<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 5s2p1d 11s6p2d1f 7s7p6d2f1g</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 5s3p2d1f 6s4p3d2f1g</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="69">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C H H H C H C H H H O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="69">1 1 1 1 1 1 1 2 2 1 1 2 2 3 3 3 3 3 2 1 2 2 1 2 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 2 4 1 2 2 2 1 2 1 2 2 2 3 2 2</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">55</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">55</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="C"
                        id="a1"
                        x3="1.727316"
                        y3="-0.31218"
                        z3="-1.977028"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.45597"
                        y3="-1.368625"
                        z3="-1.02603"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.086183"
                        y3="-1.871783"
                        z3="-0.916802"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.937938"
                        y3="-1.393423"
                        z3="-1.833585"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.753994"
                        y3="-0.184966"
                        z3="-2.554011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.547096"
                        y3="0.590305"
                        z3="-2.379074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.362318"
                        y3="-1.880861"
                        z3="-1.630909"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.891354"
                        y3="-1.923643"
                        z3="-2.581028"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.323957"
                        y3="-2.896847"
                        z3="-1.234346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.45523"
                        y3="-1.940315"
                        z3="-0.236056"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.87951"
                        y3="-1.501617"
                        z3="-0.196508"/>
                  <atom elementType="H"
                        id="a12"
                        x3="4.438113"
                        y3="-2.272806"
                        z3="0.335578"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.26363"
                        y3="-1.418298"
                        z3="-1.210727"/>
                  <atom elementType="O"
                        id="a14"
                        x3="2.167001"
                        y3="-2.891493"
                        z3="0.596119"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.1971"
                        y3="-2.759847"
                        z3="-0.090432"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.62143"
                        y3="0.266954"
                        z3="-3.324424"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.805695"
                        y3="-0.033108"
                        z3="-2.471062"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.858031"
                        y3="1.254996"
                        z3="-3.564271"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.825465"
                        y3="1.241478"
                        z3="-3.612331"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.359786"
                        y3="1.60805"
                        z3="-1.217424"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.284748"
                        y3="1.079456"
                        z3="-0.266103"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.283697"
                        y3="2.194334"
                        z3="-1.180355"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.060431"
                        y3="-0.148689"
                        z3="0.523545"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.495361"
                        y3="0.603164"
                        z3="-0.034507"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.532827"
                        y3="-0.191423"
                        z3="1.954208"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.054385"
                        y3="-0.949939"
                        z3="2.541563"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.466076"
                        y3="-0.421996"
                        z3="1.993917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.682668"
                        y3="0.770571"
                        z3="2.445543"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.531708"
                        y3="0.247662"
                        z3="0.483581"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.146902"
                        y3="-0.484087"
                        z3="1.011941"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.684941"
                        y3="1.215524"
                        z3="0.962009"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.895453"
                        y3="0.317513"
                        z3="-0.542223"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.150959"
                        y3="-1.057294"
                        z3="-0.640009"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.756966"
                        y3="-1.075684"
                        z3="0.374523"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-4.383913"
                        y3="-0.506021"
                        z3="-0.823481"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.145588"
                        y3="-0.59213"
                        z3="-2.120544"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.805692"
                        y3="-1.462649"
                        z3="-2.092348"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.782757"
                        y3="0.281845"
                        z3="-2.25588"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.498498"
                        y3="-0.68213"
                        z3="-2.99022"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-5.186309"
                        y3="-0.0130"
                        z3="0.355908"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.590543"
                        y3="0.051654"
                        z3="1.265442"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.002824"
                        y3="-0.715617"
                        z3="0.540163"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.650315"
                        y3="0.954955"
                        z3="0.161936"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-0.792668"
                        y3="2.553323"
                        z3="-1.4341"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.952262"
                        y3="2.847012"
                        z3="-2.468396"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-1.471435"
                        y3="3.22919"
                        z3="-0.466425"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-1.175845"
                        y3="3.098969"
                        z3="1.003676"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.087608"
                        y3="3.163793"
                        z3="1.597378"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.542551"
                        y3="3.936285"
                        z3="1.308065"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.654275"
                        y3="2.180676"
                        z3="1.264172"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-2.386907"
                        y3="4.369874"
                        z3="-0.832587"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.906012"
                        y3="5.310518"
                        z3="-0.553392"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.328376"
                        y3="4.328501"
                        z3="-0.283202"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.597212"
                        y3="4.405256"
                        z3="-1.900493"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.172863"
                        y3="-3.062229"
                        z3="0.519908"/>
                  <atom elementType="Ag"
                        id="a56"
                        x3="-2.713873"
                        y3="1.22353"
