<?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="-1.00285"
                        y3="1.613925"
                        z3="1.321762"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.304273"
                        y3="1.877866"
                        z3="-0.479159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.754089"
                        y3="2.010621"
                        z3="-2.117353"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.200788"
                        y3="-0.045659"
                        z3="1.132083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.477535"
                        y3="-0.807797"
                        z3="0.062275"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.691511"
                        y3="0.056525"
                        z3="1.02552"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.080544"
                        y3="1.108998"
                        z3="0.718276"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.731167"
                        y3="-0.78631"
                        z3="2.336764"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.308622"
                        y3="-2.273375"
                        z3="0.096622"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.010302"
                        y3="1.267775"
                        z3="0.51626"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.602815"
                        y3="-3.133102"
                        z3="-0.881334"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.36048"
                        y3="-4.6035"
                        z3="-0.712067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.187368"
                        y3="-2.747803"
                        z3="-2.206218"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.182157"
                        y3="2.709284"
                        z3="0.905089"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.788571"
                        y3="2.300457"
                        z3="-0.143608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.979139"
                        y3="1.523781"
                        z3="0.029012"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.709302"
                        y3="2.555307"
                        z3="-1.469463"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.522985"
                        y3="1.380036"
                        z3="-1.201867"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.743133"
                        y3="0.690167"
                        z3="-1.705247"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.486862"
                        y3="0.006532"
                        z3="-0.59153"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.551419"
                        y3="0.634804"
                        z3="0.043676"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.098868"
                        y3="-1.256251"
                        z3="-0.15594"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.219146"
                        y3="0.014449"
                        z3="1.089531"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.762517"
                        y3="-1.879508"
                        z3="0.889445"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.825735"
                        y3="-1.244851"
                        z3="1.515468"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.571486"
                        y3="-0.367702"
                        z3="-0.924428"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.142753"
                        y3="-0.465271"
                        z3="1.802108"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.728974"
                        y3="1.606681"
                        z3="-0.181647"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.092852"
                        y3="0.747172"
                        z3="0.528723"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.141844"
                        y3="1.855612"
                        z3="1.512867"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.870603"
                        y3="-0.101352"
                        z3="3.174863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.698666"
                        y3="-1.238021"
                        z3="2.11065"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.070102"
                        y3="-1.583651"
                        z3="2.673684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.894404"
                        y3="-2.684829"
