<?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 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 H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">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 3 3 3 3 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="1.20086"
                        y3="-1.623375"
                        z3="-1.266722"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.733853"
                        y3="0.51321"
                        z3="-1.739784"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.317284"
                        y3="-2.271104"
                        z3="1.44678"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.375944"
                        y3="0.932284"
                        z3="-0.086745"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.610981"
                        y3="1.170718"
                        z3="-1.546643"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.95263"
                        y3="-0.110727"
                        z3="-1.110436"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.545417"
                        y3="0.545296"
                        z3="0.785283"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.343617"
                        y3="1.765782"
                        z3="0.632385"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.965635"
                        y3="1.141214"
                        z3="-2.156977"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.522262"
                        y3="-0.336829"
                        z3="-1.412053"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.851662"
                        y3="2.134979"
                        z3="-2.079729"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.188959"
                        y3="2.050235"
                        z3="-2.750731"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.590323"
                        y3="3.408637"
                        z3="-1.335196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.162567"
                        y3="-1.994689"
                        z3="-1.494018"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.017232"
                        y3="-1.802209"
                        z3="-0.291328"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.45543"
                        y3="-0.578317"
                        z3="0.310587"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.575503"
                        y3="-2.78671"
                        z3="0.45138"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.238328"
                        y3="-0.926058"
                        z3="1.357741"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.027418"
                        y3="-0.12824"
                        z3="2.333181"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.506655"
                        y3="-0.149801"
                        z3="2.028295"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.041636"
                        y3="0.733648"
                        z3="1.0967"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.35057"
                        y3="-1.066816"
                        z3="2.642426"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.392396"
                        y3="0.706689"
                        z3="0.789036"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.703574"
                        y3="-1.098289"
                        z3="2.336099"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.228262"
                        y3="-0.211091"
                        z3="1.40874"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.917825"
                        y3="1.876401"
                        z3="-1.998534"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.562854"
                        y3="-1.007755"
                        z3="-1.120224"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.26924"
                        y3="-0.076109"
                        z3="0.260116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.201923"
                        y3="-0.003709"
                        z3="1.663681"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.073686"
                        y3="1.434554"
                        z3="1.135264"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.888492"
                        y3="1.206079"
                        z3="1.451663"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.547127"
                        y3="2.110531"