                        z3="-1.122044"/>
                  <atom elementType="C"
                        id="a57"
                        x3="0.423876"
                        y3="-2.185663"
                        z3="-6.485024"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.030067"
                        y3="-3.155992"
                        z3="-6.786533"/>
                  <atom elementType="H"
                        id="a59"
                        x3="1.389855"
                        y3="-2.040746"
                        z3="-6.967323"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.240684"
                        y3="-1.398328"
                        z3="-6.843369"/>
                  <atom elementType="C"
                        id="a61"
                        x3="0.611154"
                        y3="-2.117864"
                        z3="-4.991358"/>
                  <atom elementType="H"
                        id="a62"
                        x3="0.946465"
                        y3="-1.123409"
                        z3="-4.687798"/>
                  <atom elementType="C"
                        id="a63"
                        x3="1.48117"
                        y3="-3.198919"
                        z3="-4.405336"/>
                  <atom elementType="H"
                        id="a64"
                        x3="1.532795"
                        y3="-3.127898"
                        z3="-3.318333"/>
                  <atom elementType="H"
                        id="a65"
                        x3="1.117089"
                        y3="-4.187608"
                        z3="-4.682912"/>
                  <atom elementType="H"
                        id="a66"
                        x3="2.493283"
                        y3="-3.079374"
                        z3="-4.789496"/>
                  <atom elementType="O"
                        id="a67"
                        x3="-0.74588"
                        y3="-2.290007"
                        z3="-4.370528"/>
                  <atom elementType="H"
                        id="a68"
                        x3="-0.69075"
                        y3="-2.063786"
                        z3="-3.301963"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-1.335273"
                        y3="-1.589795"
                        z3="-4.696488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
               </bondArray>
               <formula concise="C24H38O6Ag">
                  <atomArray count="24 38 6 1" elementType="C H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">492.1213999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H29O5.C3H9O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;1-3(2)4;/h7,9,14,22,26H,8,10-11H2,1-6H3;3H,4H2,1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;57,63,61,67;56/E:(1,2)(3,4)(5,6);(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;/rA:69C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAgCHHHCHCHHHO3HH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35s44s46;;s57;s57;s57;s57;s61;s61;s63;s63;s63;s61;s67;s67;/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">1977</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">Humulone_Ag_transKeto_IPA_TS</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">248</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1518</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3884.3710629819 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">6.328e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.371 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">2.262 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.641 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">1977</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">Humulone_Ag_transKeto_IPA_TS</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">248</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1518</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3882.8858135673 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">6.357e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.310 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">0.708 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.024 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <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 OptTS 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">8192</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">TS_Active_Atoms {67 68 4}</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="C"
                              id="a1"
                              x3="1.729058"
                              y3="-0.302909"
                              z3="-1.973478"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.459629"
                              y3="-1.362116"
                              z3="-1.024971"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.090427"
                              y3="-1.866498"
                              z3="-0.915216"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.934687"
                              y3="-1.387409"
                              z3="-1.830885"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.75197"
                              y3="-0.17755"
                              z3="-2.548513"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.547501"
                              y3="0.599266"
                              z3="-2.372348"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.358858"
                              y3="-1.876948"
                              z3="-1.629764"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.885895"
                              y3="-1.929758"
                              z3="-2.580882"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.317922"
                              y3="-2.889795"
                              z3="-1.225472"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.460602"
                              y3="-1.936028"
                              z3="-0.238588"/>
                        <atom elementType="C"
                              id="a11"
                              x3="3.885109"
                              y3="-1.497941"
                              z3="-0.20128"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.444877"
                              y3="-2.271076"
                              z3="0.32674"/>
                        <atom elementType="H"
                              id="a13"
                              x3="4.266484"
                              y3="-1.411338"
                              z3="-1.216266"/>
                        <atom elementType="O"
                              id="a14"
                              x3="2.174014"
                              y3="-2.889475"
                              z3="0.591492"/>
                        <atom elementType="O"
                              id="a15"
                              x3="-0.191292"
                              y3="-2.756709"
                              z3="-0.090879"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-1.619947"
                              y3="0.274138"
                              z3="-3.319104"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.806619"
                              y3="-0.021568"
                              z3="-2.467858"/>
                        <atom elementType="O"
                              id="a18"
                              x3="0.856965"
                              y3="1.267432"
                              z3="-3.555774"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.824287"
                              y3="1.253037"
                              z3="-3.605746"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.357806"
                              y3="1.613096"
                              z3="-1.207415"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.278613"
                              y3="1.08099"
                              z3="-0.258426"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.282433"
                              y3="2.197907"
                              z3="-1.165056"/>
                        <atom elementType="C"
                              id="a23"
                              x3="4.068523"
                              y3="-0.147459"
                              z3="0.52278"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.501959"