                        z3="1.012709"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.67056"
                        y3="-4.977817"
                        z3="-1.472746"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.28722"
                        y3="-5.171623"
                        z3="-0.827063"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.941118"
                        y3="-4.841955"
                        z3="0.264735"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.542849"
                        y3="-3.076949"
                        z3="-3.024438"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.346757"
                        y3="-1.678618"
                        z3="-2.319233"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.151594"
                        y3="-3.23944"
                        z3="-2.355091"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.336946"
                        y3="3.022645"
                        z3="1.810582"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.797957"
                        y3="3.542529"
                        z3="0.563227"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.372444"
                        y3="1.125734"
                        z3="0.950394"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.02114"
                        y3="3.077346"
                        z3="-2.065412"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.397982"
                        y3="1.410882"
                        z3="-2.204635"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.461741"
                        y3="-0.040546"
                        z3="-2.470373"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.861388"
                        y3="1.62033"
                        z3="-0.282878"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.266424"
                        y3="-1.7545"
                        z3="-0.638655"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.048708"
                        y3="0.515712"
                        z3="1.570691"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.45062"
                        y3="-2.863347"
                        z3="1.214757"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.346757"
                        y3="-1.731237"
                        z3="2.329517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" 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 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" 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:-1.0029,1.6139,1.3218;-2.3043,1.8779,-.4792;1.7541,2.0106,-2.1174;-4.2008,-.0457,1.1321;-3.4775,-.8078,.0623;-2.6915,.0565,1.0255;-5.0805,1.109,.7183;-4.7312,-.7863,2.3368;-3.3086,-2.2734,.0966;-2.0103,1.2678,.5163;-3.6028,-3.1331,-.8813;-3.3605,-4.6035,-.7121;-4.1874,-2.7478,-2.2062;-.1822,2.7093,.9051;.7886,2.3005,-.1436;1.9791,1.5238,.029;.7093,2.5553,-1.4695;2.523,1.38,-1.2019;3.7431,.6902,-1.7052;4.4869,.0065,-.5915;5.5514,.6348,.0437;4.0989,-1.2563,-.1559;6.2191,.0144,1.0895;4.7625,-1.8795,.8894;5.8257,-1.2449,1.5155;-3.5715,-.3677,-.9244;-2.1428,-.4653,1.8021;-4.729,1.6067,-.1816;-6.0929,.7472,.5287;-5.1418,1.8556,1.5129;-4.8706,-.1014,3.1749;-5.6987,-1.238,2.1107;-4.0701,-1.5837,2.6737;-2.8944,-2.6848,1.0127;-2.6706,-4.9778,-1.4727;-4.2872,-5.1716,-.8271;-2.9411,-4.842,.2647;-3.5428,-3.0769,-3.0244;-4.3468,-1.6786,-2.3192;-5.1516,-3.2394,-2.3551;.3369,3.0226,1.8106;-.798,3.5425,.5632;2.3724,1.1257,.9504;-.0211,3.0773,-2.0654;4.398,1.4109,-2.2046;3.4617,-.0405,-2.4704;5.8614,1.6203,-.2829;3.2664,-1.7545,-.6387;7.0487,.5157,1.5707;4.4506,-2.8633,1.2148;6.3468,-1.7312,2.3295;</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">2068.6350923512 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">7.580e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.316 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">0.271 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.593 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="-1.00285002"
                                 y3="1.61392545"
                                 z3="1.32176158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.30427276"
                                 y3="1.8778661"
                                 z3="-0.47915874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.75408926"
                                 y3="2.01062134"
                                 z3="-2.11735265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.20078752"
                                 y3="-0.04565929"
