<?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="1.766287"
                        y3="-2.17896"
                        z3="0.073872"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.03052"
                        y3="-1.280233"
                        z3="-1.839352"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.264114"
                        y3="-2.733929"
                        z3="1.634996"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.933395"
                        y3="1.345047"
                        z3="-0.350644"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.897735"
                        y3="0.999181"
                        z3="-1.443939"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5277"
                        y3="-0.053012"
                        z3="-0.434326"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.408896"
                        y3="2.184666"
                        z3="0.81007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.485725"
                        y3="1.5863"
                        z3="-0.702163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.290849"
                        y3="1.515299"
                        z3="-1.486986"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.696009"
                        y3="-1.207685"
                        z3="-0.838098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.63681"
                        y3="2.757102"
                        z3="-1.828553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.07277"
                        y3="3.182668"
                        z3="-1.880808"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6419"
                        y3="3.815623"
                        z3="-2.19598"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.905963"
                        y3="-3.311233"
                        z3="-0.094061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.484986"
                        y3="-3.00605"
                        z3="0.336321"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.53867"
                        y3="-2.415327"
                        z3="-0.430653"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.996339"
                        y3="-3.174265"
                        z3="1.579147"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.589851"
                        y3="-2.27139"
                        z3="0.408644"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.927118"
                        y3="-1.647052"
                        z3="0.243154"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.001463"
                        y3="-0.288536"
                        z3="0.901801"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.799856"
                        y3="-0.070527"
                        z3="2.016146"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.242153"
                        y3="0.766735"
                        z3="0.404371"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.844053"
                        y3="1.177918"
                        z3="2.622799"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.284094"
                        y3="2.013444"
                        z3="1.005535"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.087023"
                        y3="2.223238"
                        z3="2.119125"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.432101"
                        y3="0.846524"
                        z3="-2.415051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.261919"
                        y3="-0.275729"
                        z3="0.332756"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.789917"
                        y3="2.002145"
                        z3="1.690236"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.338509"
                        y3="3.247377"
                        z3="0.568941"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.444834"
                        y3="1.980243"
                        z3="1.077176"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.164106"
                        y3="1.026945"
                        z3="-1.57755"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.332947"
                        y3="2.647961"
                        z3="-0.91042"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.167916"
                        y3="1.317545"
                        z3="0.130477"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.079979"
                        y3="0.807947"
                        z3="-1.246322"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.25927"
