<?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">5.0.3</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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 5s2p1d 7s7p6d2f1g</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 3s2p1d 6s4p3d2f1g</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 Ag</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="54">1 1 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 4</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.450678"
                        y3="2.704792"
                        z3="-0.568339"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.324019"
                        y3="-0.681026"
                        z3="2.700008"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.195796"
                        y3="1.101689"
                        z3="-0.37084"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.600239"
                        y3="0.475793"
                        z3="0.891771"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.886324"
                        y3="2.599307"
                        z3="-0.428366"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.643451"
                        y3="0.66538"
                        z3="-0.530635"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.132501"
                        y3="0.856956"
                        z3="0.962137"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.678572"
                        y3="-0.83512"
                        z3="-0.812169"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.827722"
                        y3="-1.024954"
                        z3="0.867664"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.756587"
                        y3="-1.629582"
                        z3="0.077968"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.348853"
                        y3="1.921865"
                        z3="0.179608"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.321762"
                        y3="3.376167"
                        z3="0.807697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.430365"
                        y3="3.245019"
                        z3="-1.690487"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.800524"
                        y3="0.221933"
                        z3="1.796306"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.709034"
                        y3="2.205848"
                        z3="0.10584"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.058365"
                        y3="-3.094652"
                        z3="0.194124"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.625535"
                        y3="1.455262"
                        z3="0.821039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.156847"
                        y3="0.488211"
                        z3="1.704883"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.103414"
                        y3="1.608357"
                        z3="0.583115"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.566236"
                        y3="0.953863"
                        z3="-0.733312"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.115877"
                        y3="-0.502981"
                        z3="-0.917018"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.796354"
                        y3="-0.631572"
                        z3="-1.682136"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.143098"
                        y3="-2.001033"
                        z3="-1.532328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.646248"
                        y3="0.688091"
                        z3="-1.231799"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.128663"
                        y3="0.863561"
                        z3="1.770538"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.205968"
                        y3="0.886755"
                        z3="0.380125"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.133006"
                        y3="1.196289"
                        z3="-1.345504"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.687334"
                        y3="-1.232036"
                        z3="-0.677733"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.431068"
                        y3="-1.03694"
                        z3="-1.85912"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.37886"
                        y3="-1.608266"
                        z3="1.666375"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.117753"
                        y3="4.436311"
                        z3="0.665684"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.791201"
                        y3="3.053348"
                        z3="1.702946"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.392405"
                        y3="3.256787"
                        z3="0.978922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.983669"
                        y3="4.230492"
                        z3="-1.812458"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.510706"
                        y3="3.369666"
                        z3="-1.632254"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.189416"
                        y3="2.650098"
                        z3="-2.572292"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.028235"
                        y3="3.002876"
                        z3="-0.553206"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.128349"
                        y3="-3.565461"
                        z3="-0.787564"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.323081"
                        y3="-3.628118"
                        z3="0.794679"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.035732"
                        y3="-3.215776"
                        z3="0.666594"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.852241"
                        y3="-0.059358"
                        z3="2.331801"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.649628"
                        y3="1.157788"
                        z3="1.414108"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.371899"
                        y3="2.665831"
                        z3="0.564532"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.21207"
                        y3="1.550065"
                        z3="-1.578789"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.654929"
                        y3="1.009315"
                        z3="-0.761849"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.032301"
                        y3="-0.953927"
                        z3="3.285192"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.0202"
                        y3="-0.981151"
                        z3="0.063327"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.886617"
                        y3="-1.064368"
                        z3="-1.449117"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.100225"
                        y3="0.13579"
                        z3="-1.338963"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.969631"
                        y3="-0.428098"
                        z3="-2.741006"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.756362"
                        y3="-2.826759"
                        z3="-1.89558"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.221454"
                        y3="-2.077061"
                        z3="-2.151567"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.976051"
