<?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="1.731547"
                        y3="-2.077983"
                        z3="-0.16019"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.879934"
                        y3="-1.030728"
                        z3="-1.946361"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.135869"
                        y3="-2.873544"
                        z3="1.626809"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.632664"
                        y3="1.472051"
                        z3="-0.19842"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.599597"
                        y3="1.32592"
                        z3="-1.337437"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.323194"
                        y3="0.140957"
                        z3="-0.441327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.04467"
                        y3="2.217028"
                        z3="1.049115"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.167728"
                        y3="1.647461"
                        z3="-0.519205"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.939619"
                        y3="1.941808"
                        z3="-1.328991"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.567928"
                        y3="-1.020144"
                        z3="-0.957883"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.513706"
                        y3="2.628477"
                        z3="-2.319327"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.895743"
                        y3="3.19074"
                        z3="-2.162901"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.875083"
                        y3="2.910461"
                        z3="-3.645345"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.895171"
                        y3="-3.217258"
                        z3="-0.388826"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.464958"
                        y3="-2.992243"
                        z3="0.171369"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.571319"
                        y3="-2.321087"
                        z3="-0.440152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.878235"
                        y3="-3.301467"
                        z3="1.423146"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.551924"
                        y3="-2.27344"
                        z3="0.490283"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.886558"
                        y3="-1.618626"
                        z3="0.513056"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.831608"
                        y3="-0.288867"
                        z3="1.228555"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.477293"
                        y3="0.864174"
                        z3="0.536398"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.078587"
                        y3="-0.200554"
                        z3="2.59323"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.373814"
                        y3="2.081168"
                        z3="1.191732"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.974954"
                        y3="1.015434"
                        z3="3.253083"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.622653"
                        y3="2.160147"
                        z3="2.554257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.120888"
                        y3="1.250191"
                        z3="-2.307395"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.088971"
                        y3="-0.111609"
                        z3="0.284137"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.916434"
                        y3="3.292212"
                        z3="0.911709"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.082833"
                        y3="2.043828"
                        z3="1.329379"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.42248"
                        y3="1.91284"
                        z3="1.892374"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.459935"
                        y3="1.24509"
                        z3="0.278405"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.122537"
                        y3="1.164663"
                        z3="-1.448969"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.057979"
                        y3="2.711959"
                        z3="-0.610849"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.516053"