                        y3="4.021652"
                        z3="-1.205451"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.749816"
                        y3="2.373836"
                        z3="-1.60748"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.345026"
                        y3="3.523743"
                        z3="-2.883108"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.75139"
                        y3="4.692128"
                        z3="-1.552297"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.807699"
                        y3="4.162201"
                        z3="-3.219522"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.612134"
                        y3="3.471315"
                        z3="-2.124001"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.343107"
                        y3="-4.084417"
                        z3="0.536835"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.931303"
                        y3="-3.661784"
                        z3="-1.126957"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.498673"
                        y3="-2.127637"
                        z3="-1.467896"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.584277"
                        y3="-3.582799"
                        z3="2.488035"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.706398"
                        y3="-2.300111"
                        z3="0.644654"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.122523"
                        y3="-1.553535"
                        z3="-0.827201"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.392145"
                        y3="-0.88413"
                        z3="2.41755"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.604929"
                        y3="0.606789"
                        z3="-0.457929"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.470084"
                        y3="1.331103"
                        z3="3.492206"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.687846"
                        y3="2.823167"
                        z3="0.604809"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.11989"
                        y3="3.19617"
                        z3="2.591439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" 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 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.7663,-2.179,.0739;1.0305,-1.2802,-1.8394;-2.2641,-2.7339,1.635;1.9334,1.345,-.3506;2.8977,.9992,-1.4439;2.5277,-.053,-.4343;2.4089,2.1847,.8101;.4857,1.5863,-.7022;4.2908,1.5153,-1.487;1.696,-1.2077,-.8381;4.6368,2.7571,-1.8286;6.0728,3.1827,-1.8808;3.6419,3.8156,-2.196;.906,-3.3112,-.0941;-.485,-3.0061,.3363;-1.5387,-2.4153,-.4307;-.9963,-3.1743,1.5791;-2.5899,-2.2714,.4086;-3.9271,-1.6471,.2432;-4.0015,-.2885,.9018;-4.7999,-.0705,2.0161;-3.2422,.7667,.4044;-4.8441,1.1779,2.6228;-3.2841,2.0134,1.0055;-4.087,2.2232,2.1191;2.4321,.8465,-2.4151;3.2619,-.2757,.3328;1.7899,2.0021,1.6902;2.3385,3.2474,.5689;3.4448,1.9802,1.0772;.1641,1.0269,-1.5776;.3329,2.648,-.9104;-.1679,1.3175,.1305;5.08,.8079,-1.2463;6.2593,4.0217,-1.2055;6.7498,2.3738,-1.6075;6.345,3.5237,-2.8831;3.7514,4.6921,-1.5523;3.8077,4.1622,-3.2195;2.6121,3.4713,-2.124;1.3431,-4.0844,.5368;.9313,-3.6618,-1.127;-1.4987,-2.1276,-1.4679;-.5843,-3.5828,2.488;-4.7064,-2.3001,.6447;-4.1225,-1.5535,-.8272;-5.3921,-.8841,2.4175;-2.6049,.6068,-.4579;-5.4701,1.3311,3.4922;-2.6878,2.8232,.6048;-4.1199,3.1962,2.5914;</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">2133.7236149867 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">7.398e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.286 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">0.239 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.530 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="1.7662866"
                                 y3="-2.17896029"
                                 z3="0.0738721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.03052046"
                                 y3="-1.2802327"
                                 z3="-1.83935208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.26411436"
                                 y3="-2.73392931"
                                 z3="1.63499562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.93339488"
                                 y3="1.3450467"
                                 z3="-0.35064408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.89773508"
                                 y3="0.99918087"
                                 z3="-1.4439387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.52769962"
