<?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="57">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 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="57">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.028286"
                        y3="-1.610802"
                        z3="0.114576"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.960903"
                        y3="1.180147"
                        z3="-0.657411"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.649506"
                        y3="-3.320549"
                        z3="0.526003"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.084262"
                        y3="1.561365"
                        z3="1.288498"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.929027"
                        y3="-0.228297"
                        z3="-0.208013"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.655673"
                        y3="0.596302"
                        z3="0.85275"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.726825"
                        y3="0.071023"
                        z3="-1.477317"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.133436"
                        y3="0.374149"
                        z3="0.523786"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.188712"
                        y3="0.171415"
                        z3="-1.007487"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.456481"
                        y3="-0.017742"
                        z3="-0.28649"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.78377"
                        y3="-1.132693"
                        z3="-0.012518"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.801973"
                        y3="-2.169649"
                        z3="0.250867"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.672213"
                        y3="-1.325805"
                        z3="0.001405"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.050842"
                        y3="3.356946"
                        z3="-0.080621"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.804065"
                        y3="2.730556"
                        z3="-0.718428"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.001814"
                        y3="1.785361"
                        z3="0.123897"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.338131"
                        y3="-1.512519"
                        z3="1.219674"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.390591"
                        y3="-1.26479"
                        z3="-1.195631"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.709005"
                        y3="4.212894"
                        z3="-1.167434"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.683708"
                        y3="4.257655"
                        z3="1.099125"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.038482"
                        y3="2.273633"
                        z3="0.357818"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.721209"
                        y3="-1.607836"
                        z3="1.217273"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.777814"
                        y3="-1.369926"
                        z3="-1.152895"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.461038"
                        y3="-1.531623"
                        z3="0.042287"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.576869"
                        y3="-1.60086"
                        z3="2.508273"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.701104"
                        y3="-1.104454"
                        z3="-2.521554"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.957966"
                        y3="-1.626544"
                        z3="0.078786"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.385047"
                        y3="1.647811"
                        z3="0.727054"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.376336"
                        y3="0.304083"
                        z3="1.865188"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.563402"
                        y3="-0.687146"
                        z3="-2.243614"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.387301"
                        y3="1.024763"
                        z3="-1.88658"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.751558"
                        y3="1.207343"
                        z3="0.857122"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.496982"
                        y3="-0.515938"
                        z3="1.036944"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.740532"
                        y3="-0.733875"
                        z3="-1.256786"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.69781"
                        y3="0.995889"
                        z3="-1.506438"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.093103"
                        y3="2.18473"