                        y3="1.810895"
                        z3="-0.417664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.894331"
                        y3="4.277469"
                        z3="-2.280411"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.325818"
                        y3="2.960296"
                        z3="-1.188938"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.569563"
                        y3="2.79694"
                        z3="-2.928113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.817116"
                        y3="3.98731"
                        z3="-3.820559"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.475921"
                        y3="2.496699"
                        z3="-4.458554"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.869266"
                        y3="2.509879"
                        z3="-3.741783"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.395255"
                        y3="-4.036441"
                        z3="0.126695"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.854527"
                        y3="-3.459161"
                        z3="-1.451677"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.60829"
                        y3="-1.914351"
                        z3="-1.436749"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.39787"
                        y3="-3.808142"
                        z3="2.24491"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.622964"
                        y3="-2.2734"
                        z3="0.985829"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.212969"
                        y3="-1.474701"
                        z3="-0.518231"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.271726"
                        y3="0.808345"
                        z3="-0.526339"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.350836"
                        y3="-1.090997"
                        z3="3.146896"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.097186"
                        y3="2.96836"
                        z3="0.637019"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.169942"
                        y3="1.068563"
                        z3="4.316227"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.54362"
                        y3="3.109144"
                        z3="3.067968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" 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 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" 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:1.7315,-2.078,-.1602;.8799,-1.0307,-1.9464;-2.1359,-2.8735,1.6268;1.6327,1.4721,-.1984;2.5996,1.3259,-1.3374;2.3232,.141,-.4413;2.0447,2.217,1.0491;.1677,1.6475,-.5192;3.9396,1.9418,-1.329;1.5679,-1.0201,-.9579;4.5137,2.6285,-2.3193;5.8957,3.1907,-2.1629;3.8751,2.9105,-3.6453;.8952,-3.2173,-.3888;-.465,-2.9922,.1714;-1.5713,-2.3211,-.4402;-.8782,-3.3015,1.4231;-2.5519,-2.2734,.4903;-3.8866,-1.6186,.5131;-3.8316,-.2889,1.2286;-3.4773,.8642,.5364;-4.0786,-.2006,2.5932;-3.3738,2.0812,1.1917;-3.975,1.0154,3.2531;-3.6227,2.1601,2.5543;2.1209,1.2502,-2.3074;3.089,-.1116,.2841;1.9164,3.2922,.9117;3.0828,2.0438,1.3294;1.4225,1.9128,1.8924;-.4599,1.2451,.2784;-.1225,1.1647,-1.449;-.058,2.712,-.6108;4.5161,1.8109,-.4177;5.8943,4.2775,-2.2804;6.3258,2.9603,-1.1889;6.5696,2.7969,-2.9281;3.8171,3.9873,-3.8206;4.4759,2.4967,-4.4586;2.8693,2.5099,-3.7418;1.3953,-4.0364,.1267;.8545,-3.4592,-1.4517;-1.6083,-1.9144,-1.4367;-.3979,-3.8081,2.2449;-4.623,-2.2734,.9858;-4.213,-1.4747,-.5182;-3.2717,.8083,-.5263;-4.3508,-1.091,3.1469;-3.0972,2.9684,.637;-4.1699,1.0686,4.3162;-3.5436,3.1091,3.068;</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">2140.2202476467 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">7.390e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.471 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">0.395 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.872 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="1.73154725"
                                 y3="-2.07798318"
                                 z3="-0.16018993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.87993355"
                                 y3="-1.03072849"
                                 z3="-1.94636119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.1358694"
                                 y3="-2.87354392"
                                 z3="1.62680923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.63266406"
                                 y3="1.47205068"