                              y3="0.606382"
                              z3="-0.031051"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.545333"
                              y3="-0.194988"
                              z3="1.954899"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.068373"
                              y3="-0.955838"
                              z3="2.537925"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.478626"
                              y3="-0.425151"
                              z3="1.997162"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.697199"
                              y3="0.765181"
                              z3="2.449157"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.539774"
                              y3="0.248668"
                              z3="0.479646"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.156425"
                              y3="-0.484996"
                              z3="1.003631"/>
                        <atom elementType="H"
                              id="a31"
                              x3="5.694667"
                              y3="1.214864"
                              z3="0.960893"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.900394"
                              y3="0.32196"
                              z3="-0.547034"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-3.15207"
                              y3="-1.048912"
                              z3="-0.646165"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.75946"
                              y3="-1.05871"
                              z3="0.369034"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-4.386094"
                              y3="-0.502693"
                              z3="-0.834695"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-5.145791"
                              y3="-0.599962"
                              z3="-2.132147"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-5.804487"
                              y3="-1.47135"
                              z3="-2.098463"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-5.784228"
                              y3="0.271873"
                              z3="-2.275166"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.497226"
                              y3="-0.695514"
                              z3="-3.000136"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-5.19146"
                              y3="-0.003989"
                              z3="0.340278"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-4.596891"
                              y3="0.068975"
                              z3="1.249954"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.006028"
                              y3="-0.707759"
                              z3="0.528648"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-5.658213"
                              y3="0.961173"
                              z3="0.138982"/>
                        <atom elementType="C"
                              id="a44"
                              x3="-0.791895"
                              y3="2.561445"
                              z3="-1.424336"/>
                        <atom elementType="H"
                              id="a45"
                              x3="-0.942441"
                              y3="2.864823"
                              z3="-2.45722"/>
                        <atom elementType="C"
                              id="a46"
                              x3="-1.477399"
                              y3="3.229796"
                              z3="-0.456561"/>
                        <atom elementType="C"
                              id="a47"
                              x3="-1.195337"
                              y3="3.085419"
                              z3="1.014837"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-2.112428"
                              y3="3.146616"
                              z3="1.600721"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-0.563145"
                              y3="3.918435"
                              z3="1.332912"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-0.678268"
                              y3="2.163509"
                              z3="1.271442"/>
                        <atom elementType="C"
                              id="a51"
                              x3="-2.387514"
                              y3="4.375578"
                              z3="-0.820248"/>
                        <atom elementType="H"
                              id="a52"
                              x3="-1.907302"
                              y3="5.312713"
                              z3="-0.528324"/>
                        <atom elementType="H"
                              id="a53"
                              x3="-3.333834"
                              y3="4.331094"
                              z3="-0.279494"/>
                        <atom elementType="H"
                              id="a54"
                              x3="-2.58841"
                              y3="4.421174"
                              z3="-1.889575"/>
                        <atom elementType="H"
                              id="a55"
                              x3="1.179814"
                              y3="-3.060055"
                              z3="0.516912"/>
                        <atom elementType="Ag"
                              id="a56"
                              x3="-2.721482"
                              y3="1.233021"
                              z3="-1.1429"/>
                        <atom elementType="C"
                              id="a57"
                              x3="0.411479"
                              y3="-2.211892"
                              z3="-6.489072"/>
                        <atom elementType="H"
                              id="a58"
                              x3="0.005869"
                              y3="-3.182119"
                              z3="-6.77491"/>
                        <atom elementType="H"
                              id="a59"
                              x3="1.374207"
                              y3="-2.081782"
                              z3="-6.981942"/>
                        <atom elementType="H"
                              id="a60"
                              x3="-0.249367"
                              y3="-1.423102"
                              z3="-6.851101"/>
                        <atom elementType="C"
                              id="a61"
                              x3="0.612176"
                              y3="-2.127459"
                              z3="-4.997968"/>
                        <atom elementType="H"
                              id="a62"
                              x3="0.961963"
                              y3="-1.133476"
                              z3="-4.709219"/>
                        <atom elementType="C"
                              id="a63"
                              x3="1.475679"
                              y3="-3.2108"
                              z3="-4.406104"/>
                        <atom elementType="H"
                              id="a64"
                              x3="1.540234"
                              y3="-3.125209"
                              z3="-3.32083"/>
                        <atom elementType="H"
                              id="a65"
                              x3="1.096123"
                              y3="-4.198621"
                              z3="-4.6656"/>
                        <atom elementType="H"
                              id="a66"
                              x3="2.484791"
                              y3="-3.109847"
                              z3="-4.803212"/>
                        <atom elementType="O"
                              id="a67"
                              x3="-0.740375"
                              y3="-2.27624"
                              z3="-4.364308"/>
                        <atom elementType="H"
                              id="a68"
                              x3="-0.680904"
                              y3="-2.050758"
                              z3="-3.293435"/>
                        <atom elementType="H"
                              id="a69"
                              x3="-1.322634"