                                 y3="-0.0530122"
                                 z3="-0.43432615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.40889577"
                                 y3="2.18466622"
                                 z3="0.81007026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.48572511"
                                 y3="1.58630012"
                                 z3="-0.70216338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.2908486"
                                 y3="1.51529923"
                                 z3="-1.48698595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.69600884"
                                 y3="-1.20768473"
                                 z3="-0.83809814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.63681044"
                                 y3="2.75710239"
                                 z3="-1.82855319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.07277001"
                                 y3="3.18266793"
                                 z3="-1.8808078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.64190014"
                                 y3="3.81562324"
                                 z3="-2.19598049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.90596274"
                                 y3="-3.31123298"
                                 z3="-0.09406099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.48498617"
                                 y3="-3.00604994"
                                 z3="0.33632116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.53867035"
                                 y3="-2.41532743"
                                 z3="-0.43065269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.99633949"
                                 y3="-3.17426501"
                                 z3="1.57914664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.58985085"
                                 y3="-2.27139006"
                                 z3="0.40864433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.92711783"
                                 y3="-1.64705172"
                                 z3="0.24315416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.00146253"
                                 y3="-0.28853562"
                                 z3="0.90180086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.79985556"
                                 y3="-0.07052706"
                                 z3="2.0161462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.24215289"
                                 y3="0.76673457"
                                 z3="0.40437116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.8440526"
                                 y3="1.17791785"
                                 z3="2.62279879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.28409394"
                                 y3="2.01344359"
                                 z3="1.00553458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.08702333"
                                 y3="2.22323827"
                                 z3="2.11912492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.43210138"
                                 y3="0.84652404"
                                 z3="-2.41505134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.26191865"
                                 y3="-0.27572855"
                                 z3="0.33275641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.78991653"
                                 y3="2.00214465"
                                 z3="1.69023622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.33850919"
                                 y3="3.24737658"
                                 z3="0.56894068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.44483367"
                                 y3="1.98024327"
                                 z3="1.07717607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.164106"
                                 y3="1.02694513"
                                 z3="-1.57754976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.33294651"
                                 y3="2.64796112"
                                 z3="-0.9104205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.16791599"
                                 y3="1.31754526"
                                 z3="0.13047702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.07997941"
                                 y3="0.80794673"
                                 z3="-1.24632216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.25926973"
                                 y3="4.02165186"