                        z3="-0.02239"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.821954"
                        y3="2.647156"
                        z3="1.064366"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.231264"
                        y3="0.253785"
                        z3="-2.724419"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.999691"
                        y3="2.165745"
                        z3="-2.027239"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.330159"
                        y3="1.100686"
                        z3="-3.265578"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.311218"
                        y3="2.85072"
                        z3="-3.484681"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.34314"
                        y3="3.565764"
                        z3="-0.558735"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.655172"
                        y3="4.268947"
                        z3="-2.006111"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.611095"
                        y3="3.42961"
                        z3="-0.860978"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.125412"
                        y3="-3.05087"
                        z3="-1.760139"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.563848"
                        y3="-1.445403"
                        z3="-2.347255"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.219701"
                        y3="0.422347"
                        z3="-0.010015"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.532922"
                        y3="-3.862118"
                        z3="0.384118"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.656789"
                        y3="0.89788"
                        z3="2.304706"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.849519"
                        y3="-0.493816"
                        z3="3.348231"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.392826"
                        y3="1.449086"
                        z3="0.605065"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.946871"
                        y3="-1.763891"
                        z3="3.36686"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.793653"
                        y3="1.403963"
                        z3="0.065115"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.34872"
                        y3="-1.81757"
                        z3="2.823543"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.28366"
                        y3="-0.232356"
                        z3="1.171063"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2009,-1.6234,-1.2667;.7339,.5132,-1.7398;-2.3173,-2.2711,1.4468;3.3759,.9323,-.0867;3.611,1.1707,-1.5466;2.9526,-.1107,-1.1104;4.5454,.5453,.7853;2.3436,1.7658,.6324;4.9656,1.1412,-2.157;1.5223,-.3368,-1.4121;5.8517,2.135,-2.0797;7.189,2.0502,-2.7507;5.5903,3.4086,-1.3352;-.1626,-1.9947,-1.494;-1.0172,-1.8022,-.2913;-1.4554,-.5783,.3106;-1.5755,-2.7867,.4514;-2.2383,-.9261,1.3577;-3.0274,-.1282,2.3332;-4.5067,-.1498,2.0283;-5.0416,.7336,1.0967;-5.3506,-1.0668,2.6424;-6.3924,.7067,.789;-6.7036,-1.0983,2.3361;-7.2283,-.2111,1.4087;2.9178,1.8764,-1.9985;3.5629,-1.0078,-1.1202;5.2692,-.0761,.2601;4.2019,-.0037,1.6637;5.0737,1.4346,1.1353;1.8885,1.2061,1.4517;1.5471,2.1105,-.0224;2.822,2.6472,1.0644;5.2313,.2538,-2.7244;7.9997,2.1657,-2.0272;7.3302,1.1007,-3.2656;7.3112,2.8507,-3.4847;6.3431,3.5658,-.5587;5.6552,4.2689,-2.0061;4.6111,3.4296,-.861;-.1254,-3.0509,-1.7601;-.5638,-1.4454,-2.3473;-1.2197,.4223,-.01;-1.5329,-3.8621,.3841;-2.6568,.8979,2.3047;-2.8495,-.4938,3.3482;-4.3928,1.4491,.6051;-4.9469,-1.7639,3.3669;-6.7937,1.404,.0651;-7.3487,-1.8176,2.8235;-8.2837,-.2324,1.1711;</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">1511</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2049.8741728516 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">7.916e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.486 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">0.352 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.844 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="1.20086003"
                                 y3="-1.62337454"
                                 z3="-1.26672244">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.73385345"
                                 y3="0.51321008"
                                 z3="-1.73978387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.31728423"
                                 y3="-2.27110391"