                              y3="-1.56947"
                              z3="-4.688552"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a55" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a44" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a29" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a33 a56" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a56" order="S"/>
                        <bond atomRefs2="a35 a40" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a56" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a46 a56" order="S"/>
                        <bond atomRefs2="a46 a51" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a57 a61" order="S"/>
                        <bond atomRefs2="a57 a60" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a57 a59" order="S"/>
                        <bond atomRefs2="a61 a63" order="S"/>
                        <bond atomRefs2="a61 a67" order="S"/>
                        <bond atomRefs2="a61 a62" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a65" order="S"/>
                        <bond atomRefs2="a63 a66" order="S"/>
                        <bond atomRefs2="a67 a68" order="S"/>
                        <bond atomRefs2="a67 a69" order="S"/>
                     </bondArray>
                     <formula concise="C24H38O6Ag">
                        <atomArray count="24 38 6 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">492.1213999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H29O5.C3H9O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;1-3(2)4;/h7,9,14,22,26H,8,10-11H2,1-6H3;3H,4H2,1-2H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;57,63,61,67;56/E:(1,2)(3,4)(5,6);(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;/rA:69C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAgCHHHCHCHHHO3HH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35s44s46;;s57;s57;s57;s57;s61;s61;s63;s63;s63;s61;s67;s67;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.729885"
                              y3="-0.303529"
                              z3="-1.970563"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.460423"
                              y3="-1.362235"
                              z3="-1.021531"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.091011"
                              y3="-1.865551"
                              z3="-0.910727"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.933718"
                              y3="-1.38792"
                              z3="-1.828097"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.749941"
                              y3="-0.179359"
                              z3="-2.547734"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.548322"
                              y3="0.598791"
                              z3="-2.36936"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.358156"
                              y3="-1.876465"
                              z3="-1.625379"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.884539"
                              y3="-1.936568"
                              z3="-2.576439"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.316734"
                              y3="-2.886519"
                              z3="-1.21416"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.461706"
                              y3="-1.93722"
                              z3="-0.236281"/>
                        <atom elementType="C"
                              id="a11"
                              x3="3.887077"
                              y3="-1.501854"
                              z3="-0.202243"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.446663"
                              y3="-2.275997"
                              z3="0.32451"/>
                        <atom elementType="H"
                              id="a13"
                              x3="4.266043"
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                        <bond atomRefs2="a40 a41" order="S"/>
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                        <bond atomRefs2="a44 a46" order="S"/>
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                        <bond atomRefs2="a47 a48" order="S"/>
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                     <formula concise="C24H38O6Ag">
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                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">492.1213999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H29O5.C3H9O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;1-3(2)4;/h7,9,14,22,26H,8,10-11H2,1-6H3;3H,4H2,1-2H3;">
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               </module>
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                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
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                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
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                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
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                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a55" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a44" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a29" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
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                        <bond atomRefs2="a33 a56" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
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                        <bond atomRefs2="a35 a56" order="S"/>
                        <bond atomRefs2="a35 a40" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a56" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a46 a56" order="S"/>
                        <bond atomRefs2="a46 a51" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a57 a61" order="S"/>
                        <bond atomRefs2="a57 a60" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a57 a59" order="S"/>
                        <bond atomRefs2="a61 a63" order="S"/>
                        <bond atomRefs2="a61 a67" order="S"/>
                        <bond atomRefs2="a61 a62" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a65" order="S"/>
                        <bond atomRefs2="a63 a66" order="S"/>
                        <bond atomRefs2="a67 a68" order="S"/>
                        <bond atomRefs2="a67 a69" order="S"/>
                     </bondArray>
                     <formula concise="C24H38O6Ag">
                        <atomArray count="24 38 6 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">492.1213999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H29O5.C3H9O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;1-3(2)4;/h7,9,14,22,26H,8,10-11H2,1-6H3;3H,4H2,1-2H3;">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a57 a61" order="S"/>
                        <bond atomRefs2="a57 a60" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a57 a59" order="S"/>
                        <bond atomRefs2="a61 a63" order="S"/>
                        <bond atomRefs2="a61 a67" order="S"/>
                        <bond atomRefs2="a61 a62" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a65" order="S"/>
                        <bond atomRefs2="a63 a66" order="S"/>
                        <bond atomRefs2="a67 a68" order="S"/>
                        <bond atomRefs2="a67 a69" order="S"/>
                     </bondArray>
                     <formula concise="C24H38O6Ag">
                        <atomArray count="24 38 6 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">492.1213999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H29O5.C3H9O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;1-3(2)4;/h7,9,14,22,26H,8,10-11H2,1-6H3;3H,4H2,1-2H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;57,63,61,67;56/E:(1,2)(3,4)(5,6);(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;/rA:69C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAgCHHHCHCHHHO3HH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35s44s46;;s57;s57;s57;s57;s61;s61;s63;s63;s63;s61;s67;s67;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.729314"
                              y3="-0.301028"
                              z3="-1.968752"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.460793"