                                 z3="-1.20545103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.7498162"
                                 y3="2.37383629"
                                 z3="-1.6074802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.34502568"
                                 y3="3.5237431"
                                 z3="-2.88310768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.75139034"
                                 y3="4.69212843"
                                 z3="-1.55229725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.80769851"
                                 y3="4.16220137"
                                 z3="-3.21952232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.61213411"
                                 y3="3.47131465"
                                 z3="-2.1240014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.34310684"
                                 y3="-4.08441684"
                                 z3="0.53683523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.9313028"
                                 y3="-3.66178386"
                                 z3="-1.12695715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.4986735"
                                 y3="-2.12763719"
                                 z3="-1.46789578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.58427674"
                                 y3="-3.5827992"
                                 z3="2.48803503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.70639782"
                                 y3="-2.30011073"
                                 z3="0.64465428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.12252334"
                                 y3="-1.55353507"
                                 z3="-0.82720066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.39214535"
                                 y3="-0.88413024"
                                 z3="2.41755013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.60492904"
                                 y3="0.60678888"
                                 z3="-0.45792887">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.47008357"
                                 y3="1.33110324"
                                 z3="3.49220552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.68784593"
                                 y3="2.82316672"
                                 z3="0.6048094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.11989045"
                                 y3="3.19616979"
                                 z3="2.59143911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" 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 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.7663,-2.179,.0739;1.0305,-1.2802,-1.8394;-2.2641,-2.7339,1.635;1.9334,1.345,-.3506;2.8977,.9992,-1.4439;2.5277,-.053,-.4343;2.4089,2.1847,.8101;.4857,1.5863,-.7022;4.2908,1.5153,-1.487;1.696,-1.2077,-.8381;4.6368,2.7571,-1.8286;6.0728,3.1827,-1.8808;3.6419,3.8156,-2.196;.906,-3.3112,-.0941;-.485,-3.006,.3363;-1.5387,-2.4153,-.4307;-.9963,-3.1743,1.5791;-2.5899,-2.2714,.4086;-3.9271,-1.6471,.2432;-4.0015,-.2885,.9018;-4.7999,-.0705,2.0161;-3.2422,.7667,.4044;-4.8441,1.1779,2.6228;-3.2841,2.0134,1.0055;-4.087,2.2232,2.1191;2.4321,.8465,-2.4151;3.2619,-.2757,.3328;1.7899,2.0021,1.6902;2.3385,3.2474,.5689;3.4448,1.9802,1.0772;.1641,1.0269,-1.5775;.3329,2.648,-.9104;-.1679,1.3175,.1305;5.08,.8079,-1.2463;6.2593,4.0217,-1.2055;6.7498,2.3738,-1.6075;6.345,3.5237,-2.8831;3.7514,4.6921,-1.5523;3.8077,4.1622,-3.2195;2.6121,3.4713,-2.124;1.3431,-4.0844,.5368;.9313,-3.6618,-1.127;-1.4987,-2.1276,-1.4679;-.5843,-3.5828,2.488;-4.7064,-2.3001,.6447;-4.1225,-1.5535,-.8272;-5.3921,-.8841,2.4176;-2.6049,.6068,-.4579;-5.4701,1.3311,3.4922;-2.6878,2.8232,.6048;-4.1199,3.1962,2.5914;</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="1.766287"
                        y3="-2.17896"
                        z3="0.073872"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.03052"
                        y3="-1.280233"
                        z3="-1.839352"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.264114"
                        y3="-2.733929"
                        z3="1.634996"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.933395"
                        y3="1.345047"
                        z3="-0.350644"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.897735"
                        y3="0.999181"
                        z3="-1.443939"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5277"
                        y3="-0.053012"
                        z3="-0.434326"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.408896"
