0.237439 0.204429 0.111538 -0.093819 -0.208754 -0.217421 -0.116541 -0.185148 0.229464 0.239066 -0.227325 -0.190885 -0.144086 -0.143296 0.079008 0.095390 0.092485 0.076434 0.081253 0.093414 0.094479 0.129889 0.128133 0.123094 0.095535 0.085097 0.086110 0.091189 0.084785 0.101467 0.098089 0.113427 0.099736 0.116193 0.097980 0.098219</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O O O O 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 H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2993 8.2929 8.2840 8.3458 8.2781 8.2672 5.8534 5.8935 5.7975 6.2110 5.8035 5.9780 6.1050 6.1240 6.1230 5.7626 5.7956 5.8885 6.0938 6.2088 6.2174 6.1165 6.1851 5.7705 5.7609 6.2273 6.1909 6.1441 6.1433 0.9210 0.9046 0.9075 0.9236 0.9187 0.9066 0.9055 0.8701 0.8719 0.8769 0.9045 0.9149 0.9139 0.9088 0.9152 0.8985 0.9019 0.8866 0.9003 0.8838 0.9020 0.9018</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2993 -0.2929 -0.2840 -0.3458 -0.2781 -0.2672 0.1466 0.1065 0.2025 -0.2110 0.1965 0.0220 -0.1050 -0.1240 -0.1230 0.2374 0.2044 0.1115 -0.0938 -0.2088 -0.2174 -0.1165 -0.1851 0.2295 0.2391 -0.2273 -0.1909 -0.1441 -0.1433 0.0790 0.0954 0.0925 0.0764 0.0813 0.0934 0.0945 0.1299 0.1281 0.1231 0.0955 0.0851 0.0861 0.0912 0.0848 0.1015 0.0981 0.1134 0.0997 0.1162 0.0980 0.0982</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1646 2.1166 2.1649 2.1408 2.1080 2.1206 3.6305 3.8628 4.0227 3.9110 4.0917 3.9654 3.6683 3.5781 3.9536 3.8332 3.9622 4.1122 3.9928 3.8928 4.0644 3.7624 3.9335 3.9493 3.9600 3.9537 3.9557 3.9189 3.9108 1.0273 1.0120 0.9916 1.0002 1.0098 1.0062 0.9991 1.0255 1.0356 1.0149 1.0383 1.0084 1.0009 0.9987 1.0151 1.0200 0.9864 0.9956 0.9875 0.9970 0.9862 0.9873</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1646 2.1166 2.1649 2.1408 2.1080 2.1206 3.6305 3.8628 4.0227 3.9110 4.0917 3.9654 3.6683 3.5781 3.9536 3.8332 3.9622 4.1122 3.9928 3.8928 4.0644 3.7624 3.9335 3.9493 3.9600 3.9537 3.9557 3.9189 3.9108 1.0273 1.0120 0.9916 1.0002 1.0098 1.0062 0.9991 1.0255 1.0356 1.0149 1.0383 1.0084 1.0009 0.9987 1.0151 1.0200 0.9864 0.9956 0.9875 0.9970 0.9862 0.9873</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 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>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="55">0.9347 1.1627 0.9807 1.0726 0.9227 1.1425 2.0536 1.1530 0.9508 1.1722 0.9485 0.8864 0.9690 0.9144 0.9627 0.9217 1.0047 1.3617 1.3045 1.3529 1.3769 1.0113 0.9828 0.9886 0.9791 1.3204 1.3543 0.9257 0.9856 0.9772 0.9368 0.9997 1.3633 1.4547 1.5247 0.9438 1.4511 0.8909 0.9819 0.9634 1.8731 1.4145 0.9309 1.3382 0.9932 0.9801 0.9891 1.0002 0.9962 0.9779 0.9868 0.9780 0.9875 0.9782 0.9789</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 7 0 8 1 11 1 17 2 15 2 16 3 10 4 23 4 27 5 24 5 28 6 7 6 9 6 10 6 29 7 11 7 30 8 12 8 13 9 17 9 19 10 13 11 31 11 32 12 14 12 16 13 18 14 15 14 33 14 34 15 21 15 35 16 20 17 22 18 20 18 36 19 23 19 37 20 38 21 25 21 26 22 24 22 39 23 24 25 40 25 41 25 42 26 43 26 44 27 45 27 46 27 47 28 48 28 49 28 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025559288</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1341.140942507717</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">9.23119 -8.54938 0.68180 9.27096 -7.85814 1.41282 4.91014 -4.98920 -0.07906</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.57072</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.99245</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