                        y3="-2.237075"
                        z3="-0.463998"/>
                  <atom elementType="Ag"
                        id="a54"
                        x3="-0.158252"
                        y3="-1.626892"
                        z3="-0.57793"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a54" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <formula concise="C21H30O2Ag">
                  <atomArray count="21 30 2 1" elementType="C H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.09169999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H30O2.Ag/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;/h11-13,16-17,22H,5-10H2,1-4H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1;54/E:(3,4);/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCC3CCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">1546</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">Delta9_THC_Ag</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">1</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">190</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1189</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2553.0210149015 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-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-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">4.342e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.188 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">0.126 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.320 sec</scalar>
                     </list>
                  </module>
               </module>
               <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">1546</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">Delta9_THC_Ag</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">1</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">190</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1189</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2552.9670215112 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">1</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-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-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">4.341e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.192 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">0.131 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.328 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="-0.450678"
                                 y3="2.704792"
                                 z3="-0.568339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.324019"
                                 y3="-0.681026"
                                 z3="2.700008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.195796"
                                 y3="1.101689"
                                 z3="-0.37084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.600239"
                                 y3="0.475793"
                                 z3="0.891771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.886324"
                                 y3="2.599307"
                                 z3="-0.428366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.643451"
                                 y3="0.66538"
                                 z3="-0.530635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.132501"
                                 y3="0.856956"
                                 z3="0.962137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.678572"
                                 y3="-0.83512"
                                 z3="-0.812169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.827722"
                                 y3="-1.024954"
                                 z3="0.867664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.756587"
                                 y3="-1.629582"
                                 z3="0.077968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.348853"
                                 y3="1.921865"
                                 z3="0.179608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.321762"
                                 y3="3.376167"
                                 z3="0.807697">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.430365"
                                 y3="3.245019"
                                 z3="-1.690487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.800524"
                                 y3="0.221933"
                                 z3="1.796306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.709034"
                                 y3="2.205848"
                                 z3="0.10584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.058365"
                                 y3="-3.094652"
                                 z3="0.194124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.625535"
                                 y3="1.455262"
                                 z3="0.821039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.156847"
                                 y3="0.488211"
                                 z3="1.704883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.103414"
                                 y3="1.608357"
                                 z3="0.583115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.566236"
                                 y3="0.953863"
                                 z3="-0.733312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.115877"
                                 y3="-0.502981"
                                 z3="-0.917018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.796354"
                                 y3="-0.631572"
                                 z3="-1.682136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.143098"
                                 y3="-2.001033"
                                 z3="-1.532328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.646248"
                                 y3="0.688091"
                                 z3="-1.231799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.128663"
                                 y3="0.863561"
                                 z3="1.770538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.205968"
                                 y3="0.886755"
                                 z3="0.380125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.133006"
                                 y3="1.196289"
                                 z3="-1.345504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.687334"
                                 y3="-1.232036"
                                 z3="-0.677733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.431068"
                                 y3="-1.03694"
                                 z3="-1.85912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.37886"
                                 y3="-1.608266"
                                 z3="1.666375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.117753"
                                 y3="4.436311"
                                 z3="0.665684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.791201"
                                 y3="3.053348"
                                 z3="1.702946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.392405"
                                 y3="3.256787"
                                 z3="0.978922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.983669"
                                 y3="4.230492"