                              y3="-1.360742"
                              z3="-1.020578"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.091666"
                              y3="-1.864971"
                              z3="-0.909462"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-0.933791"
                              y3="-1.387359"
                              z3="-1.8261"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.750838"
                              y3="-0.178547"
                              z3="-2.545125"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.546972"
                              y3="0.600322"
                              z3="-2.367576"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.358091"
                              y3="-1.876585"
                              z3="-1.623643"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.883746"
                              y3="-1.938647"
                              z3="-2.575001"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.316136"
                              y3="-2.885969"
                              z3="-1.210863"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.462977"
                              y3="-1.936559"
                              z3="-0.236982"/>
                        <atom elementType="C"
                              id="a11"
                              x3="3.888558"
                              y3="-1.501795"
                              z3="-0.204464"/>
                        <atom elementType="H"
                              id="a12"
                              x3="4.448621"
                              y3="-2.276995"
                              z3="0.320214"/>
                        <atom elementType="H"
                              id="a13"
                              x3="4.265936"
                              y3="-1.414549"
                              z3="-1.22088"/>
                        <atom elementType="O"
                              id="a14"
                              x3="2.177067"
                              y3="-2.889814"
                              z3="0.593537"/>
                        <atom elementType="O"
                              id="a15"
                              x3="-0.189785"
                              y3="-2.754142"
                              z3="-0.084131"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-1.618466"
                              y3="0.271128"
                              z3="-3.3177"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.806533"
                              y3="-0.018641"
                              z3="-2.463287"/>
                        <atom elementType="O"
                              id="a18"
                              x3="0.856875"
                              y3="1.270207"
                              z3="-3.54979"/>
                        <atom elementType="H"
                              id="a19"
                              x3="1.824222"
                              y3="1.255099"
                              z3="-3.599814"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.354207"
                              y3="1.612982"
                              z3="-1.201951"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.268508"
                              y3="1.0797"
                              z3="-0.254225"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.280386"
                              y3="2.19491"
                              z3="-1.153985"/>
                        <atom elementType="C"
                              id="a23"
                              x3="4.078232"
                              y3="-0.152757"
                              z3="0.52065"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.509556"
                              y3="0.602855"
                              z3="-0.028549"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.5635"
                              y3="-0.201991"
                              z3="1.955736"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.089239"
                              y3="-0.964287"
                              z3="2.534428"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.496823"
                              y3="-0.431112"
                              z3="2.003946"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.719283"
                              y3="0.757244"
                              z3="2.450573"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.549837"
                              y3="0.241073"
                              z3="0.469293"/>
                        <atom elementType="H"
                              id="a30"
                              x3="6.168471"
                              y3="-0.494431"
                              z3="0.988338"/>
                        <atom elementType="H"
                              id="a31"
                              x3="5.709184"
                              y3="1.206231"
                              z3="0.951155"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.904318"
                              y3="0.315465"
                              z3="-0.559438"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-3.153814"
                              y3="-1.04133"
                              z3="-0.648329"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.760533"
                              y3="-1.039244"
                              z3="0.366668"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-4.389417"
                              y3="-0.500618"
                              z3="-0.841934"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-5.149463"
                              y3="-0.613393"
                              z3="-2.13791"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-5.807802"
                              y3="-1.484578"
                              z3="-2.093941"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-5.788333"
                              y3="0.256404"
                              z3="-2.291154"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.501064"
                              y3="-0.71902"
                              z3="-3.004837"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-5.195437"
                              y3="0.00874"
                              z3="0.327992"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-4.600533"
                              y3="0.093035"
                              z3="1.236494"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.008321"
                              y3="-0.694737"
                              z3="0.524561"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-5.664466"
                              y3="0.970607"
                              z3="0.116519"/>
                        <atom elementType="C"
                              id="a44"
                              x3="-0.791137"
                              y3="2.565768"
                              z3="-1.423352"/>
                        <atom elementType="H"
                              id="a45"
                              x3="-0.930927"
                              y3="2.876355"
                              z3="-2.455618"/>
                        <atom elementType="C"
                              id="a46"
                              x3="-1.483487"
                              y3="3.230593"
                              z3="-0.457976"/>
                        <atom elementType="C"
                              id="a47"
                              x3="-1.216747"
                              y3="3.076019"
                              z3="1.01523"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-2.139411"
                              y3="3.138264"
                              z3="1.592131"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-0.583662"
                              y3="3.903864"
                              z3="1.344881"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-0.707029"
                              y3="2.149943"
                              z3="1.271538"/>
                        <atom elementType="C"
                              id="a51"
                              x3="-2.386266"
                              y3="4.381614"
                              z3="-0.823147"/>