                                 z3="1.44678018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.37594421"
                                 y3="0.9322837"
                                 z3="-0.08674518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.61098082"
                                 y3="1.1707176"
                                 z3="-1.54664276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.95263029"
                                 y3="-0.11072681"
                                 z3="-1.11043581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.54541741"
                                 y3="0.54529592"
                                 z3="0.7852826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.34361675"
                                 y3="1.7657824"
                                 z3="0.632385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.96563491"
                                 y3="1.14121437"
                                 z3="-2.15697679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.52226193"
                                 y3="-0.33682903"
                                 z3="-1.41205274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.85166219"
                                 y3="2.13497943"
                                 z3="-2.07972946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.18895943"
                                 y3="2.05023537"
                                 z3="-2.75073089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.59032313"
                                 y3="3.40863697"
                                 z3="-1.33519597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.16256665"
                                 y3="-1.99468859"
                                 z3="-1.49401784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.01723241"
                                 y3="-1.8022086"
                                 z3="-0.29132802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.45542977"
                                 y3="-0.57831657"
                                 z3="0.31058709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.57550271"
                                 y3="-2.78671026"
                                 z3="0.45138026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2383281"
                                 y3="-0.92605778"
                                 z3="1.35774123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.02741834"
                                 y3="-0.12823953"
                                 z3="2.33318135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.50665488"
                                 y3="-0.14980077"
                                 z3="2.02829453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.04163563"
                                 y3="0.73364776"
                                 z3="1.09669957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.35057026"
                                 y3="-1.06681567"
                                 z3="2.64242617">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.39239644"
                                 y3="0.70668901"
                                 z3="0.78903563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.703574"
                                 y3="-1.09828882"
                                 z3="2.33609891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.22826237"
                                 y3="-0.21109145"
                                 z3="1.40873995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.91782522"
                                 y3="1.87640074"
                                 z3="-1.99853407">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.56285354"
                                 y3="-1.00775489"
                                 z3="-1.12022436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.26923973"
                                 y3="-0.07610912"
                                 z3="0.26011609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.20192293"
                                 y3="-0.00370933"
                                 z3="1.66368079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.07368581"
                                 y3="1.43455427"
                                 z3="1.13526446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.88849215"
                                 y3="1.20607939"
                                 z3="1.45166297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.54712654"
                                 y3="2.11053135"