                        z3="-1.622655"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.125199"
                        y3="3.519343"
                        z3="-1.065537"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.000024"
                        y3="3.611594"
                        z3="-2.031519"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.610516"
                        y3="4.693556"
                        z3="-0.784577"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.041522"
                        y3="5.002077"
                        z3="-1.521012"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.253601"
                        y3="3.697218"
                        z3="1.926474"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.572526"
                        y3="4.768702"
                        z3="1.473658"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.968077"
                        y3="5.028143"
                        z3="0.802189"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.288087"
                        y3="1.603052"
                        z3="-0.467409"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.967992"
                        y3="2.729846"
                        z3="0.703688"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.650815"
                        y3="1.660307"
                        z3="1.169498"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.237567"
                        y3="-1.740648"
                        z3="2.161861"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.335746"
                        y3="-1.328434"
                        z3="-2.081996"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.000935"
                        y3="-2.524446"
                        z3="2.558561"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.251641"
                        y3="-1.586449"
                        z3="3.362982"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.116576"
                        y3="-0.767448"
                        z3="2.620328"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.346542"
                        y3="-0.084588"
                        z3="-2.683536"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.37875"
                        y3="-1.34233"
                        z3="-3.340536"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.164373"
                        y3="-1.761219"
                        z3="-2.60989"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.284318"
                        y3="-2.601566"
                        z3="0.443946"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.395072"
                        y3="-1.481726"
                        z3="-0.908353"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.385711"
                        y3="-0.874268"
                        z3="0.743074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
               </bondArray>
               <formula concise="C23H30O4">
                  <atomArray count="23 30 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.24369999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,19,20,21,8,9,6,7,22,23,15,24,17,18,16,13,11,10,12,14,5,4,3,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:57nOOO1O1CCCCCC3C3C3C3CCC3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s10;s1s3s11;s11;;s14;s2s4s15;s13;s13;s14;s14;s14;s17;s18;s22s23;s17;s18;s24;s6;s6;s7;s7;s8;s8;s9;s9;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-3.0283,-1.6108,.1146;-.9609,1.1801,-.6574;-1.6495,-3.3205,.526;.0843,1.5614,1.2885;-2.929,-.2283,-.208;-3.6557,.5963,.8528;-3.7268,.071,-1.4773;-5.1334,.3741,.5238;-5.1887,.1714,-1.0075;-1.4565,-.0177,-.2865;-.7838,-1.1327,-.0125;-1.802,-2.1696,.2509;.6722,-1.3258,.0014;2.0508,3.3569,-.0806;.8041,2.7306,-.7184;-.0018,1.7854,.1239;1.3381,-1.5125,1.2197;1.3906,-1.2648,-1.1956;2.709,4.2129,-1.1674;1.6837,4.2577,1.0991;3.0385,2.2736,.3578;2.7212,-1.6078,1.2173;2.7778,-1.3699,-1.1529;3.461,-1.5316,.0423;.5769,-1.6009,2.5083;.7011,-1.1045,-2.5216;4.958,-1.6265,.0788;-3.385,1.6478,.7271;-3.3763,.3041,1.8652;-3.5634,-.6871,-2.2436;-3.3873,1.0248,-1.8866;-5.7516,1.2073,.8571;-5.497,-.5159,1.0369;-5.7405,-.7339,-1.2568;-5.6978,.9959,-1.5064;1.0931,2.1847,-1.6227;.1252,3.5193,-1.0655;3,3.6116,-2.0315;3.6105,4.6936,-.7846;2.0415,5.0021,-1.521;1.2536,3.6972,1.9265;2.5725,4.7687,1.4737;.9681,5.0281,.8022;3.2881,1.6031,-.4674;3.968,2.7298,.7037;2.6508,1.6603,1.1695;3.2376,-1.7406,2.1619;3.3357,-1.3284,-2.082;-.0009,-2.5244,2.5586;1.2516,-1.5864,3.363;-.1166,-.7674,2.6203;.3465,-.0846,-2.6835;1.3787,-1.3423,-3.3405;-.1644,-1.7612,-2.6099;5.2843,-2.6016,.4439;5.3951,-1.4817,-.9084;5.3857,-.8743,.7431;</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">1653</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1257</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2708.5565897684 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">2.687e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.406 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">0.337 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750 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="-3.02828551"