                                 z3="-1.812458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.510706"
                                 y3="3.369666"
                                 z3="-1.632254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.189416"
                                 y3="2.650098"
                                 z3="-2.572292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.028235"
                                 y3="3.002876"
                                 z3="-0.553206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.128349"
                                 y3="-3.565461"
                                 z3="-0.787564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.323081"
                                 y3="-3.628118"
                                 z3="0.794679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.035732"
                                 y3="-3.215776"
                                 z3="0.666594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.852241"
                                 y3="-0.059358"
                                 z3="2.331801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.649628"
                                 y3="1.157788"
                                 z3="1.414108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.371899"
                                 y3="2.665831"
                                 z3="0.564532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.21207"
                                 y3="1.550065"
                                 z3="-1.578789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.654929"
                                 y3="1.009315"
                                 z3="-0.761849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.032301"
                                 y3="-0.953927"
                                 z3="3.285192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.0202"
                                 y3="-0.981151"
                                 z3="0.063327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.886617"
                                 y3="-1.064368"
                                 z3="-1.449117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.100225"
                                 y3="0.13579"
                                 z3="-1.338963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.969631"
                                 y3="-0.428098"
                                 z3="-2.741006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.756362"
                                 y3="-2.826759"
                                 z3="-1.89558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.221454"
                                 y3="-2.077061"
                                 z3="-2.151567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.976051"
                                 y3="-2.237075"
                                 z3="-0.463998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="Ag"
                                 id="a54"
                                 x3="-0.158252"
                                 y3="-1.626892"
                                 z3="-0.57793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">47</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a46" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a54" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                        </bondArray>
                        <formula concise="C21H30O2Ag">
                           <atomArray count="21 30 2 1" elementType="C H O Ag"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.09169999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30O2.Ag/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;/h11-13,16-17,22H,5-10H2,1-4H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1;54/E:(3,4);/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCC3CCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TIGHTSCF defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3200</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="O"
                              id="a1"
                              x3="-0.450827"
                              y3="2.70418"
                              z3="-0.568422"/>
                        <atom elementType="O"
                              id="a2"
                              x3="0.324999"
                              y3="-0.679934"
                              z3="2.701495"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.196189"
                              y3="1.101721"
                              z3="-0.370701"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.600365"
                              y3="0.475344"
                              z3="0.891476"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.886485"
                              y3="2.599167"
                              z3="-0.428099"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.643836"
                              y3="0.665437"
                              z3="-0.530444"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.132313"
                              y3="0.855984"
                              z3="0.961436"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.678847"
                              y3="-0.834907"
                              z3="-0.812718"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.828152"
                              y3="-1.025358"
                              z3="0.867128"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.756991"
                              y3="-1.629807"
                              z3="0.077218"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.348987"
                              y3="1.921109"
                              z3="0.17903"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.321325"
                              y3="3.375914"
                              z3="0.808215"/>
                        <atom elementType="C"
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                              x3="-3.058901"
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                              y3="1.455392"
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                              x3="2.15726"
                              y3="0.488397"
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                              id="a22"
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                              y3="-0.631732"
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                              id="a23"
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                              id="a37"
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                              y3="3.002686"
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                              id="a38"
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                              y3="-3.565444"
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                              id="a39"
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                              y3="-3.628579"
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                              id="a40"
                              x3="-4.036494"
                              y3="-3.215936"
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                              id="a41"
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                              y3="-0.058593"