                                 z3="-0.02239044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.82195418"
                                 y3="2.64715645"
                                 z3="1.06436643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.23126443"
                                 y3="0.25378516"
                                 z3="-2.72441909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.99969077"
                                 y3="2.16574506"
                                 z3="-2.02723911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.33015872"
                                 y3="1.10068595"
                                 z3="-3.26557825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.31121833"
                                 y3="2.85071967"
                                 z3="-3.48468093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.34313958"
                                 y3="3.56576421"
                                 z3="-0.55873527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.65517212"
                                 y3="4.26894738"
                                 z3="-2.0061108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.61109454"
                                 y3="3.42961041"
                                 z3="-0.86097788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.12541194"
                                 y3="-3.05087013"
                                 z3="-1.76013861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.56384818"
                                 y3="-1.44540338"
                                 z3="-2.34725546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.21970071"
                                 y3="0.42234722"
                                 z3="-0.01001471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.53292215"
                                 y3="-3.86211783"
                                 z3="0.38411757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.65678883"
                                 y3="0.89787995"
                                 z3="2.30470642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.84951896"
                                 y3="-0.4938159"
                                 z3="3.34823092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.39282581"
                                 y3="1.44908568"
                                 z3="0.60506469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.94687147"
                                 y3="-1.76389118"
                                 z3="3.36685993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.79365305"
                                 y3="1.40396269"
                                 z3="0.06511535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.3487203"
                                 y3="-1.81757044"
                                 z3="2.82354268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.28365997"
                                 y3="-0.23235627"
                                 z3="1.17106349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2009,-1.6234,-1.2667;.7339,.5132,-1.7398;-2.3173,-2.2711,1.4468;3.3759,.9323,-.0867;3.611,1.1707,-1.5466;2.9526,-.1107,-1.1104;4.5454,.5453,.7853;2.3436,1.7658,.6324;4.9656,1.1412,-2.157;1.5223,-.3368,-1.4121;5.8517,2.135,-2.0797;7.189,2.0502,-2.7507;5.5903,3.4086,-1.3352;-.1626,-1.9947,-1.494;-1.0172,-1.8022,-.2913;-1.4554,-.5783,.3106;-1.5755,-2.7867,.4514;-2.2383,-.9261,1.3577;-3.0274,-.1282,2.3332;-4.5067,-.1498,2.0283;-5.0416,.7336,1.0967;-5.3506,-1.0668,2.6424;-6.3924,.7067,.789;-6.7036,-1.0983,2.3361;-7.2283,-.2111,1.4087;2.9178,1.8764,-1.9985;3.5629,-1.0078,-1.1202;5.2692,-.0761,.2601;4.2019,-.0037,1.6637;5.0737,1.4346,1.1353;1.8885,1.2061,1.4517;1.5471,2.1105,-.0224;2.822,2.6472,1.0644;5.2313,.2538,-2.7244;7.9997,2.1657,-2.0272;7.3302,1.1007,-3.2656;7.3112,2.8507,-3.4847;6.3431,3.5658,-.5587;5.6552,4.2689,-2.0061;4.6111,3.4296,-.861;-.1254,-3.0509,-1.7601;-.5638,-1.4454,-2.3473;-1.2197,.4223,-.01;-1.5329,-3.8621,.3841;-2.6568,.8979,2.3047;-2.8495,-.4938,3.3482;-4.3928,1.4491,.6051;-4.9469,-1.7639,3.3669;-6.7937,1.404,.0651;-7.3487,-1.8176,2.8235;-8.2837,-.2324,1.1711;</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="1.20086"
                        y3="-1.623375"
                        z3="-1.266722"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.733853"
                        y3="0.51321"
                        z3="-1.739784"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.317284"
                        y3="-2.271104"