                        <atom elementType="H"
                              id="a52"
                              x3="-1.905727"
                              y3="5.315272"
                              z3="-0.520787"/>
                        <atom elementType="H"
                              id="a53"
                              x3="-3.337834"
                              y3="4.336934"
                              z3="-0.291729"/>
                        <atom elementType="H"
                              id="a54"
                              x3="-2.576799"
                              y3="4.434635"
                              z3="-1.894039"/>
                        <atom elementType="H"
                              id="a55"
                              x3="1.182549"
                              y3="-3.058852"
                              z3="0.521792"/>
                        <atom elementType="Ag"
                              id="a56"
                              x3="-2.727984"
                              y3="1.238971"
                              z3="-1.170187"/>
                        <atom elementType="C"
                              id="a57"
                              x3="0.404847"
                              y3="-2.20843"
                              z3="-6.483212"/>
                        <atom elementType="H"
                              id="a58"
                              x3="0.005621"
                              y3="-3.181474"
                              z3="-6.768364"/>
                        <atom elementType="H"
                              id="a59"
                              x3="1.365413"
                              y3="-2.071153"
                              z3="-6.978352"/>
                        <atom elementType="H"
                              id="a60"
                              x3="-0.262604"
                              y3="-1.424351"
                              z3="-6.843436"/>
                        <atom elementType="C"
                              id="a61"
                              x3="0.608214"
                              y3="-2.123071"
                              z3="-4.992493"/>
                        <atom elementType="H"
                              id="a62"
                              x3="0.950898"
                              y3="-1.126415"
                              z3="-4.704008"/>
                        <atom elementType="C"
                              id="a63"
                              x3="1.481405"
                              y3="-3.20006"
                              z3="-4.403233"/>
                        <atom elementType="H"
                              id="a64"
                              x3="1.547276"
                              y3="-3.115003"
                              z3="-3.318007"/>
                        <atom elementType="H"
                              id="a65"
                              x3="1.109129"
                              y3="-4.190604"
                              z3="-4.662856"/>
                        <atom elementType="H"
                              id="a66"
                              x3="2.488965"
                              y3="-3.090779"
                              z3="-4.802087"/>
                        <atom elementType="O"
                              id="a67"
                              x3="-0.741668"
                              y3="-2.282497"
                              z3="-4.356021"/>
                        <atom elementType="H"
                              id="a68"
                              x3="-0.681329"
                              y3="-2.053127"
                              z3="-3.2849"/>
                        <atom elementType="H"
                              id="a69"
                              x3="-1.32997"
                              y3="-1.581278"
                              z3="-4.681116"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a55" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a44" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a29" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a33 a56" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a56" order="S"/>
                        <bond atomRefs2="a35 a40" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a56" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a46 a56" order="S"/>
                        <bond atomRefs2="a46 a51" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a57 a61" order="S"/>
                        <bond atomRefs2="a57 a60" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a57 a59" order="S"/>
                        <bond atomRefs2="a61 a63" order="S"/>
                        <bond atomRefs2="a61 a67" order="S"/>
                        <bond atomRefs2="a61 a62" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a65" order="S"/>
                        <bond atomRefs2="a63 a66" order="S"/>
                        <bond atomRefs2="a67 a68" order="S"/>
                        <bond atomRefs2="a67 a69" order="S"/>
                     </bondArray>
                     <formula concise="C24H38O6Ag">
                        <atomArray count="24 38 6 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">492.1213999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H29O5.C3H9O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;1-3(2)4;/h7,9,14,22,26H,8,10-11H2,1-6H3;3H,4H2,1-2H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;57,63,61,67;56/E:(1,2)(3,4)(5,6);(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;/rA:69C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAgCHHHCHCHHHO3HH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35s44s46;;s57;s57;s57;s57;s61;s61;s63;s63;s63;s61;s67;s67;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1535.797047900824</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1535.797065316775</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1535.797068650381</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1535.797070246290</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1535.797070545557</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1535.797070545699</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="69">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="69">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C H H H C H C H H H O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="69">-0.273841 -0.145906 -0.263125 -0.133560 -0.319371 -0.254458 -0.009093 0.025542 0.045849 -0.126380 0.006294 0.041336 0.034198 0.424286 0.154363 0.074844 0.141189 0.320107 -0.137455 0.007214 0.036416 0.048687 -0.100400 0.021859 0.012643 0.021886 0.008318 0.016720 0.018612 0.018820 0.017005 0.017372 -0.001467 0.043166 -0.102782 0.034051 0.035571 0.030172 0.022911 0.031917 0.027874 0.036507 0.025752 -0.007953 0.049578 -0.098254 0.035445 0.029958 0.037766 0.022109 0.035052 0.036006 0.026682 0.030310 -0.172739 0.366892 0.026763 0.027108 0.036109 0.021976 -0.094221 0.025843 0.029171 0.021149 0.027265 0.036566 0.617692 -0.057266 -0.042650</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="69">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C H H H C H C H H H O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="69">5.9184 6.3550 5.7337 6.0613 6.1395 5.3582 6.1950 0.9006 0.8697 5.7076 6.1379 0.8879 0.8809 8.2521 8.4359 8.4358 8.3787 8.3675 0.7894 6.2946 0.8771 0.8763 5.9970 0.9575 6.2503 0.9035 0.9255 0.9068 6.2650 0.9093 0.9104 0.9040 6.1536 0.8204 5.9037 6.2247 0.8663 0.9004 0.9068 6.2053 0.9060 0.8739 0.9064 6.1470 0.8095 5.9496 6.2180 0.8977 0.8678 0.9067 6.1968 0.8760 0.9057 0.9009 0.7597 18.8627 6.2164 0.8913 0.8971 0.9015 5.9794 0.8823 6.2155 0.9033 0.8885 0.8855 8.0968 0.7290 0.7652</array>
                     <array dataType="xsd:double" dictRef="o:za" size="69">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 19.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="69">0.0816 -0.3550 0.2663 -0.0613 -0.1395 0.6418 -0.1950 0.0994 0.1303 0.2924 -0.1379 0.1121 0.1191 -0.2521 -0.4359 -0.4358 -0.3787 -0.3675 0.2106 -0.2946 0.1229 0.1237 0.0030 0.0425 -0.2503 0.0965 0.0745 0.0932 -0.2650 0.0907 0.0896 0.0960 -0.1536 0.1796 0.0963 -0.2247 0.1337 0.0996 0.0932 -0.2053 0.0940 0.1261 0.0936 -0.1470 0.1905 0.0504 -0.2180 0.1023 0.1322 0.0933 -0.1968 0.1240 0.0943 0.0991 0.2403 0.1373 -0.2164 0.1087 0.1029 0.0985 0.0206 0.1177 -0.2155 0.0967 0.1115 0.1145 -0.0968 0.2710 0.2348</array>