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                              x3="4.649792"
                              y3="1.158823"
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                              id="a43"
                              x3="4.371745"
                              y3="2.666348"
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                              id="a44"
                              x3="4.212772"
                              y3="1.549726"
                              z3="-1.579179"/>
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                              id="a45"
                              x3="5.655333"
                              y3="1.009045"
                              z3="-0.761657"/>
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                              id="a46"
                              x3="1.032614"
                              y3="-0.949138"
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                              id="a47"
                              x3="4.020607"
                              y3="-0.981187"
                              z3="0.063494"/>
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                              id="a48"
                              x3="4.886725"
                              y3="-1.064538"
                              z3="-1.449079"/>
                        <atom elementType="H"
                              id="a49"
                              x3="2.100395"
                              y3="0.13581"
                              z3="-1.338635"/>
                        <atom elementType="H"
                              id="a50"
                              x3="2.969453"
                              y3="-0.428553"
                              z3="-2.740667"/>
                        <atom elementType="H"
                              id="a51"
                              x3="2.756659"
                              y3="-2.82688"
                              z3="-1.894685"/>
                        <atom elementType="H"
                              id="a52"
                              x3="1.221754"
                              y3="-2.077404"
                              z3="-2.151229"/>
                        <atom elementType="H"
                              id="a53"
                              x3="1.976164"
                              y3="-2.237151"
                              z3="-0.463379"/>
                        <atom elementType="Ag"
                              id="a54"
                              x3="-0.158584"
                              y3="-1.627161"
                              z3="-0.578127"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a46" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a24" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a25" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a6 a27" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a29" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a9 a54" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a30" order="S"/>
                        <bond atomRefs2="a10 a16" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a12 a33" order="S"/>
                        <bond atomRefs2="a12 a32" order="S"/>
                        <bond atomRefs2="a12 a31" order="S"/>
                        <bond atomRefs2="a13 a36" order="S"/>
                        <bond atomRefs2="a13 a35" order="S"/>
                        <bond atomRefs2="a13 a34" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a37" order="S"/>
                        <bond atomRefs2="a16 a40" order="S"/>
                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a39" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a18 a41" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a42" order="S"/>
                        <bond atomRefs2="a19 a43" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a44" order="S"/>
                        <bond atomRefs2="a20 a45" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a47" order="S"/>
                        <bond atomRefs2="a21 a48" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a50" order="S"/>
                        <bond atomRefs2="a22 a49" order="S"/>
                        <bond atomRefs2="a23 a52" order="S"/>
                        <bond atomRefs2="a23 a53" order="S"/>
                        <bond atomRefs2="a23 a51" order="S"/>
                     </bondArray>
                     <formula concise="C21H30O2Ag">
                        <atomArray count="21 30 2 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">392.09169999999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O2.Ag/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;/h11-13,16-17,22H,5-10H2,1-4H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1;54/E:(3,4);/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCC3CCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="2.704351"
                              z3="-0.568206"/>
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                              x3="0.325707"
                              y3="-0.68296"
                              z3="2.698303"/>
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                              id="a3"
                              x3="-2.196728"
                              y3="1.102198"
                              z3="-0.370692"/>
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                              x3="-1.600592"
                              y3="0.475516"
                              z3="0.891015"/>
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                              x3="-1.88689"
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                              z3="-0.42799"/>
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                              id="a7"
                              x3="-0.132328"
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                              z3="0.960342"/>
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                              x3="-3.678971"
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                              x3="-1.828439"
                              y3="-1.025145"
                              z3="0.866994"/>
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                              id="a10"
                              x3="-2.757191"
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                              id="a12"
                              x3="-2.321564"
                              y3="3.376142"
                              z3="0.808427"/>
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                              id="a13"
                              x3="-2.430733"
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                              z3="-1.689847"/>
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                              x3="0.801439"
                              y3="0.219578"
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                              x3="1.70883"
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                              x3="4.103428"
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                              y3="-0.632103"
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                              id="a23"
                              x3="2.143638"
                              y3="-2.001565"