                                 y3="-1.61080168"
                                 z3="0.11457556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.96090347"
                                 y3="1.18014685"
                                 z3="-0.65741073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.6495057"
                                 y3="-3.32054881"
                                 z3="0.52600325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.08426193"
                                 y3="1.56136549"
                                 z3="1.28849822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.92902734"
                                 y3="-0.22829743"
                                 z3="-0.20801293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.65567321"
                                 y3="0.59630179"
                                 z3="0.85274956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.72682549"
                                 y3="0.07102283"
                                 z3="-1.47731715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.13343557"
                                 y3="0.37414872"
                                 z3="0.52378605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.18871218"
                                 y3="0.17141543"
                                 z3="-1.00748732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.45648116"
                                 y3="-0.01774196"
                                 z3="-0.28649007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.78377042"
                                 y3="-1.13269284"
                                 z3="-0.01251796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.80197253"
                                 y3="-2.16964908"
                                 z3="0.25086671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.67221308"
                                 y3="-1.32580513"
                                 z3="0.00140515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.05084243"
                                 y3="3.35694573"
                                 z3="-0.08062111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.80406513"
                                 y3="2.73055575"
                                 z3="-0.71842763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.00181356"
                                 y3="1.78536057"
                                 z3="0.12389681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.33813136"
                                 y3="-1.51251937"
                                 z3="1.21967428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.39059123"
                                 y3="-1.26478957"
                                 z3="-1.19563094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.70900535"
                                 y3="4.21289418"
                                 z3="-1.16743441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.68370761"
                                 y3="4.25765521"
                                 z3="1.09912494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.03848178"
                                 y3="2.27363333"
                                 z3="0.35781798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.7212088"
                                 y3="-1.60783595"
                                 z3="1.21727339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.77781407"
                                 y3="-1.3699256"
                                 z3="-1.15289528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.46103754"
                                 y3="-1.53162252"
                                 z3="0.04228685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.5768695"
                                 y3="-1.60085989"
                                 z3="2.50827338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.7011044"
                                 y3="-1.10445446"
                                 z3="-2.52155433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.95796573"
                                 y3="-1.62654374"
                                 z3="0.07878645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.38504658"
                                 y3="1.64781111"
                                 z3="0.72705364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.37633633"
                                 y3="0.30408341"
                                 z3="1.86518821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.56340222"
                                 y3="-0.68714599"
                                 z3="-2.24361381">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.38730093"
                                 y3="1.02476301"