                        y3="2.184666"
                        z3="0.81007"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.485725"
                        y3="1.5863"
                        z3="-0.702163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.290849"
                        y3="1.515299"
                        z3="-1.486986"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.696009"
                        y3="-1.207685"
                        z3="-0.838098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.63681"
                        y3="2.757102"
                        z3="-1.828553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.07277"
                        y3="3.182668"
                        z3="-1.880808"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6419"
                        y3="3.815623"
                        z3="-2.19598"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.905963"
                        y3="-3.311233"
                        z3="-0.094061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.484986"
                        y3="-3.00605"
                        z3="0.336321"/>
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                        id="a16"
                        x3="-1.53867"
                        y3="-2.415327"
                        z3="-0.430653"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.996339"
                        y3="-3.174265"
                        z3="1.579147"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.589851"
                        y3="-2.27139"
                        z3="0.408644"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.927118"
                        y3="-1.647052"
                        z3="0.243154"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.001463"
                        y3="-0.288536"
                        z3="0.901801"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.799856"
                        y3="-0.070527"
                        z3="2.016146"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.242153"
                        y3="0.766735"
                        z3="0.404371"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.844053"
                        y3="1.177918"
                        z3="2.622799"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.284094"
                        y3="2.013444"
                        z3="1.005535"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.087023"
                        y3="2.223238"
                        z3="2.119125"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.432101"
                        y3="0.846524"
                        z3="-2.415051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.261919"
                        y3="-0.275729"
                        z3="0.332756"/>
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                        id="a28"
                        x3="1.789917"
                        y3="2.002145"
                        z3="1.690236"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.338509"
                        y3="3.247377"
                        z3="0.568941"/>
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                        id="a30"
                        x3="3.444834"
                        y3="1.980243"
                        z3="1.077176"/>
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                        id="a31"
                        x3="0.164106"
                        y3="1.026945"
                        z3="-1.57755"/>
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                        id="a32"
                        x3="0.332947"
                        y3="2.647961"
                        z3="-0.91042"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.167916"
                        y3="1.317545"
                        z3="0.130477"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.079979"
                        y3="0.807947"
                        z3="-1.246322"/>
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                        id="a35"
                        x3="6.25927"
                        y3="4.021652"
                        z3="-1.205451"/>
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                        id="a36"
                        x3="6.749816"
                        y3="2.373836"
                        z3="-1.60748"/>
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                        id="a37"
                        x3="6.345026"
                        y3="3.523743"
                        z3="-2.883108"/>