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                              x3="-2.127761"
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                              x3="-4.206415"
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                              z3="-1.344124"/>
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                              id="a36"
                              x3="-2.190031"
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                              id="a43"
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                        <bond atomRefs2="a23 a52" order="S"/>
                        <bond atomRefs2="a23 a53" order="S"/>
                        <bond atomRefs2="a23 a51" order="S"/>
                     </bondArray>
                     <formula concise="C21H30O2Ag">
                        <atomArray count="21 30 2 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">392.09169999999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O2.Ag/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;/h11-13,16-17,22H,5-10H2,1-4H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1;54/E:(3,4);/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCC3CCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="O"
                              id="a1"
                              x3="-0.451401"
                              y3="2.704482"
                              z3="-0.568053"/>
                        <atom elementType="O"
                              id="a2"
                              x3="0.326334"
                              y3="-0.683708"
                              z3="2.697525"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.196978"
                              y3="1.102394"
                              z3="-0.370619"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.600645"
                              y3="0.475429"
                              z3="0.890797"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.88715"
                              y3="2.599704"
                              z3="-0.42776"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.644552"
                              y3="0.665721"
                              z3="-0.529893"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.132329"
                              y3="0.855295"
                              z3="0.960131"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-3.679103"
                              y3="-0.834431"
                              z3="-0.813214"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.828636"
                              y3="-1.025285"
                              z3="0.866577"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.757371"
                              y3="-1.629804"
                              z3="0.076597"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.348887"
                              y3="1.921276"
                              z3="0.178701"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-2.321677"
                              y3="3.376153"
                              z3="0.808785"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.43105"
                              y3="3.245927"
                              z3="-1.689505"/>
                        <atom elementType="C"
                              id="a14"
                              x3="0.801597"
                              y3="0.219814"
                              z3="1.793415"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.708673"
                              y3="2.206591"
                              z3="0.10503"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-3.059472"
                              y3="-3.094795"
                              z3="0.192085"/>
                        <atom elementType="C"
                              id="a17"
                              x3="2.625617"
                              y3="1.455853"
                              z3="0.819531"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.157576"
                              y3="0.487549"
                              z3="1.702388"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.103368"
                              y3="1.609882"
                              z3="0.581602"/>
                        <atom elementType="C"
                              id="a20"
                              x3="4.567356"
                              y3="0.953596"
                              z3="-0.733695"/>
                        <atom elementType="C"
                              id="a21"
                              x3="4.117192"
                              y3="-0.503225"
                              z3="-0.916761"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.796917"
                              y3="-0.632744"
                              z3="-1.680446"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.14406"
                              y3="-2.002177"
                              z3="-1.528352"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.648242"
                              y3="0.688925"
                              z3="-1.232165"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.127498"
                              y3="0.862771"
                              z3="1.770702"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.206431"
                              y3="0.885008"
                              z3="0.381827"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-4.135682"
                              y3="1.197299"
                              z3="-1.343367"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.687631"
                              y3="-1.231956"
                              z3="-0.678515"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.432067"
                              y3="-1.035132"
                              z3="-1.860455"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.379568"
                              y3="-1.608085"
                              z3="1.665589"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.117074"
                              y3="4.436306"
                              z3="0.667624"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.791143"
                              y3="3.052417"
                              z3="1.703727"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.392381"
                              y3="3.257256"
                              z3="0.980143"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.984328"
                              y3="4.231409"
                              z3="-1.811342"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.51141"
                              y3="3.370593"
                              z3="-1.631143"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.19029"
                              y3="2.651279"
                              z3="-2.571552"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.02735"
                              y3="3.004486"
                              z3="-0.5532"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.128095"
                              y3="-3.565402"
                              z3="-0.789805"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.32537"
                              y3="-3.628609"
                              z3="0.793756"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-4.037645"
                              y3="-3.215639"