                                 z3="-1.88658043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.75155849"
                                 y3="1.20734319"
                                 z3="0.8571221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.49698163"
                                 y3="-0.51593777"
                                 z3="1.03694397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.74053165"
                                 y3="-0.73387507"
                                 z3="-1.25678609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.69780995"
                                 y3="0.99588924"
                                 z3="-1.50643818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.09310285"
                                 y3="2.18472958"
                                 z3="-1.62265523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.12519939"
                                 y3="3.5193427"
                                 z3="-1.06553677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.00002363"
                                 y3="3.61159362"
                                 z3="-2.03151899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.61051568"
                                 y3="4.69355622"
                                 z3="-0.78457677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.04152153"
                                 y3="5.0020766"
                                 z3="-1.5210116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.25360058"
                                 y3="3.69721836"
                                 z3="1.92647424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.57252569"
                                 y3="4.76870228"
                                 z3="1.47365765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.96807728"
                                 y3="5.02814292"
                                 z3="0.80218945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.28808683"
                                 y3="1.60305243"
                                 z3="-0.4674087">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.96799168"
                                 y3="2.72984618"
                                 z3="0.7036884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.65081502"
                                 y3="1.66030678"
                                 z3="1.16949754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.23756749"
                                 y3="-1.7406483"
                                 z3="2.1618606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.3357457"
                                 y3="-1.32843373"
                                 z3="-2.08199641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.00093542"
                                 y3="-2.52444608"
                                 z3="2.5585608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.25164147"
                                 y3="-1.58644896"
                                 z3="3.36298246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.11657557"
                                 y3="-0.76744838"
                                 z3="2.62032767">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.34654159"
                                 y3="-0.08458766"
                                 z3="-2.68353625">
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                           </atom>
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                                 id="a53"
                                 x3="1.37875046"
                                 y3="-1.34233026"
                                 z3="-3.34053581">
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.16437285"
                                 y3="-1.7612191"
                                 z3="-2.60988982">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
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                                 id="a55"
                                 x3="5.28431848"
                                 y3="-2.60156615"
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.39507206"
                                 y3="-1.48172557"
                                 z3="-0.90835329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
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                                 id="a57"
                                 x3="5.38571104"
                                 y3="-0.87426838"
                                 z3="0.74307414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                        </bondArray>
                        <formula concise="C23H30O4">