                        z3="1.44678"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.375944"
                        y3="0.932284"
                        z3="-0.086745"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.610981"
                        y3="1.170718"
                        z3="-1.546643"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.95263"
                        y3="-0.110727"
                        z3="-1.110436"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.545417"
                        y3="0.545296"
                        z3="0.785283"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.343617"
                        y3="1.765782"
                        z3="0.632385"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.965635"
                        y3="1.141214"
                        z3="-2.156977"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.522262"
                        y3="-0.336829"
                        z3="-1.412053"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.851662"
                        y3="2.134979"
                        z3="-2.079729"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.188959"
                        y3="2.050235"
                        z3="-2.750731"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.590323"
                        y3="3.408637"
                        z3="-1.335196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.162567"
                        y3="-1.994689"
                        z3="-1.494018"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.017232"
                        y3="-1.802209"
                        z3="-0.291328"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.45543"
                        y3="-0.578317"
                        z3="0.310587"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.575503"
                        y3="-2.78671"
                        z3="0.45138"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.238328"
                        y3="-0.926058"
                        z3="1.357741"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.027418"
                        y3="-0.12824"
                        z3="2.333181"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.506655"
                        y3="-0.149801"
                        z3="2.028295"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.041636"
                        y3="0.733648"
                        z3="1.0967"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.35057"
                        y3="-1.066816"
                        z3="2.642426"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.392396"
                        y3="0.706689"
                        z3="0.789036"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.703574"
                        y3="-1.098289"
                        z3="2.336099"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.228262"
                        y3="-0.211091"
                        z3="1.40874"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.917825"
                        y3="1.876401"
                        z3="-1.998534"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.562854"
                        y3="-1.007755"
                        z3="-1.120224"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.26924"
                        y3="-0.076109"
                        z3="0.260116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.201923"
                        y3="-0.003709"
                        z3="1.663681"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.073686"
                        y3="1.434554"
                        z3="1.135264"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.888492"
                        y3="1.206079"
                        z3="1.451663"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.547127"
                        y3="2.110531"
                        z3="-0.02239"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.821954"
                        y3="2.647156"
                        z3="1.064366"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.231264"
                        y3="0.253785"
                        z3="-2.724419"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.999691"
                        y3="2.165745"
                        z3="-2.027239"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.330159"
                        y3="1.100686"
                        z3="-3.265578"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.311218"