                              z3="0.662994"/>
                        <atom elementType="H"
                              id="a41"
                              x3="2.853618"
                              y3="-0.060707"
                              z3="2.327958"/>
                        <atom elementType="H"
                              id="a42"
                              x3="4.649775"
                              y3="1.161003"
                              z3="1.413422"/>
                        <atom elementType="H"
                              id="a43"
                              x3="4.371111"
                              y3="2.667494"
                              z3="0.561478"/>
                        <atom elementType="H"
                              id="a44"
                              x3="4.214095"
                              y3="1.549177"
                              z3="-1.580039"/>
                        <atom elementType="H"
                              id="a45"
                              x3="5.656068"
                              y3="1.009111"
                              z3="-0.761073"/>
                        <atom elementType="H"
                              id="a46"
                              x3="1.032205"
                              y3="-0.947859"
                              z3="3.289514"/>
                        <atom elementType="H"
                              id="a47"
                              x3="4.0228"
                              y3="-0.98141"
                              z3="0.063734"/>
                        <atom elementType="H"
                              id="a48"
                              x3="4.887767"
                              y3="-1.064317"
                              z3="-1.449416"/>
                        <atom elementType="H"
                              id="a49"
                              x3="2.101252"
                              y3="0.135273"
                              z3="-1.337972"/>
                        <atom elementType="H"
                              id="a50"
                              x3="2.96925"
                              y3="-0.430959"
                              z3="-2.739817"/>
                        <atom elementType="H"
                              id="a51"
                              x3="2.758177"
                              y3="-2.827828"
                              z3="-1.890488"/>
                        <atom elementType="H"
                              id="a52"
                              x3="1.223217"
                              y3="-2.079433"
                              z3="-2.148751"/>
                        <atom elementType="H"
                              id="a53"
                              x3="1.977413"
                              y3="-2.237016"
                              z3="-0.459985"/>
                        <atom elementType="Ag"
                              id="a54"
                              x3="-0.158896"
                              y3="-1.62765"
                              z3="-0.577626"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a46" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a24" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a25" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a6 a27" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a14" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a29" order="S"/>
                        <bond atomRefs2="a8 a28" order="S"/>
                        <bond atomRefs2="a9 a54" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a30" order="S"/>
                        <bond atomRefs2="a10 a16" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a12 a33" order="S"/>
                        <bond atomRefs2="a12 a32" order="S"/>
                        <bond atomRefs2="a12 a31" order="S"/>
                        <bond atomRefs2="a13 a36" order="S"/>
                        <bond atomRefs2="a13 a35" order="S"/>
                        <bond atomRefs2="a13 a34" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a37" order="S"/>
                        <bond atomRefs2="a16 a40" order="S"/>
                        <bond atomRefs2="a16 a38" order="S"/>
                        <bond atomRefs2="a16 a39" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a18 a41" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a42" order="S"/>
                        <bond atomRefs2="a19 a43" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a44" order="S"/>
                        <bond atomRefs2="a20 a45" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a47" order="S"/>
                        <bond atomRefs2="a21 a48" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a50" order="S"/>
                        <bond atomRefs2="a22 a49" order="S"/>
                        <bond atomRefs2="a23 a52" order="S"/>
                        <bond atomRefs2="a23 a53" order="S"/>
                        <bond atomRefs2="a23 a51" order="S"/>
                     </bondArray>
                     <formula concise="C21H30O2Ag">
                        <atomArray count="21 30 2 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">392.09169999999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O2.Ag/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;/h11-13,16-17,22H,5-10H2,1-4H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1;54/E:(3,4);/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCC3CCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1115.717028489892</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1115.717030524251</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1115.717032008891</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1115.717032607109</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 Ag</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="54">0.328203 0.366189 -0.059781 -0.054310 -0.234020 0.011627 -0.078188 0.005657 -0.030108 -0.032503 -0.193670 0.035721 0.028408 -0.190456 -0.003768 0.037052 -0.067761 -0.035855 -0.001482 -0.008334 -0.019224 -0.026879 0.036554 0.049642 0.050809 0.032843 0.030812 0.042967 0.040372 0.033518 0.028917 0.020072 0.023895 0.028148 0.021847 0.020402 0.032163 0.032349 0.028233 0.038028 0.020067 0.030915 0.034594 0.024436 0.025347 -0.103272 0.020487 0.024139 0.023132 0.028398 0.038847 0.033860 0.034679 0.396282</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 Ag</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">8.2879 8.3093 6.1562 5.7788 5.6154 6.2012 6.3107 6.1098 6.3198 5.9550 5.7176 6.3411 6.2812 5.7997 6.2757 6.2085 5.9175 6.2043 6.1497 6.1552 6.1350 6.1684 6.0793 0.9058 0.8848 0.9029 0.8931 0.8890 0.8966 0.7554 0.8828 0.8982 0.8961 0.8850 0.9103 0.8979 0.8825 0.8896 0.9109 0.8744 0.9075 0.9081 0.8926 0.9156 0.9009 0.8079 0.9318 0.8886 0.9493 0.8916 0.8778 0.9455 0.9457 18.7047</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">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 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 19.