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                        id="a38"
                        x3="3.75139"
                        y3="4.692128"
                        z3="-1.552297"/>
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                        id="a39"
                        x3="3.807699"
                        y3="4.162201"
                        z3="-3.219522"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.612134"
                        y3="3.471315"
                        z3="-2.124001"/>
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                        id="a41"
                        x3="1.343107"
                        y3="-4.084417"
                        z3="0.536835"/>
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                        id="a42"
                        x3="0.931303"
                        y3="-3.661784"
                        z3="-1.126957"/>
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                        id="a43"
                        x3="-1.498673"
                        y3="-2.127637"
                        z3="-1.467896"/>
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                        id="a44"
                        x3="-0.584277"
                        y3="-3.582799"
                        z3="2.488035"/>
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                        id="a45"
                        x3="-4.706398"
                        y3="-2.300111"
                        z3="0.644654"/>
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                        id="a46"
                        x3="-4.122523"
                        y3="-1.553535"
                        z3="-0.827201"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.392145"
                        y3="-0.88413"
                        z3="2.41755"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.604929"
                        y3="0.606789"
                        z3="-0.457929"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.470084"
                        y3="1.331103"
                        z3="3.492206"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.687846"
                        y3="2.823167"
                        z3="0.604809"/>
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                        id="a51"
                        x3="-4.11989"
                        y3="3.19617"
                        z3="2.591439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" 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 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.73167014</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2133.72361499</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3213.45528513</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5705.82096364</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2492.36567851</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64597974</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91430959</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448162</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999961349739</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999961349739</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999922699479</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.466891951392</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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18.0256 18.1360 18.2083 18.3109 18.4391 18.7372 18.8166 19.0213 19.0820 19.2636 19.5256 19.5648 19.7325 19.8452 19.9093 19.9997 20.1427 20.3254 20.4965 20.6646 20.7616 20.8414 20.9715 21.0898 21.2357 21.4547 21.5039 21.6857 21.7164 21.9637 22.0963 22.2344 22.2891 22.3665 22.7554 22.8541 23.0285 23.2784 23.3448 23.5142 23.6643 23.8230 23.9933 24.1082 24.1733 24.4403 24.5622 24.7116 24.7890 24.9757 25.0674 25.0740 25.3933 25.4284 25.7495 25.8177 26.0229 26.2031 26.3663 26.6190 26.7602 26.9217 27.0408 27.2787 27.3606 27.6717 27.7344 27.7857 27.8613 27.9018 28.1905 28.2905 28.3625 28.5145 28.5756 28.7495 28.8725 28.9690 29.1135 29.2023 29.2554 29.3097 29.5034 29.5487 29.6345 29.7987 29.8331 29.9127 30.0294 30.1780 30.2450 30.5132 30.5460 30.7482 30.8271 31.0198 31.1326 31.2367 31.3817 31.5515 31.6601 31.7550 31.8766 32.0959 32.1574 32.2838 32.5326 32.8441 32.8980 32.9575 32.9969 33.1179 33.2581 33.5426 33.6335 33.8142 34.0133 34.0721 34.1663 34.3284 34.5299 34.7063 34.8048 34.8865 35.0860 35.2013 35.4359 35.4943 35.6582 35.7437 35.8313 35.9622 36.0140 36.2823 36.4617 36.5005 36.6261 36.7572 36.9579 37.0529 37.1802 37.3270 37.4235 37.5787 37.7949 37.9232 38.0187 38.0975 38.1390 38.4741 38.5347 