                           <atomArray count="23 30 4" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.24369999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,19,20,21,8,9,6,7,22,23,15,24,17,18,16,13,11,10,12,14,5,4,3,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:57nOOO1O1CCCCCC3C3C3C3CCC3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s10;s1s3s11;s11;;s14;s2s4s15;s13;s13;s14;s14;s14;s17;s18;s22s23;s17;s18;s24;s6;s6;s7;s7;s8;s8;s9;s9;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-3.0283,-1.6108,.1146;-.9609,1.1801,-.6574;-1.6495,-3.3205,.526;.0843,1.5614,1.2885;-2.929,-.2283,-.208;-3.6557,.5963,.8527;-3.7268,.071,-1.4773;-5.1334,.3741,.5238;-5.1887,.1714,-1.0075;-1.4565,-.0177,-.2865;-.7838,-1.1327,-.0125;-1.802,-2.1696,.2509;.6722,-1.3258,.0014;2.0508,3.3569,-.0806;.8041,2.7306,-.7184;-.0018,1.7854,.1239;1.3381,-1.5125,1.2197;1.3906,-1.2648,-1.1956;2.709,4.2129,-1.1674;1.6837,4.2577,1.0991;3.0385,2.2736,.3578;2.7212,-1.6078,1.2173;2.7778,-1.3699,-1.1529;3.461,-1.5316,.0423;.5769,-1.6009,2.5083;.7011,-1.1045,-2.5216;4.958,-1.6265,.0788;-3.385,1.6478,.7271;-3.3763,.3041,1.8652;-3.5634,-.6871,-2.2436;-3.3873,1.0248,-1.8866;-5.7516,1.2073,.8571;-5.497,-.5159,1.0369;-5.7405,-.7339,-1.2568;-5.6978,.9959,-1.5064;1.0931,2.1847,-1.6227;.1252,3.5193,-1.0655;3,3.6116,-2.0315;3.6105,4.6936,-.7846;2.0415,5.0021,-1.521;1.2536,3.6972,1.9265;2.5725,4.7687,1.4737;.9681,5.0281,.8022;3.2881,1.6031,-.4674;3.968,2.7298,.7037;2.6508,1.6603,1.1695;3.2376,-1.7406,2.1619;3.3357,-1.3284,-2.082;-.0009,-2.5244,2.5586;1.2516,-1.5864,3.363;-.1166,-.7674,2.6203;.3465,-.0846,-2.6835;1.3788,-1.3423,-3.3405;-.1644,-1.7612,-2.6099;5.2843,-2.6016,.4439;5.3951,-1.4817,-.9084;5.3857,-.8743,.7431;</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">
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                        y3="-1.610802"
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                        z3="-1.477317"/>
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                        z3="-1.007487"/>
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                        id="a11"
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                        y3="-1.132693"
                        z3="-0.012518"/>
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                        id="a12"
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                        x3="1.338131"
                        y3="-1.512519"
                        z3="1.219674"/>
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                        x3="2.709005"
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                        z3="-1.167434"/>
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                        x3="1.683708"
                        y3="4.257655"
                        z3="1.099125"/>
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                        id="a21"
                        x3="3.038482"
                        y3="2.273633"
                        z3="0.357818"/>
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                        id="a22"
                        x3="2.721209"
                        y3="-1.607836"
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                        x3="3.461038"
                        y3="-1.531623"
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                        y3="-1.104454"
                        z3="-2.521554"/>
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                        y3="-1.626544"
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                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
               </bondArray>
               <formula concise="C23H30O4">
                  <atomArray count="23 30 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.24369999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,25,26,19,20,21,8,9,6,7,22,23,15,24,17,18,16,13,11,10,12,14,5,4,3,2,1/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(15,16)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:57nOOO1O1CCCCCC3C3C3C3CCC3C3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s5;s10;s1s3s11;s11;;s14;s2s4s15;s13;s13;s14;s14;s14;s17;s18;s22s23;s17;s18;s24;s6;s6;s7;s7;s8;s8;s9;s9;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-3.0283,-1.6108,.1146;-.9609,1.1801,-.6574;-1.6495,-3.3205,.526;.0843,1.5614,1.2885;-2.929,-.2283,-.208;-3.6557,.5963,.8528;-3.7268,.071,-1.4773;-5.1334,.3741,.5238;-5.1887,.1714,-1.0075;-1.4565,-.0177,-.2865;-.7838,-1.1327,-.0125;-1.802,-2.1696,.2509;.6722,-1.3258,.0014;2.0508,3.3569,-.0806;.8041,2.7306,-.7184;-.0018,1.7854,.1239;1.3381,-1.5125,1.2197;1.3906,-1.2648,-1.1956;2.709,4.2129,-1.1674;1.6837,4.2577,1.0991;3.0385,2.2736,.3578;2.7212,-1.6078,1.2173;2.7778,-1.3699,-1.1529;3.461,-1.5316,.0423;.5769,-1.6009,2.5083;.7011,-1.1045,-2.5216;4.958,-1.6265,.0788;-3.385,1.6478,.7271;-3.3763,.3041,1.8652;-3.5634,-.6871,-2.2436;-3.3873,1.0248,-1.8866;-5.7516,1.2073,.8571;-5.497,-.5159,1.0369;-5.7405,-.7339,-1.2568;-5.6978,.9959,-1.5064;1.0931,2.1847,-1.6227;.1252,3.5193,-1.0655;3,3.6116,-2.0315;3.6105,4.6936,-.7846;2.0415,5.0021,-1.521;1.2536,3.6972,1.9265;2.5725,4.7687,1.4737;.9681,5.0281,.8022;3.2881,1.6031,-.4674;3.968,2.7298,.7037;2.6508,1.6603,1.1695;3.2376,-1.7406,2.1619;3.3357,-1.3284,-2.082;-.0009,-2.5244,2.5586;1.2516,-1.5864,3.363;-.1166,-.7674,2.6203;.3465,-.0846,-2.6835