                                 z3="1.13208346">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.47753467"
                                 y3="-0.80779743"
                                 z3="0.06227517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.69151053"
                                 y3="0.0565252"
                                 z3="1.02551993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.08054372"
                                 y3="1.10899813"
                                 z3="0.7182756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.73116729"
                                 y3="-0.7863096"
                                 z3="2.33676436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.30862152"
                                 y3="-2.27337477"
                                 z3="0.09662213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.01030246"
                                 y3="1.26777457"
                                 z3="0.51625953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.60281495"
                                 y3="-3.13310247"
                                 z3="-0.88133373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.36047962"
                                 y3="-4.60349989"
                                 z3="-0.71206703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.1873683"
                                 y3="-2.74780297"
                                 z3="-2.20621839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.18215655"
                                 y3="2.70928447"
                                 z3="0.90508858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.78857089"
                                 y3="2.30045665"
                                 z3="-0.14360824">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.97913887"
                                 y3="1.52378097"
                                 z3="0.02901233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.70930202"
                                 y3="2.55530672"
                                 z3="-1.4694635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.52298464"
                                 y3="1.38003584"
                                 z3="-1.20186654">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.74313258"
                                 y3="0.69016721"
                                 z3="-1.705247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.48686194"
                                 y3="0.00653187"
                                 z3="-0.59153004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.55141856"
                                 y3="0.63480421"
                                 z3="0.0436763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.09886765"
                                 y3="-1.25625147"
                                 z3="-0.15594006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.21914576"
                                 y3="0.01444892"
                                 z3="1.08953134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.76251679"
                                 y3="-1.87950772"
                                 z3="0.88944538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.82573463"
                                 y3="-1.24485147"
                                 z3="1.51546829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.57148616"
                                 y3="-0.36770168"
                                 z3="-0.92442839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.1427531"
                                 y3="-0.46527138"
                                 z3="1.80210823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.72897414"
                                 y3="1.60668142"
                                 z3="-0.18164715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.09285213"
                                 y3="0.74717201"
                                 z3="0.52872269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.14184381"
                                 y3="1.85561178"
                                 z3="1.5128672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.87060317"
                                 y3="-0.10135165"
                                 z3="3.1748633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.6986664"
                                 y3="-1.23802061"
                                 z3="2.11064995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.0701016"
                                 y3="-1.58365077"