                                 z3="-0.19841973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.59959669"
                                 y3="1.32591955"
                                 z3="-1.33743702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.32319417"
                                 y3="0.14095681"
                                 z3="-0.44132713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.04466973"
                                 y3="2.21702845"
                                 z3="1.0491153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.1677281"
                                 y3="1.64746077"
                                 z3="-0.5192045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.93961868"
                                 y3="1.94180835"
                                 z3="-1.32899074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5679278"
                                 y3="-1.02014447"
                                 z3="-0.95788285">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.51370561"
                                 y3="2.62847731"
                                 z3="-2.31932651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.89574271"
                                 y3="3.19073993"
                                 z3="-2.1629009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.87508264"
                                 y3="2.91046132"
                                 z3="-3.64534535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.8951713"
                                 y3="-3.21725824"
                                 z3="-0.3888259">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.46495756"
                                 y3="-2.99224346"
                                 z3="0.17136876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.57131874"
                                 y3="-2.3210867"
                                 z3="-0.44015219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.87823534"
                                 y3="-3.30146746"
                                 z3="1.42314576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.55192395"
                                 y3="-2.27343968"
                                 z3="0.49028313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.88655847"
                                 y3="-1.61862627"
                                 z3="0.51305633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.83160789"
                                 y3="-0.28886673"
                                 z3="1.22855503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.47729264"
                                 y3="0.86417397"
                                 z3="0.53639753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.07858697"
                                 y3="-0.20055447"
                                 z3="2.5932302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.37381424"
                                 y3="2.08116812"
                                 z3="1.19173213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.97495401"
                                 y3="1.01543386"
                                 z3="3.25308267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.62265269"
                                 y3="2.16014686"
                                 z3="2.55425668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.12088757"
                                 y3="1.25019064"
                                 z3="-2.30739493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.08897104"
                                 y3="-0.11160926"
                                 z3="0.28413679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.91643381"
                                 y3="3.29221229"
                                 z3="0.91170868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.08283279"
                                 y3="2.04382813"
                                 z3="1.32937895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.42247968"
                                 y3="1.91284049"
                                 z3="1.892374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.45993481"
                                 y3="1.24509028"
                                 z3="0.27840516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.12253686"
                                 y3="1.16466282"
                                 z3="-1.44896861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.05797943"