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">-0.2879 -0.3093 -0.1562 0.2212 0.3846 -0.2012 -0.3107 -0.1098 -0.3198 0.0450 0.2824 -0.3411 -0.2812 0.2003 -0.2757 -0.2085 0.0825 -0.2043 -0.1497 -0.1552 -0.1350 -0.1684 -0.0793 0.0942 0.1152 0.0971 0.1069 0.1110 0.1034 0.2446 0.1172 0.1018 0.1039 0.1150 0.0897 0.1021 0.1175 0.1104 0.0891 0.1256 0.0925 0.0919 0.1074 0.0844 0.0991 0.1921 0.0682 0.1114 0.0507 0.1084 0.1222 0.0545 0.0543 0.2953</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">2.1626 2.1593 3.8838 3.6530 3.6538 3.9247 3.5086 3.9408 3.7631 3.6086 4.0070 3.9763 3.9266 3.8173 4.0257 3.9600 3.6743 3.9320 3.8717 3.8962 3.8401 3.9266 3.9652 1.0257 0.9985 1.0114 1.0141 1.0138 1.0114 1.0185 1.0102 0.9952 1.0042 1.0143 1.0026 1.0027 1.0261 0.9974 1.0107 0.9998 1.0250 1.0102 1.0090 1.0067 1.0134 1.0439 1.0129 1.0085 1.0056 1.0147 0.9904 1.0214 1.0132 1.3252</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">2.1626 2.1593 3.8838 3.6530 3.6538 3.9247 3.5086 3.9408 3.7631 3.6086 4.0070 3.9763 3.9266 3.8173 4.0257 3.9600 3.6743 3.9320 3.8717 3.8962 3.8401 3.9266 3.9652 1.0257 0.9985 1.0114 1.0141 1.0138 1.0114 1.0185 1.0102 0.9952 1.0042 1.0143 1.0026 1.0027 1.0261 0.9974 1.0107 0.9998 1.0250 1.0102 1.0090 1.0067 1.0134 1.0439 1.0129 1.0085 1.0056 1.0147 0.9904 1.0214 1.0132 1.3252</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">-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">0.8412 1.1631 1.0961 0.9957 0.8536 0.9308 0.9038 1.0412 0.9100 1.0071 0.9333 0.9110 0.9258 0.9215 1.0025 1.0241 1.3007 1.2315 1.0190 1.0051 0.9928 1.3764 0.9709 0.4213 1.0127 0.2593 1.4186 0.9906 0.9772 0.9909 0.9916 0.9854 0.9957 1.4628 1.4036 0.9966 0.9683 0.9995 0.9765 1.3328 0.8899 0.9706 0.9227 1.0230 1.0121 0.9068 1.0093 1.0070 0.9107 1.0142 0.9939 0.9778 1.0006 0.9948 0.9612 0.8845 0.9116 0.1984 0.1124</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">0 4 0 10 1 13 1 45 2 3 2 4 2 5 2 23 3 6 3 8 3 24 4 11 4 12 5 7 5 25 5 26 6 10 6 13 7 9 7 27 7 28 8 9 8 29 8 53 9 15 9 53 10 14 11 30 11 31 11 32 12 33 12 34 12 35 13 17 14 16 14 36 15 37 15 38 15 39 16 17 16 18 17 40 18 19 18 41 18 42 19 20 19 43 19 44 20 21 20 46 20 47 21 22 21 48 21 49 22 50 22 51 22 52 22 53 51 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 Ag</array>
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1;54/E:(3,4);/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3;/rA:54OOCCCCC3CCC3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">-1115.68257186</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2553.02101490</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3668.70358676</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6630.83635887</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2962.13277211</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2136.12804474</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1020.44547288</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.09332894</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">94.999989582715</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">94.999989582715</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">189.999979165430</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.974853670692</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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31.3484 31.4896 31.6676 31.8101 31.8858 31.9653 32.0544 32.2042 32.4178 32.5922 32.7062 32.8020 32.9180 33.0054 33.1725 33.4054 33.4601 33.5769 33.6599 33.9332 33.9975 34.1481 34.3219 34.3682 34.4574 34.6361 34.8074 35.0280 35.1115 35.2088 35.3533 35.5146 35.5349 35.7042 35.8465 36.0104 36.2949 36.4519 36.5985 36.6581 36.7896 36.8197 37.0975 37.1239 37.1714 37.4048 37.6847 37.7637 37.8217 37.9784 38.1797 38.2342 38.4470 38.4971 38.5922 38.7773 38.7941 38.9223 38.9586 39.1059 39.2646 39.4537 39.4685 39.5792 39.6468 39.8271 39.9302 40.0792 40.1465 40.1746 40.3161 40.4270 40.5210 40.6058 40.7629 40.9821 41.0576 41.2061 41.2619 41.3505 41.4783 41.6564 41.8502 42.0331 42.0885 42.1701 42.2794 42.4510 42.5277 42.6862 42.7889 42.9334 43.0749 43.1908 43.2394 43.3869 43.5861 43.6783 43.8774 44.0028 44.0294 44.1046 44.3740 44.5379 44.5863 44.6928 44.8783 44.9702 45.2298 45.3992 45.6358 45.6761 45.7863 45.8289 46.0762 46.3101 46.4201 46.6912 46.8194 47.0485 47.1421 47.2572 47.5975 47.7672 47.8244 47.9050 48.0708 48.2618 48.5032 48.5839 48.8169 49.2044 49.3425 49.5410 50.1096 50.3387 50.4317 50.4888 50.8896 51.0594 51.3736 51.7042 51.8235 51.8489 52.2498 52.5829 52.7127 52.8910 53.3064 53.5680 53.8198 53.9119 54.1667 54.3829 54.5502 54.6927 54.9618 55.1426 55.4188 55.5923 55.6742 55.9808 56.0862 56.4597 56.5885 56.7723 56.9878 57.1731 57.2341 57.7000 57.9013 57.9899 58.1863 58.5906 58.8817 58.9274 59.1737 59.5709 59.6794 59.9574 60.0631 60.1961 60.4094 60.8061 60.8945 61.0064 61.2346 61.3747 61.4321 61.7458 62.1441 62.2828 62.5666 62.9305 63.2421 63.5941 63.6553 63.8666 64.0650 64.1828 64.7121 64.7568 65.1133 65.5631 65.9210 66.1217 66.4298 66.5779 67.0277 67.2882 67.4911 67.5657 67.7844 68.3377 68.3811 68.4730 68.6399 68.8640 69.0893 69.2357 69.3378 69.4946 69.5969 69.7338 69.8870 70.1230 70.4810 70.5189 70.5926 70.7884 71.3229 71.3463 71.4101 71.8513 71.9887 72.1409 72.2402 72.5341 72.6271 72.8640 73.0823 73.3595 73.4880 73.6176 73.8755 73.9406 74.3779 74.4906 74.6232 74.7670 74.9332 75.0890 75.2945 75.3811 75.5685 75.6735 75.7917 75.9490 75.9729 76.1638 76.3650 76.5514 76.6574 76.7839 76.8687 76.8945 77.2357 77.4211 77.4987 77.5359 77.5903 77.7159 77.9933 78.1695 78.3536 78.5470 78.5931 78.7973 78.8292 79.0005 79.1799 79.2734 79.3999 79.5270 79.5817 79.8075 80.0071 80.2013 80.2306 80.4696 80.5262 80.6228 80.8061 80.9846 81.0297 81.2588 81.3359 81.4788 81.7080 81.8417 81.9248 82.1069 82.2127 82.3800 82.5431 82.5676 82.8947 82.9975 83.0734 83.3943 83.5599 83.6380 83.7199 83.7668 83.8235 84.0298 84.1517 84.2609 84.3399 84.6021 84.7070 84.8097 84.9516 85.0846 85.1499 85.2848 85.3576 85.5519 85.7399 85.9291 86.0562 86.1728 86.2545 86.4062 86.5542 86.6156 86.8142 86.8844 86.9987 87.0540 87.1451 87.1991 87.4380 87.4865 87.7496 87.9273 88.0138 88.1269 88.1720 88.3059 88.3998 88.5934 88.6528 88.7165 89.0336 89.1903 89.3142 89.4408 89.5915 89.7682 89.9110 89.9904 90.1945 90.3547 90.4205 90.4482 90.5548 90.7786 90.8763 91.0691 91.1404 91.3132 91.4985 91.7737 91.8815 92.0335 92.0684 92.1998 92.3072 92.4801 92.5672 92.6581 92.8018 92.8331 92.9666 93.0798 93.2765 93.3605 93.6941 93.8109 93.9011 93.9363 94.1819 94.3197 94.3284 94.5576 94.6526 94.8561 94.8981 95.0003 95.1809 95.2619 95.4060 95.4319 95.4891 95.6201 95.7980 96.1151 96.2529 96.3006 96.4114 96.5970 96.8152 96.8764 96.9552 97.0874 97.4098 97.4753 97.6029 97.6672 97.7370 97.8409 98.0437 98.2507 98.4843 98.5252 98.6778 98.8250 99.0810 99.1279 99.2608 99.3509 99.5036 99.7064 99.8676 99.9311 100.0898 100.2139 100.2917 100.4845 100.7093 100.9078 100.9684 101.1021 101.3205 101.5850 101.7133 101.8802 102.0171 102.1241 102.2434 102.3569 102.5974 102.8137 102.9932 103.2334 103.3445 103.4314 103.4800 103.5987 103.9493 104.1323 104.3069 104.3615 104.4328 104.6448 104.9132 105.0683 105.1919 105.2922 105.3392 105.5072 105.7083 105.9422 106.0013 106.1836 106.4179 106.4469 106.5883 106.7252 106.8338 106.9773 107.1786 107.2841 107.4421 107.5698 107.6980 107.7654 107.9775 108.0594 108.1111 108.3483 108.6366 108.7617 108.8643 109.0796 109.1995 109.3200 109.4242 109.4929 109.6757 109.8753 110.0072 110.0363 110.3190 110.4775 110.6550 110.7736 110.8191 110.9986 111.1442 111.2154 111.3539 111.5003 111.5345 111.6766 111.8368 111.8982 111.9841 112.1756 112.2503 112.3422 112.5772 112.6982 112.8334 112.9616 113.1157 113.1671 113.3194 113.3777 113.5796 113.7569 113.8186 113.8800 114.0608 114.2767 114.4308 114.5581 114.6513 114.7747 114.8775 115.0715 115.1642 115.4063 115.4209 115.5124 115.6686 115.8440 116.0144 116.0915 116.2359 116.2956 116.5059 116.6842 116.7239 116.9235 117.2187 117.2438 117.4068 117.5170 117.7207 117.7576 117.8505 118.1170 118.2797 118.3501 118.4160 118.6477 118.7821 119.1727 119.3366 119.4929 119.5562 119.7854 119.8849 120.0446 120.1925 120.3308 120.4731 120.6340 120.9679 121.1583 121.1730 121.4790 121.5769 121.6216 121.9689 