                                 z3="2.67368428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.89440414"
                                 y3="-2.68482912"
                                 z3="1.0127094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.67056044"
                                 y3="-4.9778169"
                                 z3="-1.47274636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.28721986"
                                 y3="-5.17162334"
                                 z3="-0.82706259">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.94111776"
                                 y3="-4.84195499"
                                 z3="0.26473537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.54284915"
                                 y3="-3.07694929"
                                 z3="-3.02443798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.34675715"
                                 y3="-1.6786185"
                                 z3="-2.31923311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.15159449"
                                 y3="-3.2394398"
                                 z3="-2.35509092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.33694584"
                                 y3="3.0226446"
                                 z3="1.81058195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.79795676"
                                 y3="3.54252881"
                                 z3="0.56322723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.37244434"
                                 y3="1.12573397"
                                 z3="0.9503942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.0211401"
                                 y3="3.07734625"
                                 z3="-2.06541241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.39798219"
                                 y3="1.41088221"
                                 z3="-2.20463476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.46174148"
                                 y3="-0.0405463"
                                 z3="-2.4703726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.86138767"
                                 y3="1.62033005"
                                 z3="-0.282878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.26642368"
                                 y3="-1.75449978"
                                 z3="-0.63865509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.04870759"
                                 y3="0.51571167"
                                 z3="1.57069116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.45061998"
                                 y3="-2.86334706"
                                 z3="1.21475709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.3467573"
                                 y3="-1.73123665"
                                 z3="2.32951681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" 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 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" 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:-1.0029,1.6139,1.3218;-2.3043,1.8779,-.4792;1.7541,2.0106,-2.1174;-4.2008,-.0457,1.1321;-3.4775,-.8078,.0623;-2.6915,.0565,1.0255;-5.0805,1.109,.7183;-4.7312,-.7863,2.3368;-3.3086,-2.2734,.0966;-2.0103,1.2678,.5163;-3.6028,-3.1331,-.8813;-3.3605,-4.6035,-.7121;-4.1874,-2.7478,-2.2062;-.1822,2.7093,.9051;.7886,2.3005,-.1436;1.9791,1.5238,.029;.7093,2.5553,-1.4695;2.523,1.38,-1.2019;3.7431,.6902,-1.7052;4.4869,.0065,-.5915;5.5514,.6348,.0437;4.0989,-1.2563,-.1559;6.2191,.0144,1.0895;4.7625,-1.8795,.8894;5.8257,-1.2449,1.5155;-3.5715,-.3677,-.9244;-2.1428,-.4653,1.8021;-4.729,1.6067,-.1816;-6.0929,.7472,.5287;-5.1418,1.8556,1.5129;-4.8706,-.1014,3.1749;-5.6987,-1.238,2.1106;-4.0701,-1.5837,2.6737;-2.8944,-2.6848,1.0127;-2.6706,-4.9778,-1.4727;-4.2872,-5.1716,-.8271;-2.9411,-4.842,.2647;-3.5428,-3.0769,-3.0244;-4.3468,-1.6786,-2.3192;-5.1516,-3.2394,-2.3551;.3369,3.0226,1.8106;-.798,3.5425,.5632;2.3724,1.1257,.9504;-.0211,3.0773,-2.0654;4.398,1.4109,-2.2046;3.4617,-.0405,-2.4704;5.8614,1.6203,-.2829;3.2664,-1.7545,-.6387;7.0487,.5157,1.5707;4.4506,-2.8633,1.2148;6.3468,-1.7312,2.3295;</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="-1.00285"
                        y3="1.613925"
                        z3="1.321762"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.304273"
                        y3="1.877866"
                        z3="-0.479159"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.754089"