                     <array dataType="xsd:double" dictRef="o:va" size="69">4.0155 3.2592 3.9824 3.2861 3.9553 3.4532 4.0817 1.0018 1.0213 3.8616 3.8080 1.0255 1.0268 2.3069 2.0872 2.0074 2.0825 2.1216 1.0608 3.9680 1.0040 1.0170 3.8768 1.0168 3.9208 1.0098 1.0093 1.0056 3.9469 1.0047 1.0069 1.0044 3.7680 1.0225 3.6590 3.9273 0.9951 1.0095 1.0158 3.9383 1.0075 0.9962 1.0039 3.6236 1.0352 3.7854 3.9336 1.0051 0.9967 1.0072 3.9358 0.9979 1.0038 1.0091 1.1046 1.6491 3.9507 1.0043 1.0086 1.0076 3.8390 1.0267 3.9126 1.0097 1.0085 1.0081 2.4360 1.0689 1.0217</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="69">4.0155 3.2592 3.9824 3.2861 3.9553 3.4532 4.0817 1.0018 1.0213 3.8616 3.8080 1.0255 1.0268 2.3069 2.0872 2.0074 2.0825 2.1216 1.0608 3.9680 1.0040 1.0170 3.8768 1.0168 3.9208 1.0098 1.0093 1.0056 3.9469 1.0047 1.0069 1.0044 3.7680 1.0225 3.6590 3.9273 0.9951 1.0095 1.0158 3.9383 1.0075 0.9962 1.0039 3.6236 1.0352 3.7854 3.9336 1.0051 0.9967 1.0072 3.9358 0.9979 1.0038 1.0091 1.1046 1.6491 3.9507 1.0043 1.0086 1.0076 3.8390 1.0267 3.9126 1.0097 1.0085 1.0081 2.4360 1.0689 1.0217</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="69">-0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 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="74">0.9997 0.8704 1.9503 1.0510 1.3279 1.1065 1.7879 1.0825 0.9268 0.2714 0.8662 1.8390 1.1364 0.8084 1.0115 0.9726 1.0140 0.9455 1.4325 0.9910 0.9996 0.9089 0.8225 0.2303 0.1469 0.9526 1.0167 0.9585 0.9568 1.0067 0.9534 0.9550 0.9837 0.9827 0.9958 0.9848 0.9935 0.9953 1.0030 1.3770 0.3913 0.9844 0.9935 0.2920 0.9763 0.9820 0.9956 0.9879 0.9683 0.9849 0.9865 1.3947 0.3504 1.0090 1.0087 0.3087 0.9813 0.9734 0.9917 0.9695 0.9815 0.9877 0.9876 0.9764 0.9801 0.9886 0.9697 0.9960 0.7603 0.9639 0.9803 0.9807 0.6537 0.9529</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="74">0 1 0 5 0 16 1 2 1 9 2 3 2 14 3 4 3 6 3 67 4 5 4 15 5 17 5 19 6 7 6 8 6 32 9 10 9 13 10 11 10 12 10 22 13 54 14 54 15 55 17 18 19 20 19 21 19 43 22 23 22 24 22 28 24 25 24 26 24 27 28 29 28 30 28 31 32 33 32 34 32 55 34 35 34 39 34 55 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 45 43 55 45 46 45 50 45 55 46 47 46 48 46 49 50 51 50 52 50 53 56 57 56 58 56 59 56 60 60 61 60 62 60 66 62 63 62 64 62 65 66 67 66 68</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="69">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="69">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C H H H C H C H H H O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="69">0.081609 -0.354994 0.266314 -0.061345 -0.139502 0.641829 -0.195047 0.099378 0.130285 0.292421 -0.137857 0.112054 0.119099 -0.252104 -0.435894 -0.435767 -0.378745 -0.367463 0.210576 -0.294631 0.122885 0.123723 0.003044 0.042509 -0.250327 0.096506 0.074540 0.093201 -0.265010 0.090652 0.089630 0.095974 -0.153555 0.179592 0.096320 -0.224662 0.133726 0.099556 0.093164 -0.205280 0.093988 0.126071 0.093573 -0.147034 0.190492 0.050379 -0.217986 0.102305 0.132161 0.093320 -0.196754 0.123971 0.094277 0.099058 0.240275 0.137332 -0.216417 0.108679 0.102943 0.098472 0.020565 0.117701 -0.215502 0.096680 0.111504 0.114515 -0.096769 0.271008 0.234786</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="200">7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="200">17.82 25.02 30.30 33.46 37.88 47.04 48.25 56.11 67.57 78.00 91.22 92.73 98.91 102.47 105.62 119.67 121.33 130.71 146.01 160.13 162.34 170.69 182.98 191.27 196.66 214.09 217.51 221.24 229.10 231.06 235.03 248.78 263.45 268.03 280.67 291.19 301.82 319.13 329.17 341.86 354.23 365.39 370.93 383.14 392.51 405.30 413.53 414.30 422.53 443.71 453.11 467.15 473.68 483.65 491.01 515.40 519.06 538.55 562.77 577.92 581.42 622.74 660.64 711.94 746.47 762.00 776.24 800.18 813.00 816.04 829.77 861.72 878.63 887.18 909.91 920.43 924.39 926.38 940.61 944.06 958.33 960.70 967.46 974.25 974.71 983.48 987.06 1014.63 1025.81 1034.29 1036.53 1050.77 1070.33 1092.33 1097.41 1101.08 1105.18 1105.71 1116.93 1122.60 1134.71 1154.57 1163.28 1176.66 1189.20 1201.43 1207.77 1218.19 1242.31 1253.82 1270.46 1279.17 1288.60 1318.33 1320.35 1323.52 1333.27 1352.01 1370.45 1377.74 1379.24 1392.54 1393.59 1406.42 1409.32 1418.51 1424.55 1425.17 1427.65 1434.06 1435.98 1436.38 1439.53 1441.19 1449.63 1459.89 1462.62 1468.95 1476.61 1477.39 1484.45 1487.69 1488.53 1489.05 1494.61 1495.22 1496.83 1497.39 1500.77 1504.92 1505.35 1510.06 1510.28 1510.41 1514.13 1542.75 1617.04 1649.10 1660.88 1671.05 1682.22 1753.24 1813.62 2879.93 3051.79 3055.53 3055.81 3057.20 3058.60 3063.35 3063.59 3063.96 3069.68 3073.95 3092.87 3093.52 3096.02 3119.45 3122.45 3122.83 3124.13 3129.93 3130.11 3130.86 3135.50 3140.15 3140.37 3150.42 3151.30 3154.15 3155.26 3155.71 3162.62 3164.12 3166.45 3166.49 3168.40 3170.26 3718.16 3720.88</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="200">0.000515 0.001622 0.001322 0.000188 0.002901 0.001687 0.000785 0.003513 0.000408 0.000520 0.000543 0.004549 0.001495 0.000463 0.004716 0.000565 0.002177 0.001910 0.000869 0.002085 0.003975 0.000044 0.017082 0.013978 0.001545 0.010856 0.001446 0.005346 0.014398 0.000866 0.000357 0.010465 0.000364 0.012504 0.014732 0.004378 0.000085 0.012559 0.002893 0.000243 0.000488 0.005513 0.002445 0.001694 0.000678 0.003813 0.001145 0.000468 0.000429 0.000367 0.000752 0.006894 0.003815 0.003437 0.000474 0.000905 0.001136 0.003555 0.003277 0.005005 0.005920 0.004028 0.000990 0.000887 0.008634 0.000128 0.001774 0.000029 0.002903 0.006552 0.000686 0.001556 0.000181 0.003710 0.000551 0.002271 0.002009 0.003253 0.000030 0.001190 0.000110 0.000266 0.000295 0.000571 0.000661 0.000130 0.000553 0.017271 0.000308 0.001208 0.001219 0.005939 0.002612 0.004245 0.003096 0.000505 0.002436 0.000993 0.003663 0.000407 0.000798 0.000337 0.001911 0.001888 0.004173 0.001074 0.003885 0.018035 0.000811 0.000331 0.004703 0.004752 0.006421 0.003202 0.009580 0.002062 0.005387 0.005831 0.002281 0.001116 0.001183 0.000415 0.000878 0.005351 0.004563 0.000117 0.001580 0.001060 0.000888 0.000207 0.000236 0.000514 0.007533 0.000933 0.002194 0.001648 0.002612 0.002144 0.000063 0.000209 0.000108 0.000159 0.000354 0.000156 0.000585 0.000839 0.000399 0.001061 0.000564 0.000870 0.002561 0.000311 0.001605 0.000299 0.000439 0.028728 0.055763 0.010107 0.001339 0.000504 0.006705 0.008904 0.027530 0.013703 0.000399 0.000345 0.000009 0.000096 0.000103 0.000129 0.000247 0.000080 0.000072 0.000033 0.000004 0.000217 0.000208 0.000109 0.000065 0.000679 0.000048 0.000083 0.000336 0.000075 0.000422 0.000029 0.000452 0.000103 0.000074 0.000206 0.000158 0.000143 0.000009 0.000080 0.000074 0.000261 0.000100 0.000100 0.001245 0.002057</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="200">0.008765 0.015294 0.014290 0.030821 -0.025913 -0.000234 0.022415 -0.028201 0.004952 0.004485 0.012779 0.002033 0.048220 -0.015095 -0.018666 0.028245 0.018659 -0.023266 0.019769 0.000964 -0.019831 -0.012410 0.031469 0.048671 -0.005209 -0.000422 -0.019500 0.014168 0.000165 -0.017855 0.009020 0.007567 -0.020103 -0.040758 0.009684 0.052858 -0.035928 -0.007658 -0.012041 -0.010852 -0.013021 -0.013273 -0.045342 0.032166 0.040323 0.015964 -0.011099 -0.013666 0.015104 -0.029839 -0.032537 -0.013828 -0.023068 -0.034454 -0.005541 0.006543 0.028201 0.016666 0.021879 0.036445 0.004084 0.045537 0.043414 0.000416 0.004474 0.004865 0.007538 -0.071074 -0.109424 -0.000997 -0.058588 -0.102686 -0.005177 -0.011367 -0.037269 -0.018843 0.052692 0.087888 0.003192 0.019557 0.032453 -0.018285 0.030078 0.064082 -0.031781 0.060088 0.098882 -0.001628 0.010155 0.027566 0.005978 -0.007876 -0.016096 0.019272 -0.060554 -0.080168 -0.002974 -0.005473 -0.018029 -0.000316 -0.060754 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               </module>
               <module cmlx:templateRef="orbitalenergies">
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         <module dictRef="cc:finalization" id="finalization">
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                  <atom elementType="H"
                        id="a13"
                        x3="4.265704"
                        y3="-1.415101"
                        z3="-1.221079"/>
                  <atom elementType="O"
                        id="a14"
                        x3="2.176939"
                        y3="-2.889862"
                        z3="0.59387"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.189976"
                        y3="-2.753938"