38.6145 38.7731 38.9028 39.0251 39.1765 39.2574 39.3276 39.5125 39.7493 39.9453 40.0149 40.1060 40.2341 40.2981 40.5322 40.6693 40.8679 40.9805 41.1151 41.2048 41.3316 41.3999 41.5214 41.6175 41.8418 41.8674 41.9283 42.2371 42.3488 42.3859 42.5279 42.5960 42.6897 42.7711 42.8834 43.1177 43.2792 43.4163 43.4800 43.5409 43.8038 43.8588 43.9794 44.0932 44.1684 44.3268 44.7829 44.8478 45.0010 45.1513 45.1993 45.2912 45.3530 45.5962 45.6530 45.8081 45.9235 46.0288 46.2698 46.4379 46.4541 46.6055 46.7119 46.8942 46.9893 47.0562 47.2172 47.3204 47.6507 47.8226 47.9471 47.9922 48.3581 48.4667 48.7133 48.8734 49.0840 49.1372 49.1856 49.3902 49.6380 49.9229 49.9737 50.1399 50.3053 50.4693 50.7018 50.7665 50.9917 51.2699 51.5946 51.8501 52.1157 52.4892 52.6828 52.8706 53.1084 53.2331 53.5840 53.6942 54.2039 54.4895 54.6277 54.8340 55.2845 55.5980 55.7263 55.7994 56.0901 56.3963 56.5321 56.5697 56.9141 57.2866 57.3712 57.5108 57.6672 57.9805 58.1271 58.2784 58.4204 58.9735 59.0773 59.3363 59.4942 59.8970 60.0263 60.2438 60.6164 61.0284 61.0588 61.3975 61.5224 61.6275 61.9096 61.9889 62.4593 62.5607 62.8101 63.0601 63.2176 63.2517 63.6458 63.8185 64.4332 64.8123 65.1356 65.2671 65.3373 65.9796 66.2193 66.6948 66.8916 67.0146 67.1116 67.5247 67.5630 67.8063 68.1751 68.5315 68.9352 69.0219 69.4463 69.4801 69.9025 70.1049 70.1706 70.3253 70.5566 70.8875 70.9169 71.0798 71.3343 71.4400 71.8947 72.2180 72.3344 72.5223 72.8275 72.9292 72.9899 73.2866 73.3328 73.8737 73.9088 74.3135 74.4543 74.6718 74.7671 74.9741 75.1292 75.3259 75.4802 75.9043 76.0278 76.1788 76.1946 76.3644 76.5438 76.6461 76.9583 77.2966 77.3870 77.5613 77.6294 77.8151 77.8492 77.9692 78.2678 78.3767 78.4675 78.5541 78.7348 78.7914 79.0478 79.1431 79.3140 79.4161 79.4926 79.5399 79.6616 79.8527 79.9688 80.0947 80.2177 80.3577 80.6037 80.8146 80.8697 81.0342 81.2963 81.3643 81.6004 81.7229 81.9055 82.0667 82.2021 82.3243 82.3639 82.5050 82.6420 82.6822 82.9074 83.0011 83.1319 83.2954 83.3488 83.4451 83.5831 83.6831 83.8862 84.0638 84.1175 84.2148 84.5317 84.5548 84.6331 84.6585 84.8949 85.0712 85.2059 85.2584 85.4144 85.6185 85.6999 85.8179 85.9478 86.0436 86.1211 86.2470 86.2929 86.4254 86.5879 86.6889 86.7735 86.8701 87.0655 87.1619 87.2349 87.3927 87.6819 87.8244 87.9179 88.1191 88.2226 88.3291 88.6134 88.7822 88.7980 88.9308 89.0045 89.0200 89.2935 89.4056 89.4714 89.6043 89.7445 89.8927 89.9615 90.1745 90.3398 90.3978 90.6220 90.7256 90.9156 91.1472 91.1744 91.3669 91.5230 91.6996 91.7786 91.9963 92.0485 92.2270 92.3273 92.4696 92.5154 92.6435 92.7402 92.9468 92.9755 93.1608 93.2658 93.2948 93.3820 93.5155 93.6770 93.8050 93.8903 93.9552 94.0589 94.1363 94.3237 94.4322 94.5951 94.8191 94.9631 95.0297 95.1787 95.3260 95.3973 95.4922 95.5256 95.6890 95.8922 96.1190 96.2591 96.4801 96.5253 96.6423 96.7385 96.9041 96.9758 97.2128 97.2816 97.4674 97.6381 97.6619 97.8352 98.0011 98.0837 98.2203 98.2937 98.3984 98.5081 98.5761 98.8894 98.9397 99.0006 99.1514 99.2789 99.3616 99.4405 99.6485 99.7753 99.9742 100.0856 100.3008 100.3636 100.5330 100.6647 100.7150 101.0601 101.2858 101.5247 101.5913 101.6672 102.0817 102.1834 102.2817 102.3765 102.6411 102.7133 102.9450 103.0427 103.2064 103.2957 103.4360 103.6703 103.8456 103.9853 104.1130 104.2309 104.5549 104.8117 104.9958 105.1492 105.3553 105.5240 105.5454 105.6875 105.7556 105.9987 106.1654 106.2110 106.3585 106.4119 106.6501 106.9332 107.0488 107.2643 107.3189 107.3664 107.5999 107.7136 108.0440 108.0786 108.1692 108.4360 108.5076 108.5407 108.8146 108.9098 109.0125 109.1433 109.2846 109.4479 109.4825 109.7113 109.8051 109.9845 110.0582 110.2493 110.3510 110.5607 110.7360 110.8318 110.8746 111.0321 111.2605 111.3613 111.4950 111.6435 111.8084 112.0354 112.3008 112.3848 112.5424 112.8446 112.8780 112.9668 113.0006 113.2778 113.3825 113.5492 113.6982 113.8319 114.1566 114.3480 114.5625 114.7249 114.7725 114.8359 114.9536 115.0521 115.2590 115.4206 115.5783 115.8310 115.9531 116.0313 116.1130 116.3157 116.4940 116.5546 116.6963 116.7207 117.0491 117.2267 117.3515 117.3702 117.4477 117.5809 117.7491 117.8158 117.9753 118.1387 118.2155 118.3490 118.4902 118.6396 118.7175 118.9621 119.1970 119.2211 119.2819 119.4469 119.6056 119.8704 120.0911 120.2935 120.4198 120.5310 120.6564 120.7244 120.9317 121.0397 121.1941 121.3912 121.4663 121.7924 121.9634 122.1855 122.6852 122.8141 122.9903 123.1422 123.2244 123.6697 123.7364 123.9474 124.1947 124.4350 125.1437 125.2482 125.2590 125.4405 125.6830 125.8493 126.2568 126.2975 126.4153 126.5513 126.5909 127.0745 127.3061 127.6362 128.1959 128.3661 128.6153 128.8072 129.0445 129.0672 129.1113 129.2491 129.5615 129.7314 129.9712 130.2775 130.3977 130.5197 130.7859 130.8992 131.0285 131.2166 131.2689 