                        y3="2.010621"
                        z3="-2.117353"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.200788"
                        y3="-0.045659"
                        z3="1.132083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.477535"
                        y3="-0.807797"
                        z3="0.062275"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.691511"
                        y3="0.056525"
                        z3="1.02552"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.080544"
                        y3="1.108998"
                        z3="0.718276"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.731167"
                        y3="-0.78631"
                        z3="2.336764"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.308622"
                        y3="-2.273375"
                        z3="0.096622"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.010302"
                        y3="1.267775"
                        z3="0.51626"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.602815"
                        y3="-3.133102"
                        z3="-0.881334"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.36048"
                        y3="-4.6035"
                        z3="-0.712067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.187368"
                        y3="-2.747803"
                        z3="-2.206218"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.182157"
                        y3="2.709284"
                        z3="0.905089"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.788571"
                        y3="2.300457"
                        z3="-0.143608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.979139"
                        y3="1.523781"
                        z3="0.029012"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.709302"
                        y3="2.555307"
                        z3="-1.469463"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.522985"
                        y3="1.380036"
                        z3="-1.201867"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.743133"
                        y3="0.690167"
                        z3="-1.705247"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.486862"
                        y3="0.006532"
                        z3="-0.59153"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.551419"
                        y3="0.634804"
                        z3="0.043676"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.098868"
                        y3="-1.256251"
                        z3="-0.15594"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.219146"
                        y3="0.014449"
                        z3="1.089531"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.762517"
                        y3="-1.879508"
                        z3="0.889445"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.825735"
                        y3="-1.244851"
                        z3="1.515468"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.571486"
                        y3="-0.367702"
                        z3="-0.924428"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.142753"
                        y3="-0.465271"
                        z3="1.802108"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.728974"
                        y3="1.606681"
                        z3="-0.181647"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.092852"
                        y3="0.747172"
                        z3="0.528723"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.141844"
                        y3="1.855612"
                        z3="1.512867"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.870603"
                        y3="-0.101352"
                        z3="3.174863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.698666"
                        y3="-1.238021"
                        z3="2.11065"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.070102"
                        y3="-1.583651"
                        z3="2.673684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.894404"
                        y3="-2.684829"
                        z3="1.012709"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.67056"
                        y3="-4.977817"
                        z3="-1.472746"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.28722"
                        y3="-5.171623"
                        z3="-0.827063"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.941118"