;1.3787,-1.3423,-3.3405;-.1644,-1.7612,-2.6099;5.2843,-2.6016,.4439;5.3951,-1.4817,-.9084;5.3857,-.8743,.7431;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1195.57583081</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2708.55658977</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3904.13242058</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7010.85711508</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3106.72469450</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2385.83141173</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1190.25558092</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00446984</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.000154709935</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">100.000154709935</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">200.000309419869</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-117.208532182976</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                  </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="57">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 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="57">-0.264867 -0.319835 -0.313840 -0.318443 0.353520 -0.195889 -0.195330 -0.139461 -0.135391 0.159154 -0.150694 0.309137 0.197779 0.229171 -0.257501 0.359429 -0.065426 -0.116772 -0.302406 -0.306944 -0.334465 -0.123268 -0.119679 -0.002100 -0.237467 -0.247268 -0.222003 0.079222 0.090230 0.087826 0.084979 0.076108 0.091183 0.084922 0.072475 0.105389 0.117898 0.089695 0.089734 0.088194 0.110870 0.087695 0.082065 0.085290 0.092800 0.111495 0.088698 0.085646 0.119532 0.076790 0.097958 0.085708 0.090701 0.109145 0.105603 0.078196 0.094813</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="57">8.2649 8.3198 8.3138 8.3184 5.6465 6.1959 6.1953 6.1395 6.1354 5.8408 6.1507 5.6909 5.8022 5.7708 6.2575 5.6406 6.0654 6.1168 6.3024 6.3069 6.3345 6.1233 6.1197 6.0021 6.2375 6.2473 6.2220 0.9208 0.9098 0.9122 0.9150 0.9239 0.9088 0.9151 0.9275 0.8946 0.8821 0.9103 0.9103 0.9118 0.8891 0.9123 0.9179 0.9147 0.9072 0.8885 0.9113 0.9144 0.8805 0.9232 0.9020 0.9143 0.9093 0.8909 0.8944 0.9218 0.9052</array>
                     <array dataType="xsd:double" dictRef="o:za" size="57">8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="57">-0.2649 -0.3198 -0.3138 -0.3184 0.3535 -0.1959 -0.1953 -0.1395 -0.1354 0.1592 -0.1507 0.3091 0.1978 0.2292 -0.2575 0.3594 -0.0654 -0.1168 -0.3024 -0.3069 -0.3345 -0.1233 -0.1197 -0.0021 -0.2375 -0.2473 -0.2220 0.0792 0.0902 0.0878 0.0850 0.0761 0.0912 0.0849 0.0725 0.1054 0.1179 0.0897 0.0897 0.0882 0.1109 0.0877 0.0821 0.0853 0.0928 0.1115 0.0887 0.0856 0.1195 0.0768 0.0980 0.0857 0.0907 0.1091 0.1056 0.0782 0.0948</array>
                     <array dataType="xsd:double" dictRef="o:va" size="57">2.1571 2.0901 2.2066 2.1634 3.7902 3.9846 3.9593 3.9086 3.9008 3.8580 3.2325 4.3601 3.0540 3.7802 3.9007 4.0891 3.8820 3.7844 3.9301 3.9184 3.9315 3.9173 3.8656 3.7893 3.9062 3.9321 3.9078 1.0201 1.0233 1.0221 1.0184 1.0121 1.0150 1.0112 1.0097 1.0174 1.0156 1.0064 1.0108 1.0075 1.0174 1.0074 1.0056 1.0052 1.0103 1.0104 1.0147 1.0187 1.0036 1.0099 1.0063 0.9959 1.0090 0.9982 0.9957 1.0093 0.9963</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="57">2.1571 2.0901 2.2066 2.1634 3.7902 3.9846 3.9593 3.9086 3.9008 3.8580 3.2325 4.3601 3.0540 3.7802 3.9007 4.0891 3.8820 3.7844 3.9301 3.9184 3.9315 3.9173 3.8656 3.7893 3.9062 3.9321 3.9078 1.0201 1.0233 1.0221 1.0184 1.0121 1.0150 1.0112 1.0097 1.0174 1.0156 1.0064 1.0108 1.0075 1.0174 1.0074 1.0056 1.0052 1.0103 1.0104 1.0147 1.0187 1.0036 1.0099 1.0063 0.9959 1.0090 0.9982 0.9957 1.0093 0.9963</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="57">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 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="59">0.9375 1.1705 0.9633 1.0103 2.1505 2.0234 0.9231 0.9166 0.9812 0.9637 1.0041 0.9869 0.9603 0.9888 1.0037 0.9361 1.0071 0.9993 0.9956 1.0033 1.7254 0.9942 0.6539 1.2752 1.2407 0.8997 0.9511 0.9403 0.9405 0.9668 0.9950 0.9788 1.4808 0.9700 1.4304 0.9718 0.9891 0.9953 0.9871 0.9902 0.9875 0.9871 0.9839 0.9923 0.9870 1.3930 0.9790 1.3967 0.9819 0.9445 0.9901 0.9896 0.9809 0.9817 0.9940 1.0019 0.9861 0.9991 0.9871</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">0 4 0 11 1 9 1 15 2 11 3 15 4 5 4 6 4 9 5 7 5 27 5 28 6 8 6 29 6 30 7 8 7 31 7 32 8 33 8 34 9 10 10 11 10 12 12 16 12 17 13 14 13 18 13 19 13 20 14 15 14 35 14 36 16 21 16 24 17 22 17 25 18 37 18 38 18 39 19 40 19 41 19 42 20 43 20 44 20 45 21 23 21 46 22 23 22 47 23 26 24 48 24 49 24 50 25 51 25 52 25 53 26 54 26 55 26 56</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.035225416</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1195.611056228928</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">14.47231 -14.08773 0.38458 21.67786 -19.65411 2.02376 -3.17542 2.28707 -0.88835</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.24336</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.70216</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