                                 y3="2.71195874"
                                 z3="-0.61084888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.51605269"
                                 y3="1.81089477"
                                 z3="-0.41766393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.89433093"
                                 y3="4.27746881"
                                 z3="-2.28041068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.32581785"
                                 y3="2.96029558"
                                 z3="-1.18893767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.56956285"
                                 y3="2.7969403"
                                 z3="-2.92811254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.81711607"
                                 y3="3.98731013"
                                 z3="-3.82055887">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.47592131"
                                 y3="2.49669865"
                                 z3="-4.45855395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.86926572"
                                 y3="2.50987927"
                                 z3="-3.74178252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.39525475"
                                 y3="-4.03644107"
                                 z3="0.12669547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.85452742"
                                 y3="-3.45916118"
                                 z3="-1.45167728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.6082903"
                                 y3="-1.91435094"
                                 z3="-1.43674896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.39787018"
                                 y3="-3.80814247"
                                 z3="2.2449104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.6229643"
                                 y3="-2.27340015"
                                 z3="0.98582882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.21296926"
                                 y3="-1.4747007"
                                 z3="-0.51823105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.27172595"
                                 y3="0.80834513"
                                 z3="-0.52633906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.35083623"
                                 y3="-1.09099651"
                                 z3="3.14689619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.0971855"
                                 y3="2.96836014"
                                 z3="0.63701914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.16994195"
                                 y3="1.06856305"
                                 z3="4.31622667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.5436205"
                                 y3="3.10914388"
                                 z3="3.06796842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" 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 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" 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:1.7315,-2.078,-.1602;.8799,-1.0307,-1.9464;-2.1359,-2.8735,1.6268;1.6327,1.4721,-.1984;2.5996,1.3259,-1.3374;2.3232,.141,-.4413;2.0447,2.217,1.0491;.1677,1.6475,-.5192;3.9396,1.9418,-1.329;1.5679,-1.0201,-.9579;4.5137,2.6285,-2.3193;5.8957,3.1907,-2.1629;3.8751,2.9105,-3.6453;.8952,-3.2173,-.3888;-.465,-2.9922,.1714;-1.5713,-2.3211,-.4402;-.8782,-3.3015,1.4231;-2.5519,-2.2734,.4903;-3.8866,-1.6186,.5131;-3.8316,-.2889,1.2286;-3.4773,.8642,.5364;-4.0786,-.2006,2.5932;-3.3738,2.0812,1.1917;-3.975,1.0154,3.2531;-3.6227,2.1601,2.5543;2.1209,1.2502,-2.3074;3.089,-.1116,.2841;1.9164,3.2922,.9117;3.0828,2.0438,1.3294;1.4225,1.9128,1.8924;-.4599,1.2451,.2784;-.1225,1.1647,-1.449;-.058,2.712,-.6108;4.5161,1.8109,-.4177;5.8943,4.2775,-2.2804;6.3258,2.9603,-1.1889;6.5696,2.7969,-2.9281;3.8171,3.9873,-3.8206;4.4759,2.4967,-4.4586;2.8693,2.5099,-3.7418;1.3953,-4.0364,.1267;.8545,-3.4592,-1.4517;-1.6083,-1.9144,-1.4367;-.3979,-3.8081,2.2449;-4.623,-2.2734,.9858;-4.213,-1.4747,-.5182;-3.2717,.8083,-.5263;-4.3508,-1.091,3.1469;-3.0972,2.9684,.637;-4.1699,1.0686,4.3162;-3.5436,3.1091,3.068;</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="1.731547"
                        y3="-2.077983"
                        z3="-0.16019"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.879934"
                        y3="-1.030728"
                        z3="-1.946361"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.135869"