                        y3="-4.841955"
                        z3="0.264735"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.542849"
                        y3="-3.076949"
                        z3="-3.024438"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.346757"
                        y3="-1.678618"
                        z3="-2.319233"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.151594"
                        y3="-3.23944"
                        z3="-2.355091"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.336946"
                        y3="3.022645"
                        z3="1.810582"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.797957"
                        y3="3.542529"
                        z3="0.563227"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.372444"
                        y3="1.125734"
                        z3="0.950394"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.02114"
                        y3="3.077346"
                        z3="-2.065412"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.397982"
                        y3="1.410882"
                        z3="-2.204635"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.461741"
                        y3="-0.040546"
                        z3="-2.470373"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.861388"
                        y3="1.62033"
                        z3="-0.282878"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.266424"
                        y3="-1.7545"
                        z3="-0.638655"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.048708"
                        y3="0.515712"
                        z3="1.570691"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.45062"
                        y3="-2.863347"
                        z3="1.214757"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.346757"
                        y3="-1.731237"
                        z3="2.329517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" 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 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" 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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            <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">2068.63509235</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3148.36899379</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
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                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2427.29240594</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64649090</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91258946</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448531</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000131706521</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000131706521</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000263413042</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.468086384452</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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17.7101 17.8303 17.9383 18.1754 18.1998 18.4795 18.7068 18.7695 18.9718 19.1378 19.2670 19.2892 19.5416 19.6254 19.8156 19.9271 19.9831 20.1197 20.2149 20.2784 20.5427 20.6044 20.8303 20.8904 21.0243 21.0838 21.1765 21.3926 21.5704 21.6535 21.8039 22.0457 22.1181 22.1954 22.4375 22.6071 22.7890 23.0989 23.2901 23.4318 23.5198 23.5347 23.7631 23.8570 23.9853 24.1088 24.2117 24.2902 24.5423 24.5983 24.7783 25.0126 25.2172 25.3076 25.3509 25.4346 25.6547 25.7729 26.1043 26.2402 26.3385 26.5727 26.6782 26.9547 27.0725 27.1679 27.2802 27.4870 27.5886 27.8131 27.8740 28.0515 28.0717 28.3323 28.5028 28.6294 28.6425 28.7858 28.8364 29.0044 29.0636 29.1228 29.2248 29.3321 29.4775 29.5729 29.7820 29.8543 29.9087 30.0047 30.0903 30.4181 30.5867 30.6284 30.7462 30.8478 30.9352 31.1857 31.3113 31.4349 31.5740 31.6403 31.7704 31.8405 31.9426 32.0434 32.1992 32.4904 32.5741 32.6742 32.8412 32.9643 33.0675 33.1819 33.2891 33.4441 33.5955 33.6838 33.9532 34.0139 34.2419 34.4448 34.6340 34.7083 34.7682 34.9915 35.0998 35.2282 35.3623 35.4723 35.7083 35.8426 35.9670 36.1350 36.2655 36.4643 36.5800 36.6832 36.7884 36.8991 37.0087 37.1548 37.2536 37.3085 37.5358 37.7194 37.7580 37.9332 38.0063 38.1387 38.3892 38.5722 38.7090 38.7454 38.9367 39.0527 39.0811 39.1354 39.2832 39.3940 39.5951 39.6669 39.8684 40.0052 40.1057 40.2082 40.3129 40.5178 40.8011 40.8428 40.9521 41.0067 41.1314 41.3370 41.4300 41.5707 