122.1575 122.3036 122.4993 122.8385 123.1679 123.1935 123.3954 123.6926 123.7434 124.0894 124.2308 124.3294 124.5480 124.7590 124.8005 124.9138 125.4966 125.6505 125.7985 125.9284 126.2061 126.4384 126.7329 126.9008 127.0562 127.2201 127.3537 127.4275 127.6640 127.7363 127.9835 128.1980 128.4433 128.7230 129.0477 129.1732 129.2719 129.3409 129.5849 129.6396 129.8553 130.0796 130.1586 130.2146 130.4310 130.4882 130.7171 130.9152 131.3417 131.5302 131.6654 131.8221 132.0006 132.0517 132.2273 132.4482 132.5608 132.6823 132.8805 133.1437 133.2035 133.6567 133.8189 134.1455 134.2592 134.5060 134.6143 134.7025 135.0203 135.2311 135.6064 135.6341 135.9215 136.1053 136.2722 136.3799 136.6427 136.7677 136.8819 137.3503 137.5374 137.6254 137.9924 138.2130 138.2921 138.5422 138.6686 138.8337 139.0463 139.2230 139.5076 139.8089 139.9690 140.0047 140.3019 140.5301 140.6356 141.0006 141.2931 141.5740 141.6636 141.7457 141.9672 142.1081 142.3530 142.7264 143.0413 143.2400 143.4538 143.5124 143.6922 143.8997 143.9828 144.4108 144.7087 145.0034 145.0778 145.3957 145.4277 145.6687 145.8782 146.0382 146.1906 146.3868 146.6596 146.7696 146.9471 147.1544 147.5286 147.7300 147.8837 148.1038 148.4139 148.5068 148.5757 148.6299 149.0390 149.1790 149.3680 149.4416 149.6585 149.7503 149.8048 149.8978 149.9807 150.0166 150.2736 150.3414 150.4816 150.5215 150.6758 150.7482 150.8719 151.1777 151.2694 151.4603 151.5491 151.8197 152.0427 152.3133 152.6172 152.8587 152.9305 152.9866 153.6200 153.7257 153.9880 154.3319 154.3945 154.6617 154.8429 154.9613 155.3033 155.4393 155.9966 156.3045 156.3587 156.5672 156.6298 156.9148 157.2110 157.4943 157.8750 158.0968 158.3313 158.5134 158.9472 159.1567 159.5628 160.3644 160.9412 161.1069 161.3960 161.6601 162.9096 165.2894 167.2426 170.0634 171.4708 176.8290 177.3199 180.6428 183.7882 184.2477 184.4086 186.7699 187.9069 188.9061 192.8561 193.2866 201.6209 203.5582 206.6192 207.2057 620.0746 621.6435 624.1888 629.8679 630.4062 632.1203 634.5909 635.5860 635.9698 636.5073 637.1829 637.5635 638.3243 639.8751 640.0931 640.7977 641.3256 645.3382 645.8604 649.0680 652.5890 937.1013 1202.8772 1215.9601 3028.3830</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 Ag</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">-0.287863 -0.309000 -0.156176 0.221667 0.383959 -0.201202 -0.310329 -0.109967 -0.320396 0.045495 0.282191 -0.340858 -0.281099 0.198668 -0.274824 -0.208359 0.082407 -0.203685 -0.150200 -0.155166 -0.135091 -0.168482 -0.079550 0.094153 0.115179 0.097045 0.106924 0.110925 0.103414 0.244865 0.117195 0.101745 0.103947 0.114985 0.089636 0.102093 0.117564 0.110430 0.089260 0.125536 0.092723 0.092053 0.107369 0.084475 0.099064 0.191984 0.068326 0.111365 0.050751 0.108436 0.122154 0.054275 0.054762 0.295229</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 Ag</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="54">0.328225 0.365762 -0.059928 -0.054300 -0.234077 0.011625 -0.078034 0.005675 -0.030154 -0.032525 -0.193675 0.035725 0.028422 -0.190383 -0.003727 0.037030 -0.067727 -0.035840 -0.001475 -0.008371 -0.019322 -0.026865 0.036486 0.049716 0.050805 0.032880 0.030796 0.042969 0.040307 0.033628 0.028914 0.020062 0.023937 0.028154 0.021865 0.020434 0.032181 0.032367 0.028265 0.038020 0.020109 0.030928 0.034574 0.024461 0.025367 -0.103270 0.020518 0.024173 0.023107 0.028384 0.038903 0.033919 0.034653 0.396327</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 Ag</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">8.2879 8.3090 6.1562 5.7783 5.6160 6.2012 6.3103 6.1100 6.3204 5.9545 5.7178 6.3409 6.2811 5.8013 6.2748 6.2084 5.9176 6.2037 6.1502 6.1552 6.1351 6.1685 6.0795 0.9058 0.8848 0.9030 0.8931 0.8891 0.8966 0.7551 0.8828 0.8983 0.8961 0.8850 0.9104 0.8979 0.8824 0.8896 0.9107 0.8745 0.9073 0.9079 0.8926 0.9155 0.9009 0.8080 0.9317 0.8886 0.9492 0.8916 0.8778 0.9457 0.9452 18.7048</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">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 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 19.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">-0.2879 -0.3090 -0.1562 0.2217 0.3840 -0.2012 -0.3103 -0.1100 -0.3204 0.0455 0.2822 -0.3409 -0.2811 0.1987 -0.2748 -0.2084 0.0824 -0.2037 -0.1502 -0.1552 -0.1351 -0.1685 -0.0795 0.0942 0.1152 0.0970 0.1069 0.1109 0.1034 0.2449 0.1172 0.1017 0.1039 0.1150 0.0896 0.1021 0.1176 0.1104 0.0893 0.1255 0.0927 0.0921 0.1074 0.0845 0.0991 0.1920 0.0683 0.1114 0.0508 0.1084 0.1222 0.0543 0.0548 0.2952</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">2.1627 2.1594 3.8835 3.6524 3.6550 3.9242 3.5053 3.9407 3.7637 3.6083 4.0078 3.9761 3.9265 3.8170 4.0258 3.9599 3.6745 3.9321 3.8718 3.8962 3.8403 3.9265 3.9655 1.0257 0.9985 1.0114 1.0141 1.0138 1.0114 1.0183 1.0102 0.9952 1.0042 1.0143 1.0027 1.0027 1.0261 0.9974 1.0107 0.9998 1.0249 1.0101 1.0090 1.0067 1.0133 1.0441 1.0128 1.0085 1.0058 1.0147 0.9904 1.0215 1.0132 1.3257</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">2.1627 2.1594 3.8835 3.6524 3.6550 3.9242 3.5053 3.9407 3.7637 3.6083 4.0078 3.9761 3.9265 3.8170 4.0258 3.9599 3.6745 3.9321 3.8718 3.8962 3.8403 3.9265 3.9655 1.0257 0.9985 1.0114 1.0141 1.0138 1.0114 1.0183 1.0102 0.9952 1.0042 1.0143 1.0027 1.0027 1.0261 0.9974 1.0107 0.9998 1.0249 1.0101 1.0090 1.0067 1.0133 1.0441 1.0128 1.0085 1.0058 1.0147 0.9904 1.0215 1.0132 1.3257</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">-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">0.8413 1.1629 1.0965 0.9959 0.8535 0.9308 0.9036 1.0414 0.9096 1.0076 0.9332 0.9112 0.9259 0.9214 1.0027 1.0241 1.3013 1.2296 1.0189 1.0052 0.9928 1.3762 0.9707 0.4215 1.0125 0.2593 1.4187 0.9906 0.9772 0.9908 0.9916 0.9854 0.9957 1.4637 1.4040 0.9962 0.9683 0.9996 0.9766 1.3325 0.8898 0.9709 0.9228 1.0230 1.0122 0.9069 1.0092 1.0070 0.9107 1.0142 0.9939 0.9779 1.0006 0.9947 0.9612 0.8842 0.9121 0.1983 0.1126</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">0 4 0 10 1 13 1 45 2 3 2 4 2 5 2 23 3 6 3 8 3 24 4 11 4 12 5 7 5 25 5 26 6 10 6 13 7 9 7 27 7 28 8 9 8 29 8 53 9 15 9 53 10 14 11 30 11 31 11 32 12 33 12 34 12 35 13 17 14 16 14 36 15 37 15 38 15 39 16 17 16 18 17 40 18 19 18 41 18 42 19 20 19 43 19 44 20 21 20 46 20 47 21 22 21 48 21 49 22 50 22 51 22 52 22 53 51 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.034455287</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1115.717032972562</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">7.20115 -7.74942 -0.54827 116.34174 -118.04362 -1.70189 27.10312 -27.36317 -0.26006</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.80684</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.59261</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">422.34</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1115.71703297</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.47398476</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02160963</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1115.21860605</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02444217</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.47398476</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.49842693</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1115.21860605</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1115.21766184</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1115.21766184</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07494115</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1115.29260299</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.42442999</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