                        y3="-2.873544"
                        z3="1.626809"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.632664"
                        y3="1.472051"
                        z3="-0.19842"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.599597"
                        y3="1.32592"
                        z3="-1.337437"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.323194"
                        y3="0.140957"
                        z3="-0.441327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.04467"
                        y3="2.217028"
                        z3="1.049115"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.167728"
                        y3="1.647461"
                        z3="-0.519205"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.939619"
                        y3="1.941808"
                        z3="-1.328991"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.567928"
                        y3="-1.020144"
                        z3="-0.957883"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.513706"
                        y3="2.628477"
                        z3="-2.319327"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.895743"
                        y3="3.19074"
                        z3="-2.162901"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.875083"
                        y3="2.910461"
                        z3="-3.645345"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.895171"
                        y3="-3.217258"
                        z3="-0.388826"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.464958"
                        y3="-2.992243"
                        z3="0.171369"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.571319"
                        y3="-2.321087"
                        z3="-0.440152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.878235"
                        y3="-3.301467"
                        z3="1.423146"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.551924"
                        y3="-2.27344"
                        z3="0.490283"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.886558"
                        y3="-1.618626"
                        z3="0.513056"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.831608"
                        y3="-0.288867"
                        z3="1.228555"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.477293"
                        y3="0.864174"
                        z3="0.536398"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.078587"
                        y3="-0.200554"
                        z3="2.59323"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.373814"
                        y3="2.081168"
                        z3="1.191732"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.974954"
                        y3="1.015434"
                        z3="3.253083"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.622653"
                        y3="2.160147"
                        z3="2.554257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.120888"
                        y3="1.250191"
                        z3="-2.307395"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.088971"
                        y3="-0.111609"
                        z3="0.284137"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.916434"
                        y3="3.292212"
                        z3="0.911709"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.082833"
                        y3="2.043828"
                        z3="1.329379"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.42248"
                        y3="1.91284"
                        z3="1.892374"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.459935"
                        y3="1.24509"
                        z3="0.278405"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.122537"
                        y3="1.164663"
                        z3="-1.448969"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.057979"
                        y3="2.711959"
                        z3="-0.610849"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.516053"
                        y3="1.810895"
                        z3="-0.417664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.894331"
                        y3="4.277469"
                        z3="-2.280411"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.325818"
                        y3="2.960296"