                        y3="2.85072"
                        z3="-3.484681"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.34314"
                        y3="3.565764"
                        z3="-0.558735"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.655172"
                        y3="4.268947"
                        z3="-2.006111"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.611095"
                        y3="3.42961"
                        z3="-0.860978"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.125412"
                        y3="-3.05087"
                        z3="-1.760139"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.563848"
                        y3="-1.445403"
                        z3="-2.347255"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.219701"
                        y3="0.422347"
                        z3="-0.010015"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.532922"
                        y3="-3.862118"
                        z3="0.384118"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.656789"
                        y3="0.89788"
                        z3="2.304706"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.849519"
                        y3="-0.493816"
                        z3="3.348231"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.392826"
                        y3="1.449086"
                        z3="0.605065"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.946871"
                        y3="-1.763891"
                        z3="3.36686"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.793653"
                        y3="1.403963"
                        z3="0.065115"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.34872"
                        y3="-1.81757"
                        z3="2.823543"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.28366"
                        y3="-0.232356"
                        z3="1.171063"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2049.87417285</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3129.60643140</scalar>
                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2408.50267983</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64199148</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.90973293</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448645</scalar>
                  <list id="dftcomponents">
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                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999848386467</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999696772934</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.465713358660</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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17.7698 17.8283 17.9184 18.0111 18.3005 18.4069 18.4922 18.6141 18.7812 18.9791 19.3017 19.4594 19.5820 19.7507 19.8753 19.9667 20.0171 20.2851 20.4260 20.4631 20.5679 20.6653 20.6808 20.8168 21.1075 21.2393 21.3325 21.6881 21.7704 21.8549 22.0605 22.1085 22.2578 22.4567 22.6520 22.9215 22.9254 23.1120 23.2052 23.3394 23.6097 23.6458 23.8320 23.9039 24.0335 24.2002 24.2835 24.3796 24.4739 24.6565 24.8833 25.1529 25.3125 25.5211 25.5744 25.7642 25.8039 26.0658 26.3048 26.5056 26.7341 26.8368 26.9819 27.2110 27.3031 27.3695 27.4936 27.6231 27.6675 27.7649 27.9258 28.1176 28.3178 28.3886 28.4663 28.7196 28.7411 28.8997 29.0083 29.0673 29.1362 29.1823 29.3436 29.3663 29.4289 29.6095 29.6863 29.8003 29.9238 29.9625 30.0850 30.1779 30.4244 30.5700 30.6808 30.8237 31.0027 31.0674 31.3569 31.4819 31.5233 31.6711 31.8944 31.9679 32.2217 32.2390 32.4160 32.5539 32.8095 32.9520 33.0093 33.0569 33.1755 33.3702 33.4248 33.5686 33.8807 33.9605 34.0008 34.1595 34.2071 34.3098 34.5348 34.8446 34.9191 35.1228 35.2438 35.3262 35.4085 35.5354 35.6282 35.6626 35.8301 36.0076 36.2457 36.4088 36.5343 36.7160 36.8666 36.9529 37.1459 37.2442 37.3101 37.5052 37.7470 37.8632 37.9463 38.0575 38.1839 38.2540 38.4191 38.5626 38.6056 38.7563 38.8293 39.0677 39.1003 39.2736 39.3630 39.5762 39.7320 39.8067 39.9200 40.0281 40.1421 40.3970 40.4231 40.5473 40.6742 40.8716 40.9647 41.1592 41.2520 41.4369 41.5645 41.6694 41.7841 41.9003 42.0964 42.2116 42.3186 42.4329 42.4768 42.6191 42.7598 42.8456 42.9471 43.0572 43.1407 43.2887 43.5208 43.7068 43.7833 43.8549 43.9203 44.0998 44.1275 44.4031 44.4487 44.6658 44.8858 44.9726 45.0373 45.2017 45.3123 45.4727 45.5034 45.6224 45.7286 45.8663 46.0260 46.0670 46.2807 46.3828 46.6500 46.6840 46.9288 47.0640 47.1550 47.3373 47.7073 47.9211 