41.8096 41.9569 42.1499 42.1827 42.3279 42.4936 42.6602 42.7913 42.9516 43.0503 43.1272 43.2198 43.3474 43.4104 43.6395 43.7131 43.8268 43.9227 44.0724 44.1558 44.2117 44.3789 44.4541 44.5331 44.5962 44.8033 45.0946 45.1975 45.2727 45.4085 45.5120 45.7213 45.8785 46.0645 46.0864 46.2208 46.2881 46.4514 46.6514 46.6962 46.9141 46.9885 47.1698 47.3899 47.5683 47.6902 47.7819 47.8400 48.1124 48.4655 48.4959 48.6663 48.7834 49.0125 49.1733 49.2783 49.4105 49.7295 50.0522 50.1983 50.4052 50.4620 50.6243 50.9509 51.2731 51.4383 51.6229 51.8442 51.9138 52.1689 52.3075 52.5414 52.6978 52.8286 53.1817 53.4227 54.1679 54.4428 54.4799 54.9400 55.1721 55.5338 55.6815 56.0538 56.1243 56.2655 56.5548 56.7126 56.9067 57.2928 57.3519 57.7094 57.8308 58.1299 58.2796 58.5592 58.7461 58.8982 59.1532 59.2568 59.4795 59.8759 59.9385 60.2262 60.5005 60.5330 61.2053 61.3385 61.5893 61.8049 62.1828 62.3380 62.6827 62.8285 63.0696 63.3797 63.5577 64.0271 64.1021 64.5896 64.6833 64.7575 64.9932 65.1859 65.4247 65.7676 66.3732 66.4829 66.9948 67.2587 67.3145 67.3222 67.4679 67.7021 68.0654 69.0992 69.2249 69.2782 69.5349 69.6400 70.0175 70.3243 70.4750 70.6378 70.8473 70.9014 70.9743 71.2906 71.6549 71.8636 72.1345 72.2553 72.5016 72.6019 72.7342 72.7775 73.2562 73.3416 73.4818 73.8191 74.2119 74.2852 74.5847 74.6155 74.8269 75.0527 75.1090 75.2576 75.4122 75.8013 75.8740 76.3300 76.4544 76.5541 76.6288 76.7734 76.9285 77.3124 77.3641 77.5015 77.6068 77.7531 78.0157 78.0814 78.2281 78.5109 78.5866 78.6805 78.8289 78.9199 79.2140 79.2478 79.3416 79.3825 79.4935 79.5165 79.6303 79.7256 80.0460 80.2466 80.3098 80.4361 80.6126 80.8016 80.8884 81.0974 81.1526 81.3106 81.3836 81.5200 81.7457 81.9055 82.1969 82.2870 82.4427 82.4851 82.6502 82.7673 82.9175 82.9794 83.1290 83.2813 83.4783 83.6305 83.6879 83.8162 83.8331 84.0515 84.1762 84.2906 84.6069 84.6513 84.8010 84.8736 84.9219 85.0364 85.1666 85.2522 85.3374 85.4745 85.6555 85.7465 85.7939 85.9385 86.0698 86.0968 86.2291 86.3357 86.3891 86.4750 86.8153 86.8203 86.9853 87.0055 87.0749 87.2720 87.3359 87.6215 87.8093 87.9053 87.9973 88.2790 88.3788 88.4801 88.6632 88.7535 88.8004 88.9187 89.0627 89.2717 89.3259 89.4124 89.4820 89.6426 89.8250 89.9433 90.0476 90.1791 90.3415 90.7129 90.7263 90.8841 91.0121 91.1270 91.4705 91.6336 91.8200 91.8990 92.0342 92.1806 92.4044 92.4489 92.5202 92.6704 92.7333 92.9177 93.0133 93.1387 93.1662 93.3449 93.4449 93.4787 93.5907 93.7045 93.8675 94.0081 94.0284 94.1344 94.3247 94.3874 94.4962 94.5858 94.7575 94.8447 94.9297 95.1467 95.2354 95.4818 95.5775 95.5915 95.8503 95.9227 96.0606 96.2753 96.4388 96.6346 96.8810 97.0487 97.1805 97.3048 97.4016 97.4846 97.6045 97.7089 97.9108 97.9907 98.1575 98.2213 98.3822 98.4327 98.6401 98.7180 98.9725 99.1330 99.2053 99.2825 99.3373 99.5087 99.6108 99.7753 99.9405 100.2131 100.3299 100.5062 100.6440 100.9105 101.1159 101.1525 101.3273 101.4414 101.6287 101.8245 101.9165 102.1264 102.2221 102.3032 102.3661 102.6300 102.8485 102.9651 103.0495 103.2224 103.3878 103.5305 103.6922 103.9748 104.0233 104.3114 104.5371 104.7706 104.8156 105.0060 105.1474 105.2926 105.5128 105.6979 105.7937 105.8546 105.9344 106.0861 106.3328 106.5245 106.6340 106.8908 107.0005 107.0231 107.1609 107.1936 107.3970 107.5063 107.6359 107.7628 107.8849 108.0070 108.3080 108.5458 108.7499 108.8443 109.0542 109.1133 109.1973 109.3175 109.3649 109.5628 109.6090 109.7414 109.9580 110.0897 110.3262 110.4541 110.6068 110.7318 110.8554 111.0757 111.1720 111.3011 111.4989 111.6697 111.7253 111.8222 111.8493 111.9825 112.3328 112.3876 112.5051 112.6705 112.6855 113.0069 113.1548 113.4033 113.4989 113.5593 114.0301 114.1723 114.3557 114.3743 114.5692 114.6046 114.7323 114.8215 114.9621 115.0589 115.2603 115.5241 115.5615 115.7573 115.8720 115.9725 116.0224 116.3084 116.4507 116.7015 116.7892 116.8619 116.9563 117.1517 117.3802 117.4142 117.4346 117.5674 117.6886 117.8478 118.0293 118.1778 118.2334 118.3441 118.4137 118.5116 118.7626 118.8173 119.0536 119.2477 119.3831 119.5064 119.7715 120.0211 120.1641 120.2517 120.2979 120.4961 120.5121 120.8186 120.9714 121.1570 121.3586 121.6811 121.8927 122.1554 122.4855 122.6494 122.8298 123.0276 123.2694 123.4933 123.6463 123.7433 123.9764 124.4955 124.6800 124.8046 125.1164 125.3179 125.4987 125.7282 126.0891 126.2421 126.7597 126.8232 126.8711 127.5606 127.7212 127.8025 128.0693 128.2247 128.2868 128.9024 128.9556 129.0507 129.1794 129.3599 129.5131 129.5997 129.7322 129.9481 130.1930 130.2852 130.4532 130.5994 130.7215 131.0093 131.2147 131.5273 131.6563 131.9306 132.0728 132.2287 132.3159 132.4263 132.8532 133.0015 133.2439 133.4402 133.5130 