                        z3="-1.188938"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.569563"
                        y3="2.79694"
                        z3="-2.928113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.817116"
                        y3="3.98731"
                        z3="-3.820559"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.475921"
                        y3="2.496699"
                        z3="-4.458554"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.869266"
                        y3="2.509879"
                        z3="-3.741783"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.395255"
                        y3="-4.036441"
                        z3="0.126695"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.854527"
                        y3="-3.459161"
                        z3="-1.451677"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.60829"
                        y3="-1.914351"
                        z3="-1.436749"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.39787"
                        y3="-3.808142"
                        z3="2.24491"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.622964"
                        y3="-2.2734"
                        z3="0.985829"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.212969"
                        y3="-1.474701"
                        z3="-0.518231"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.271726"
                        y3="0.808345"
                        z3="-0.526339"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.350836"
                        y3="-1.090997"
                        z3="3.146896"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.097186"
                        y3="2.96836"
                        z3="0.637019"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.169942"
                        y3="1.068563"
                        z3="4.316227"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.54362"
                        y3="3.109144"
                        z3="3.067968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" 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 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" 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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            </molecule>
            <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">2140.22024765</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3219.95233016</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5718.85456581</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2498.90223566</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64898089</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91689838</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447959</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999999637038</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999999637038</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999999274075</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.468330603760</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.8718 18.1428 18.1978 18.3389 18.4778 18.6635 18.8318 19.0039 19.2370 19.2797 19.3637 19.5481 19.6732 19.9051 20.1118 20.1595 20.2736 20.3449 20.3993 20.5869 20.7393 20.8262 20.9837 21.0475 21.1901 21.2261 21.4829 21.5448 21.6739 21.7960 21.9305 21.9909 22.2970 22.3602 22.4830 22.5966 22.7478 23.0858 23.3091 23.3226 23.5042 23.5992 23.8300 24.0277 24.1037 24.2292 24.4966 24.5770 24.7183 25.0321 25.1697 25.3112 25.3544 25.5155 25.7848 25.8436 26.1036 26.1464 26.3286 26.4189 26.6217 26.7395 27.0054 27.1801 27.2932 27.3954 27.5228 27.6283 27.8008 28.0308 28.1258 28.3317 28.5168 28.5856 28.6850 28.8555 28.9056 29.0224 29.2328 29.2790 29.3242 29.3679 29.3964 29.5092 29.7404 29.7633 29.8348 29.8930 30.0689 30.2353 30.2900 30.3961 30.5586 30.7080 30.8608 31.0252 31.2626 31.2741 31.3943 31.4095 31.6174 31.6463 31.7916 31.9780 32.1256 32.3251 32.5158 32.6095 32.7868 32.9510 32.9902 33.0647 33.1564 33.3334 33.5696 33.6653 33.7510 34.1111 34.1793 34.2589 34.4730 34.5518 34.6695 34.7451 34.8989 35.1635 35.4049 35.5280 35.5868 35.6436 35.9357 36.0363 36.1489 36.2120 36.4550 36.6126 36.6756 36.7359 36.9664 37.0546 37.0773 37.2686 37.4050 37.4502 37.6691 37.7982 37.8992 38.1312 38.2531 38.4143 38.4937 38.5699 38.7987 38.9554 39.0674 39.1300 39.2145 39.4561 39.4897 39.6873 39.7116 39.7778 39.9817 40.1243 40.3170 40.4366 40.7078 40.8297 40.8900 40.9931 41.0704 41.3684 41.4547 41.5598 41.6652 41.8608 42.0208 42.2243 42.2526 42.3817 