48.0422 48.1045 48.3547 48.4631 48.7795 48.8501 48.9548 49.0313 49.3379 49.4082 49.6445 49.8324 49.9912 50.2234 50.3125 50.3747 50.5638 50.9323 51.2375 51.3941 51.7715 51.9075 52.1698 52.3460 52.8163 53.0410 53.1693 53.5474 53.8335 54.0893 54.3711 54.6709 54.8205 55.0706 55.3107 55.4810 55.7628 56.1019 56.2833 56.3665 56.6614 56.8641 57.3355 57.3684 57.6003 57.7003 57.9527 58.2373 58.3558 58.5397 58.7575 59.0714 59.1891 59.4159 59.7730 59.9152 60.0860 60.4420 60.4987 61.0672 61.1282 61.2735 61.3618 61.6246 61.7786 62.3624 62.6487 62.9006 62.9744 63.0389 63.1794 63.5807 63.9700 64.0986 64.8405 64.9530 65.0921 65.1277 65.9622 66.1300 66.4928 66.8354 66.9107 67.1803 67.4162 67.5837 67.8311 68.2469 68.6100 68.6680 69.0345 69.3597 69.5845 69.9262 70.0643 70.1490 70.2305 70.4281 70.4701 70.7623 70.9702 71.1902 71.3872 71.6645 71.8720 72.1473 72.3481 72.3869 72.7058 72.7692 73.0289 73.2028 73.3868 73.6817 74.1698 74.3564 74.5749 74.7139 74.8589 75.1142 75.3788 75.3877 75.6311 75.8734 76.0860 76.3056 76.4798 76.6451 76.7207 77.0003 77.3559 77.4045 77.5220 77.6207 77.7210 77.7847 77.9813 78.1330 78.2525 78.4698 78.5901 78.7220 78.7856 78.8247 79.1719 79.2401 79.3482 79.4331 79.5159 79.6990 79.7323 79.8719 79.9134 80.0978 80.2920 80.3085 80.5619 80.7774 80.9049 81.2052 81.2583 81.5349 81.6909 81.7656 81.8950 82.0113 82.1154 82.2530 82.4361 82.5532 82.6082 82.7476 82.8381 83.0581 83.1967 83.2516 83.4234 83.4894 83.8022 83.8414 83.9423 84.0434 84.3095 84.3957 84.4277 84.6220 84.7562 84.8628 84.9493 85.0303 85.1405 85.2450 85.3722 85.5024 85.6331 85.7362 85.9087 85.9722 86.1251 86.2880 86.3942 86.5402 86.6798 86.7810 86.9229 87.0979 87.1139 87.2116 87.4626 87.5543 87.6481 87.6931 87.9210 88.2242 88.3777 88.5121 88.6676 88.7527 88.7784 88.8887 89.0030 89.1825 89.2125 89.3771 89.5197 89.6300 89.7966 89.9302 90.0381 90.1219 90.3211 90.4558 90.7323 90.8337 91.1334 91.2747 91.4026 91.4958 91.5814 91.7056 91.8423 91.9612 92.0736 92.2452 92.2940 92.3714 92.4311 92.6856 92.7506 92.8090 93.0679 93.1392 93.2500 93.4124 93.5110 93.5922 93.6659 93.7534 93.8701 94.0466 94.1808 94.2208 94.4477 94.4603 94.6101 94.7668 94.8624 95.1216 95.2233 95.2998 95.3473 95.4438 95.4858 95.6532 95.8032 96.0594 96.3559 96.4715 96.6456 96.6760 96.9233 96.9858 97.0314 97.2053 97.4423 97.4918 97.6143 97.8423 98.0370 98.1061 98.1944 98.2281 98.3411 98.3847 98.6909 98.7945 98.8611 99.0098 99.0464 99.0549 99.3062 99.5207 99.6464 99.7549 99.8522 100.0906 100.1942 100.2860 100.4407 100.5496 100.7103 101.1942 101.3270 101.5488 101.6428 101.7073 101.9687 102.0475 102.2089 102.3882 102.4688 102.5928 102.8503 102.9895 103.0415 103.3391 103.4516 103.6005 103.8483 104.0527 104.1100 104.3632 104.5459 104.6314 104.9465 105.1180 105.2465 105.3699 105.6545 105.7242 105.8432 105.9484 105.9563 106.2290 106.4055 106.5058 106.6400 106.8078 106.9396 106.9885 107.0577 107.3124 107.3801 107.4985 107.8327 108.0118 108.0311 108.2638 108.5590 108.6534 108.6775 108.8535 109.0016 109.1730 109.2956 109.3327 109.4858 109.5408 109.6616 109.8603 109.9202 109.9976 110.2071 110.3242 110.3793 110.6026 110.8119 110.9139 111.1774 111.2957 111.4427 111.7322 111.8072 111.9469 112.1915 112.3062 112.5148 112.6017 112.7562 112.8624 113.0887 113.1411 113.3686 113.4431 113.5466 113.8672 113.9448 114.3728 114.3931 114.5652 114.6389 114.6930 114.7859 115.0387 115.1601 115.3241 115.5378 115.5947 115.7879 115.8594 115.9834 116.1702 116.2863 116.5145 116.5187 116.6801 116.8506 117.1085 117.1552 117.2884 117.3930 117.4408 117.6432 117.7843 118.0170 118.1239 118.2149 118.3189 118.4565 118.5167 118.6761 118.7891 118.9127 119.1122 119.2324 119.2478 119.4750 119.7248 119.9109 120.1705 120.3453 120.3685 120.5679 120.6619 120.6966 120.9819 121.1691 121.2430 121.3235 121.4554 121.7232 122.2089 122.6350 122.7126 122.8058 123.0957 123.3029 123.4370 123.6424 123.9753 124.1256 124.3322 124.7709 124.9197 125.1366 125.2282 125.7210 125.9455 126.0899 126.2699 126.3317 126.5618 126.8847 126.9968 127.3558 127.6322 127.8711 128.1869 128.4035 128.8343 128.9674 129.1464 129.2348 129.2727 129.4064 129.7863 129.8701 130.0947 130.1947 130.4980 130.6898 130.8627 131.0351 131.2557 131.3620 131.4961 131.6241 131.7843 131.8925 132.2567 132.4652 133.0620 133.1504 133.4031 133.4770 133.6781 133.7186 133.9434 134.2332 134.5203 134.6875 134.7985 135.0833 135.2219 135.3214 135.6101 135.8949 136.1292 136.4212 136.8961 137.1031 137.3863 137.7949 138.5653 138.6541 138.7292 139.0112 139.1700 139.5001 139.8650 140.0900 140.1693 140.3783 140.9835 141.1570 141.2208 141.2903 141.6238 141.8951 142.1429 142.3593 142.6366 142.8671 143.0442 143.4978 143.6575 143.9966 144.3027 