131.5145 131.6517 131.8783 132.2332 132.3983 132.5474 132.6391 133.2429 133.3705 133.5097 133.6645 133.7729 134.2778 134.3243 134.5587 134.7521 134.9139 135.0420 135.1637 135.4049 135.8137 136.1759 136.3450 136.5158 136.8131 137.0971 137.1924 138.3958 138.5846 138.8378 139.0068 139.0508 139.1912 139.4850 139.8809 140.2375 140.3222 140.7630 141.2391 141.2969 141.3227 141.4865 141.6813 142.2268 142.4678 142.6050 142.9126 143.0047 143.2263 143.4033 143.6756 144.0471 144.4237 144.4841 144.6641 144.7237 144.9697 145.1006 145.2637 145.3821 145.5099 145.6099 145.8917 145.9804 146.3670 146.8887 147.1866 147.1989 147.4265 147.5374 147.9343 148.1781 148.4165 148.6546 148.7629 148.8772 149.1214 149.3231 149.5088 149.5168 149.7584 150.0471 150.1699 150.3408 150.5513 150.8031 151.0189 151.2445 151.5944 151.8800 151.9826 152.0985 152.2839 152.5713 152.8624 152.9279 153.2864 153.4346 153.8999 154.2054 154.6243 154.7482 154.8385 155.1992 155.6437 155.8542 156.6039 156.6988 156.7987 157.3697 157.6754 157.8183 158.2613 158.3083 158.8676 159.1419 159.2257 159.5713 159.9716 160.1364 160.2962 161.0539 161.2463 161.3410 161.5019 162.0669 162.4454 162.6771 163.6035 164.5952 165.2217 166.0363 168.1546 168.5400 169.1482 170.1051 171.9728 172.6174 173.4995 176.3128 179.0006 179.2352 179.9977 182.2274 184.6763 185.4464 186.3101 187.0943 188.8743 189.2524 189.5432 190.1657 192.7117 193.9754 196.6346 199.5287 201.6545 204.5419 205.1654 206.9558 618.5128 621.6102 622.6886 627.0663 630.7670 632.7747 634.9040 635.5567 636.5777 637.2782 638.6564 638.7907 640.2249 641.4470 642.9328 643.1955 644.8206 648.2837 650.6827 651.4003 652.1891 659.5319 1200.4599 1206.4113 1210.4029</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">-0.259125 -0.401953 -0.248281 0.088760 -0.024481 -0.094055 -0.250026 -0.298614 -0.193283 0.370051 -0.020436 -0.210516 -0.246529 0.045539 -0.058654 -0.278823 -0.032315 0.234696 -0.134756 0.070351 -0.146357 -0.173682 -0.121898 -0.129644 -0.132423 0.108348 0.080290 0.100179 0.082697 0.083600 0.103484 0.082754 0.095127 0.088105 0.084134 0.079097 0.086007 0.088097 0.098500 0.084008 0.099843 0.112632 0.146433 0.134223 0.093649 0.112825 0.105210 0.125051 0.122713 0.125474 0.123976</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">8.2591 8.4020 8.2483 5.9112 6.0245 6.0941 6.2500 6.2986 6.1933 5.6299 6.0204 6.2105 6.2465 5.9545 6.0587 6.2788 6.0323 5.7653 6.1348 5.9296 6.1464 6.1737 6.1219 6.1296 6.1324 0.8917 0.9197 0.8998 0.9173 0.9164 0.8965 0.9172 0.9049 0.9119 0.9159 0.9209 0.9140 0.9119 0.9015 0.9160 0.9002 0.8874 0.8536 0.8658 0.9064 0.8872 0.8948 0.8749 0.8773 0.8745 0.8760</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2591 -0.4020 -0.2483 0.0888 -0.0245 -0.0941 -0.2500 -0.2986 -0.1933 0.3701 -0.0204 -0.2105 -0.2465 0.0455 -0.0587 -0.2788 -0.0323 0.2347 -0.1348 0.0704 -0.1464 -0.1737 -0.1219 -0.1296 -0.1324 0.1083 0.0803 0.1002 0.0827 0.0836 0.1035 0.0828 0.0951 0.0881 0.0841 0.0791 0.0860 0.0881 0.0985 0.0840 0.0998 0.1126 0.1464 0.1342 0.0936 0.1128 0.1052 0.1251 0.1227 0.1255 0.1240</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1340 2.1032 2.3127 3.7295 3.8144 3.8506 3.9020 3.9072 3.8654 4.2260 3.7360 3.9376 3.9349 3.9059 3.6984 3.9992 4.0011 3.5894 3.8844 3.6616 4.0005 3.9793 3.9604 3.9602 3.9711 1.0259 1.0346 1.0057 1.0016 1.0077 1.0206 1.0038 1.0010 1.0135 0.9988 1.0105 0.9981 0.9985 1.0038 1.0099 0.9967 1.0055 1.0229 1.0074 1.0146 1.0047 1.0117 1.0017 1.0007 1.0007 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1340 2.1032 2.3127 3.7295 3.8144 3.8506 3.9020 3.9072 3.8654 4.2260 3.7360 3.9376 3.9349 3.9059 3.6984 3.9992 4.0011 3.5894 3.8844 3.6616 4.0005 3.9793 3.9604 3.9602 3.9711 1.0259 1.0346 1.0057 1.0016 1.0077 1.0206 1.0038 1.0010 1.0135 0.9988 1.0105 0.9981 0.9985 1.0038 1.0099 0.9967 1.0055 1.0229 1.0074 1.0146 1.0047 1.0117 1.0017 1.0007 1.0007 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">1.1770 0.8902 1.9472 1.1500 1.0717 0.9396 0.8576 0.9335 0.9508 0.9390 0.9458 0.9986 1.0343 1.0179 0.9931 0.9899 0.9930 0.9865 0.9862 0.9952 1.8592 1.0018 0.9678 0.9565 0.9847 0.9977 0.9825 0.9898 0.9841 1.0010 0.8997 0.9911 1.0310 1.2262 1.6678 1.6369 0.9504 0.9815 0.9031 0.8762 1.0170 1.0308 1.3932 1.3760 1.4486 0.9725 1.4638 0.9630 1.4407 0.9772 1.4238 0.9744 0.9747</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">-0.025142493</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.756812636522</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">18.07824 -17.83363 0.24460 23.91486 -23.60321 0.31165 -5.74332 6.13204 0.38872</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.55504</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.41079</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