133.7219 133.8407 134.1368 134.2233 134.5634 134.6573 134.9858 135.4512 135.5234 135.9263 136.1558 136.4713 137.0382 137.4156 137.5101 137.9684 138.4428 138.5407 138.8320 138.9704 139.1641 139.5079 140.0422 140.2362 140.2764 140.8765 140.9688 141.1386 141.3725 141.5800 141.7254 141.8184 142.2399 142.6722 142.8499 143.0051 143.1333 143.4596 143.6335 143.8009 144.2251 144.4847 144.6685 144.7604 145.0219 145.1303 145.1955 145.3301 145.7012 145.8487 146.0267 146.1541 146.3389 146.4801 146.5543 147.1868 147.2387 147.5093 147.7876 148.0803 148.1711 148.3299 148.6538 148.9037 149.0344 149.2776 149.4403 149.5956 149.7363 149.9767 150.0502 150.3503 150.7302 151.0868 151.1241 151.2724 151.4106 151.6309 151.9560 152.2458 152.4263 152.6563 152.8153 153.0689 153.3976 153.6188 153.6784 154.0194 154.4432 154.7444 154.8886 155.2481 155.3161 156.5423 156.5927 157.2023 157.2736 157.5531 157.6375 157.7305 157.9072 158.1481 159.0533 159.0735 159.2056 159.4863 159.7231 159.8210 160.1410 161.0822 161.3349 161.3650 161.8234 162.4689 162.8949 163.3807 163.8886 165.0188 165.3071 167.5590 168.0376 168.4885 169.1368 169.8030 171.8647 172.4882 173.3209 176.8548 178.7745 179.2375 180.1711 182.4838 184.7830 185.0571 186.6258 186.8878 188.9169 189.0992 189.2260 189.7026 192.7124 194.0561 196.7717 199.4641 201.5899 204.3959 205.1940 206.9750 620.9577 621.2428 622.3867 627.0902 630.6983 632.8407 634.8200 635.2066 636.7561 637.0160 638.4202 639.4306 639.5542 642.0895 642.7196 643.3858 644.8982 647.4805 650.1768 651.5821 652.2644 659.6486 1200.3024 1206.0458 1209.9058</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">-0.265274 -0.404138 -0.255750 0.093361 0.042410 -0.106837 -0.260737 -0.241682 -0.186395 0.366163 -0.049583 -0.204613 -0.236549 0.063427 -0.092296 -0.247309 0.011447 0.168922 -0.051198 0.016970 -0.148138 -0.160772 -0.123765 -0.120587 -0.127761 0.088056 0.068920 0.100877 0.083633 0.083431 0.090824 0.091410 0.070066 0.071319 0.084194 0.083010 0.076313 0.086063 0.083321 0.084637 0.105238 0.106985 0.136174 0.145075 0.089272 0.096460 0.108433 0.113029 0.124095 0.124789 0.125057</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">8.2653 8.4041 8.2558 5.9066 5.9576 6.1068 6.2607 6.2417 6.1864 5.6338 6.0496 6.2046 6.2365 5.9366 6.0923 6.2473 5.9886 5.8311 6.0512 5.9830 6.1481 6.1608 6.1238 6.1206 6.1278 0.9119 0.9311 0.8991 0.9164 0.9166 0.9092 0.9086 0.9299 0.9287 0.9158 0.9170 0.9237 0.9139 0.9167 0.9154 0.8948 0.8930 0.8638 0.8549 0.9107 0.9035 0.8916 0.8870 0.8759 0.8752 0.8749</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">-0.2653 -0.4041 -0.2558 0.0934 0.0424 -0.1068 -0.2607 -0.2417 -0.1864 0.3662 -0.0496 -0.2046 -0.2365 0.0634 -0.0923 -0.2473 0.0114 0.1689 -0.0512 0.0170 -0.1481 -0.1608 -0.1238 -0.1206 -0.1278 0.0881 0.0689 0.1009 0.0836 0.0834 0.0908 0.0914 0.0701 0.0713 0.0842 0.0830 0.0763 0.0861 0.0833 0.0846 0.1052 0.1070 0.1362 0.1451 0.0893 0.0965 0.1084 0.1130 0.1241 0.1248 0.1251</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1314 2.0974 2.3057 3.7307 3.7771 3.8968 3.9106 3.9151 3.9007 4.2103 3.8194 3.9359 3.9471 3.8781 3.7013 4.0111 3.9763 3.6956 3.8580 3.6730 3.9810 3.9786 3.9610 3.9539 3.9528 1.0374 1.0400 1.0227 1.0012 1.0026 1.0044 1.0044 1.0108 1.0210 0.9981 0.9983 1.0123 0.9992 1.0156 0.9994 0.9916 1.0112 1.0098 1.0134 1.0089 1.0054 1.0114 1.0106 1.0007 1.0003 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1314 2.0974 2.3057 3.7307 3.7771 3.8968 3.9106 3.9151 3.9007 4.2103 3.8194 3.9359 3.9471 3.8781 3.7013 4.0111 3.9763 3.6956 3.8580 3.6730 3.9810 3.9786 3.9610 3.9539 3.9528 1.0374 1.0400 1.0227 1.0012 1.0026 1.0044 1.0044 1.0108 1.0210 0.9981 0.9983 1.0123 0.9992 1.0156 0.9994 0.9916 1.0112 1.0098 1.0134 1.0089 1.0054 1.0114 1.0106 1.0007 1.0003 0.9999</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">1.1702 0.8859 1.9284 1.1426 1.0631 0.8851 0.8826 0.9542 0.9576 0.9244 0.9940 1.0005 1.0322 1.0254 0.9843 0.9912 0.9924 0.9925 0.9945 0.9848 1.8737 0.9662 0.9647 0.9708 0.9834 0.9842 0.9985 0.9854 1.0012 0.9856 0.8957 0.9879 1.0272 1.2283 1.6705 1.6652 0.9478 0.9695 0.9435 0.8465 1.0140 1.0175 1.3835 1.3706 1.4553 0.9795 1.4578 0.9836 1.4301 0.9774 1.4227 0.9768 0.9749</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">-0.021849275</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.755750713246</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-23.57675 23.76935 0.19260 -17.31090 16.84406 -0.46684 2.71495 -2.26593 0.44902</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.67576</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.71765</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