144.3992 144.5005 144.7716 144.8921 145.0567 145.2707 145.4520 145.5683 145.7080 145.8647 145.8802 146.4099 147.0135 147.0618 147.2502 147.4237 147.7185 148.0603 148.2553 148.3736 148.4999 148.8307 148.9218 149.0232 149.3340 149.4364 149.5481 149.6429 149.9222 150.1081 150.3558 150.4255 150.8684 151.0103 151.3006 151.4772 151.8526 152.0855 152.2965 152.3770 152.5173 152.7719 152.9949 153.3821 153.5168 153.5858 153.9749 154.3813 154.5469 154.6001 155.0597 155.5001 155.6752 156.4745 156.6277 156.8339 157.3350 157.6785 157.7805 158.0928 158.2604 158.8404 159.0014 159.1527 159.3768 159.7841 159.9625 160.1271 160.8516 161.0631 161.2348 161.5236 162.0500 162.1274 162.5631 163.7067 164.5734 165.1663 166.1364 168.1549 168.5525 169.0892 170.1276 171.8816 172.5844 173.1812 176.2703 178.9929 179.4646 179.6848 182.2150 184.5996 185.4906 186.1418 187.0448 188.8204 189.1908 189.5806 190.1213 192.7820 194.3901 196.4248 199.4574 201.7188 204.5241 204.9669 207.0639 618.8408 621.7995 622.7402 626.9874 630.7261 632.7557 634.9271 635.0950 636.3941 637.0939 638.6729 639.2732 639.7909 641.3874 642.9445 643.1489 644.8973 648.0540 650.5810 651.2049 652.2203 659.5093 1200.4440 1206.5025 1210.1471</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 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 H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.259167 -0.404928 -0.254717 0.080757 -0.028112 -0.092570 -0.249455 -0.277049 -0.193244 0.363397 -0.021886 -0.211336 -0.243564 0.057698 -0.062324 -0.273416 -0.037646 0.237563 -0.141242 0.092452 -0.166440 -0.159063 -0.122781 -0.122069 -0.135399 0.108948 0.080536 0.082756 0.098507 0.083909 0.093820 0.099542 0.082390 0.089612 0.083776 0.079230 0.086534 0.087307 0.097660 0.083041 0.092122 0.115214 0.150430 0.133769 0.104890 0.103301 0.108897 0.107235 0.123723 0.123352 0.124042</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 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 H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2592 8.4049 8.2547 5.9192 6.0281 6.0926 6.2495 6.2770 6.1932 5.6366 6.0219 6.2113 6.2436 5.9423 6.0623 6.2734 6.0376 5.7624 6.1412 5.9075 6.1664 6.1591 6.1228 6.1221 6.1354 0.8911 0.9195 0.9172 0.9015 0.9161 0.9062 0.9005 0.9176 0.9104 0.9162 0.9208 0.9135 0.9127 0.9023 0.9170 0.9079 0.8848 0.8496 0.8662 0.8951 0.8967 0.8911 0.8928 0.8763 0.8766 0.8760</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">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 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 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2592 -0.4049 -0.2547 0.0808 -0.0281 -0.0926 -0.2495 -0.2770 -0.1932 0.3634 -0.0219 -0.2113 -0.2436 0.0577 -0.0623 -0.2734 -0.0376 0.2376 -0.1412 0.0925 -0.1664 -0.1591 -0.1228 -0.1221 -0.1354 0.1089 0.0805 0.0828 0.0985 0.0839 0.0938 0.0995 0.0824 0.0896 0.0838 0.0792 0.0865 0.0873 0.0977 0.0830 0.0921 0.1152 0.1504 0.1338 0.1049 0.1033 0.1089 0.1072 0.1237 0.1234 0.1240</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1365 2.0945 2.3121 3.7228 3.8128 3.8657 3.9049 3.9051 3.8591 4.2290 3.7384 3.9390 3.9361 3.9029 3.7464 4.0320 4.0009 3.6050 3.8855 3.6070 4.0051 4.0172 3.9668 3.9552 3.9620 1.0261 1.0339 1.0075 1.0052 1.0020 1.0028 1.0199 1.0041 1.0134 0.9989 1.0106 0.9980 0.9989 1.0036 1.0107 0.9979 1.0047 1.0216 1.0072 1.0101 1.0107 1.0115 1.0142 1.0004 1.0003 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1365 2.0945 2.3121 3.7228 3.8128 3.8657 3.9049 3.9051 3.8591 4.2290 3.7384 3.9390 3.9361 3.9029 3.7464 4.0320 4.0009 3.6050 3.8855 3.6070 4.0051 4.0172 3.9668 3.9552 3.9620 1.0261 1.0339 1.0075 1.0052 1.0020 1.0028 1.0199 1.0041 1.0134 0.9989 1.0106 0.9980 0.9989 1.0036 1.0107 0.9979 1.0047 1.0216 1.0072 1.0101 1.0107 1.0115 1.0142 1.0004 1.0003 1.0000</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="53">1.1809 0.8828 1.9289 1.1479 1.0681 0.9372 0.8646 0.9329 0.9470 0.9381 0.9403 0.9983 1.0394 1.0176 0.9913 0.9927 0.9911 0.9955 0.9900 0.9886 1.8585 1.0020 0.9678 0.9595 0.9845 0.9978 0.9830 0.9888 0.9848 1.0003 0.9110 0.9856 1.0243 1.2498 1.6671 1.6535 0.9306 0.9797 0.9082 0.8551 1.0312 1.0217 1.3657 1.3877 1.4695 0.9773 1.4539 0.9769 1.4223 0.9758 1.4326 0.9763 0.9745</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023190682</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.755449226137</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">29.69435 -29.16533 0.52902 15.90463 -15.99812 -0.09348 -2.07626 2.32632 0.25006</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.59257</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.50619</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