42.4097 42.5235 42.6407 42.7330 42.8686 42.9630 43.2455 43.2696 43.4287 43.4998 43.7077 43.7854 43.9234 44.0959 44.2269 44.3857 44.5013 44.6475 44.7003 44.7915 45.0475 45.1042 45.2227 45.3850 45.4989 45.7397 45.9031 45.9556 46.1881 46.2701 46.3621 46.4903 46.6569 46.6918 46.7684 46.9780 47.0815 47.1203 47.2907 47.4152 47.4747 47.7329 47.9787 48.1784 48.4624 48.5610 48.6668 48.8949 49.0263 49.1058 49.4006 49.5848 49.7826 49.8643 50.1602 50.3441 50.4386 50.7039 50.8129 51.0668 51.3769 51.6078 51.8564 51.9818 52.2897 52.5122 52.7630 52.8816 53.0957 53.1824 53.6700 53.8219 54.0685 54.4651 54.6687 55.1113 55.3650 55.7675 55.9074 56.1486 56.3670 56.6416 56.9883 56.9982 57.2112 57.2804 57.4884 57.8355 57.9828 58.1881 58.3659 58.6227 58.7202 59.2326 59.3073 59.5632 59.8070 59.9977 60.3812 60.4072 60.6089 60.8842 61.1796 61.6251 61.8710 62.0845 62.1985 62.3526 62.5321 62.8429 63.0381 63.1444 63.4832 63.8959 64.0487 64.6217 64.7395 65.0976 65.2616 65.4825 65.8707 66.2319 66.4976 66.6856 67.0950 67.2172 67.5037 67.5912 67.7961 68.0174 68.4155 68.8022 69.0492 69.2339 69.6157 69.9449 70.1568 70.1776 70.4314 70.5192 70.6129 70.8492 70.9848 71.1222 71.1671 72.0376 72.0904 72.3626 72.4120 72.6766 72.8536 73.0979 73.1636 73.3698 73.5355 74.0069 74.1938 74.4071 74.5469 74.8180 74.9356 75.0769 75.1130 75.3947 75.6512 75.7762 75.9561 76.2598 76.5045 76.6822 76.8300 77.1129 77.1533 77.4522 77.5246 77.6370 77.7651 77.9002 78.0638 78.2797 78.3251 78.5785 78.6830 78.7644 78.8598 79.0341 79.1394 79.1666 79.3721 79.3954 79.5234 79.6785 79.8369 79.9426 80.0396 80.1989 80.3673 80.5014 80.5436 80.6839 80.8654 80.9959 81.2347 81.4084 81.5543 81.8798 82.0600 82.0998 82.2484 82.3998 82.4898 82.6768 82.8142 82.9143 82.9405 83.1182 83.1317 83.2648 83.4764 83.5833 83.7509 83.7995 83.9013 84.0748 84.2876 84.4305 84.5785 84.6232 84.7677 84.8877 84.9352 84.9835 85.2489 85.4418 85.4859 85.5173 85.5491 85.8661 85.9585 86.0515 86.1813 86.2642 86.3634 86.6245 86.6682 86.7405 86.7890 86.8475 87.1270 87.2632 87.4113 87.4270 87.7122 87.8514 87.9777 88.3174 88.3721 88.5204 88.8032 88.8666 88.8910 89.0305 89.1412 89.1922 89.3150 89.4439 89.5731 89.5876 89.7766 89.8976 90.0271 90.0470 90.2981 90.4456 90.7526 90.9726 90.9821 91.1928 91.2533 91.5394 91.6842 91.8536 91.9510 92.0333 92.1094 92.1925 92.5030 92.5508 92.5921 92.7187 92.7446 92.9841 93.1447 93.2880 93.3145 93.3979 93.5231 93.5611 93.6223 93.7487 93.9561 94.0492 94.0892 94.2508 94.4397 94.4876 94.5490 94.6608 94.8991 95.0495 95.1832 95.2734 95.3994 95.4876 95.7111 95.7750 95.9299 96.1047 96.4716 96.5882 96.6493 96.7086 96.8311 96.8886 97.1110 97.4483 97.5420 97.6460 97.7756 97.9240 98.0250 98.1266 98.2292 98.4052 98.5478 98.5781 98.7699 98.9114 99.0205 99.1079 99.3009 99.4044 99.5352 99.5780 99.6447 99.8601 100.0310 100.1409 100.2409 100.3745 100.4021 100.7235 101.0796 101.2572 101.4426 101.5894 101.6802 101.9388 102.1524 102.2101 102.2870 102.4032 102.4270 102.5973 102.6577 103.1059 103.2386 103.3704 103.4582 103.6332 103.6535 103.9707 104.1691 104.4597 104.6567 104.9114 105.0883 105.2462 105.3057 105.3985 105.5953 105.6351 105.8394 105.9284 106.0115 106.1922 106.2852 106.3936 106.5238 106.7458 106.9469 107.0818 107.1970 107.4588 107.5427 107.6006 107.8319 107.9386 108.0744 108.2811 108.5787 108.6660 108.8709 108.9440 109.1586 109.2641 109.3828 109.4432 109.5158 109.6584 109.7851 109.9149 110.0039 110.2128 110.3392 110.4236 110.5803 110.8423 110.8970 111.0105 111.0668 111.2100 111.4361 111.6417 111.7587 111.9619 112.1792 112.3010 112.4188 112.5410 112.6719 112.6955 112.8641 113.0838 113.2282 113.3246 113.5036 113.7295 114.0411 114.2224 114.4669 114.5423 114.7231 114.7713 114.8005 115.0736 115.0946 115.1482 115.4303 115.6551 115.7943 115.9223 115.9596 116.0251 116.3764 116.5558 116.7785 116.8487 116.8755 117.0538 117.1663 117.3855 117.4837 117.5958 117.7358 117.8044 117.9650 117.9812 118.1794 118.2976 118.4390 118.5913 118.7154 118.8550 118.9790 119.0675 119.2370 119.3413 119.4358 119.7240 119.9644 120.1772 120.2344 120.4004 120.5604 120.5719 120.7658 120.8718 120.9322 121.3904 121.6596 121.6745 121.8204 122.2340 122.5729 122.8530 122.9743 123.1252 123.3470 123.5482 123.7243 124.0414 124.2038 124.4258 124.7053 125.0709 125.3752 125.4896 125.8534 126.0912 126.1273 126.3780 126.4064 126.7442 126.9221 127.3566 127.5295 127.7533 127.9152 128.1173 128.1814 128.9335 129.0228 129.1348 129.2255 129.3624 129.6440 129.8543 129.9194 130.0062 130.2224 130.4082 130.6956 130.7966 130.9827 131.1128 131.2668 131.3614 131.8084 132.0636 132.1161 132.2311 132.3555 132.8130 132.9780 133.2468 133.3784 133.4578 133.7898 134.0620 134.3087 134.5815 134.6591 134.8549 135.0200 135.1426 135.4731 135.6107 135.7389 136.1868 136.4920 136.9272 137.1421 137.4099 137.6492 138.0410 138.6987 138.7347 139.1314 139.1773 139.6519 140.0811 140.2131 140.3451 140.6094 140.9538 141.2458 141.3111 141.4949 141.7878 141.8785 141.9575 142.6293 142.7864 143.0143 143.3335 143.5605 143.8087 143.9224 144.3431 144.4167 144.7103 144.8863 144.9713 145.1395 145.3002 145.4104 145.7612 145.8310 146.0727 146.4287 146.4864 146.6088 146.8640 147.4224 147.4543 147.6429 147.8538 148.2487 148.4685 148.5786 148.7049 148.9174 149.0249 149.3306 149.4300 149.5645 149.7937 149.8954 150.0897 150.6445 150.7870 151.0164 151.0825 151.2094 151.5105 151.8184 152.0811 152.2179 152.4120 152.6293 152.8796 153.1342 153.2838 153.6738 153.7842 154.2214 154.3924 154.7578 155.2725 155.3159 155.6392 156.5727 156.6013 156.7415 157.3470 157.6282 157.7438 157.8651 158.0289 158.4458 159.1186 159.1802 159.4630 159.8070 160.0372 160.1363 160.3584 161.2207 161.2866 161.4665 162.1024 162.1524 162.6957 163.7247 164.3016 164.6895 165.4297 167.7612 168.0892 168.5806 169.2640 170.0624 171.9125 172.5986 173.6538 176.4128 179.0983 179.2958 180.0561 182.2385 184.5602 185.4797 186.3880 187.0874 188.8501 189.1562 189.5152 190.2187 192.7708 193.9937 196.6258 199.6441 201.6228 204.5401 205.2124 206.8818 619.4104 621.5064 623.0145 626.8210 630.7564 632.7126 635.0594 635.1799 636.5519 637.1938 638.4148 638.9124 639.8749 641.5223 642.7859 643.6819 644.9212 648.0283 650.4194 651.8080 652.0082 659.5767 1200.6586 1206.2520 1210.5573</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">-0.259766 -0.401690 -0.251972 0.106037 0.046049 -0.089726 -0.249429 -0.286400 -0.186058 0.361278 -0.053116 -0.204302 -0.236779 0.046953 -0.052129 -0.290114 -0.032767 0.242475 -0.133793 0.131637 -0.223490 -0.168817 -0.120927 -0.115205 -0.134546 0.087733 0.069063 0.089753 0.070941 0.095267 0.100440 0.095700 0.085783 0.069738 0.083085 0.076324 0.084266 0.083603 0.086756 0.082694 0.097964 0.113365 0.142596 0.133533 0.104776 0.103624 0.114703 0.109254 0.127901 0.123534 0.124203</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">8.2598 8.4017 8.2520 5.8940 5.9540 6.0897 6.2494 6.2864 6.1861 5.6387 6.0531 6.2043 6.2368 5.9530 6.0521 6.2901 6.0328 5.7575 6.1338 5.8684 6.2235 6.1688 6.1209 6.1152 6.1345 0.9123 0.9309 0.9102 0.9291 0.9047 0.8996 0.9043 0.9142 0.9303 0.9169 0.9237 0.9157 0.9164 0.9132 0.9173 0.9020 0.8866 0.8574 0.8665 0.8952 0.8964 0.8853 0.8907 0.8721 0.8765 0.8758</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">-0.2598 -0.4017 -0.2520 0.1060 0.0460 -0.0897 -0.2494 -0.2864 -0.1861 0.3613 -0.0531 -0.2043 -0.2368 0.0470 -0.0521 -0.2901 -0.0328 0.2425 -0.1338 0.1316 -0.2235 -0.1688 -0.1209 -0.1152 -0.1345 0.0877 0.0691 0.0898 0.0709 0.0953 0.1004 0.0957 0.0858 0.0697 0.0831 0.0763 0.0843 0.0836 0.0868 0.0827 0.0980 0.1134 0.1426 0.1335 0.1048 0.1036 0.1147 0.1093 0.1279 0.1235 0.1242</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1319 2.1019 2.3090 3.7422 3.7861 3.8797 3.9088 3.9224 3.9030 4.2307 3.8258 3.9343 3.9456 3.9070 3.7111 4.0110 3.9967 3.5803 3.8806 3.5519 3.9834 4.0255 3.9263 3.9510 3.9645 1.0349 1.0387 1.0043 1.0109 1.0044 0.9927 1.0222 1.0022 1.0216 0.9981 1.0124 0.9981 0.9993 0.9989 1.0162 0.9968 1.0063 1.0248 1.0070 1.0125 1.0109 1.0084 1.0149 0.9980 0.9999 0.9995</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1319 2.1019 2.3090 3.7422 3.7861 3.8797 3.9088 3.9224 3.9030 4.2307 3.8258 3.9343 3.9456 3.9070 3.7111 4.0110 3.9967 3.5803 3.8806 3.5519 3.9834 4.0255 3.9263 3.9510 3.9645 1.0349 1.0387 1.0043 1.0109 1.0044 0.9927 1.0222 1.0022 1.0216 0.9981 1.0124 0.9981 0.9993 0.9989 1.0162 0.9968 1.0063 1.0248 1.0070 1.0125 1.0109 1.0084 1.0149 0.9980 0.9999 0.9995</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">1.1720 0.8891 1.9429 1.1472 1.0633 0.8924 0.8727 0.9547 0.9588 0.9312 0.9949 0.9977 1.0406 1.0179 0.9938 0.9869 0.9924 0.9893 0.9835 0.9867 1.8774 0.9636 0.9627 0.9713 0.9842 0.9987 0.9834 0.9862 0.9850 1.0011 0.9064 0.9910 1.0288 1.2322 1.6645 1.6320 0.9534 0.9819 0.9035 0.8513 1.0252 1.0333 1.3390 1.3891 1.4447 0.9946 1.4542 0.9773 1.4217 0.9813 1.4314 0.9767 0.9757</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">-0.024485710</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.756568220229</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">17.36714 -17.20345 0.16369 22.28693 -22.08877 0.19816 -7.39877 7.79089 0.39211</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.46884</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.19170</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