                        z3="-0.083531"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.618703"
                        y3="0.271093"
                        z3="-3.317314"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.806369"
                        y3="-0.018901"
                        z3="-2.46317"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.856743"
                        y3="1.270031"
                        z3="-3.549567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.824089"
                        y3="1.254891"
                        z3="-3.599611"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.354005"
                        y3="1.612926"
                        z3="-1.20175"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.268106"
                        y3="1.07969"
                        z3="-0.254014"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.280201"
                        y3="2.194817"
                        z3="-1.153656"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.07864"
                        y3="-0.153175"
                        z3="0.520417"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.509863"
                        y3="0.602487"
                        z3="-0.028602"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.564394"
                        y3="-0.20229"
                        z3="1.955679"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.090289"
                        y3="-0.964566"
                        z3="2.534244"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.497722"
                        y3="-0.431356"
                        z3="2.004255"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.720382"
                        y3="0.756973"
                        z3="2.450397"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.550276"
                        y3="0.240466"
                        z3="0.468522"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.169006"
                        y3="-0.495097"
                        z3="0.987373"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.709918"
                        y3="1.205618"
                        z3="0.950292"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.904397"
                        y3="0.314774"
                        z3="-0.56034"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.154046"
                        y3="-1.04124"
                        z3="-0.648234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.760724"
                        y3="-1.038808"
                        z3="0.366747"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-4.389711"
                        y3="-0.500691"
                        z3="-0.841922"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.149808"
                        y3="-0.613878"
                        z3="-2.13783"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.808199"
                        y3="-1.485009"
                        z3="-2.093541"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.788632"
                        y3="0.255901"
                        z3="-2.291363"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.50145"
                        y3="-0.71985"
                        z3="-3.004743"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-5.195724"
                        y3="0.008928"
                        z3="0.327896"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.600776"
                        y3="0.093565"
                        z3="1.236335"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.008519"
                        y3="-0.69458"
                        z3="0.524723"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.66487"
                        y3="0.970681"
                        z3="0.116156"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-0.791239"
                        y3="2.565747"
                        z3="-1.423443"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.930747"
                        y3="2.876281"
                        z3="-2.455758"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-1.483799"
                        y3="3.230625"
                        z3="-0.458311"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-1.217444"
                        y3="3.076072"
                        z3="1.014969"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.140228"
                        y3="3.138566"
                        z3="1.591652"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.584226"
                        y3="3.903772"
                        z3="1.344729"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.708017"
                        y3="2.149879"
                        z3="1.271429"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-2.386392"
                        y3="4.381697"
                        z3="-0.823787"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.905872"
                        y3="5.315337"
                        z3="-0.521345"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.338118"
                        y3="4.337115"
                        z3="-0.292643"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.576615"
                        y3="4.434674"
                        z3="-1.894738"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.182382"
                        y3="-3.058742"
                        z3="0.522295"/>
                  <atom elementType="Ag"
                        id="a56"
                        x3="-2.728371"
                        y3="1.239076"
                        z3="-1.170726"/>
                  <atom elementType="C"
                        id="a57"
                        x3="0.405324"
                        y3="-2.207707"
                        z3="-6.482983"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.006272"
                        y3="-3.18077"
                        z3="-6.768309"/>
                  <atom elementType="H"
                        id="a59"
                        x3="1.365942"
                        y3="-2.070245"
                        z3="-6.97798"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.262177"
                        y3="-1.423672"
                        z3="-6.843194"/>
                  <atom elementType="C"
                        id="a61"
                        x3="0.608526"
                        y3="-2.122506"
                        z3="-4.992238"/>
                  <atom elementType="H"
                        id="a62"
                        x3="0.951006"
                        y3="-1.125833"
                        z3="-4.703562"/>
                  <atom elementType="C"
                        id="a63"
                        x3="1.481752"
                        y3="-3.199475"
                        z3="-4.403002"/>
                  <atom elementType="H"
                        id="a64"
                        x3="1.547421"
                        y3="-3.114596"
                        z3="-3.317745"/>
                  <atom elementType="H"
                        id="a65"
                        x3="1.109676"
                        y3="-4.190025"
                        z3="-4.662872"/>
                  <atom elementType="H"
                        id="a66"
                        x3="2.489369"
                        y3="-3.089962"
                        z3="-4.80165"/>
                  <atom elementType="O"
                        id="a67"
                        x3="-0.741468"
                        y3="-2.282185"
                        z3="-4.355923"/>
                  <atom elementType="H"
                        id="a68"
                        x3="-0.681204"
                        y3="-2.05312"
                        z3="-3.284951"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-1.329774"
                        y3="-1.580874"
                        z3="-4.680848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a56" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
               </bondArray>
               <formula concise="C24H38O6Ag">
                  <atomArray count="24 38 6 1" elementType="C H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">492.1213999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H29O5.C3H9O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;1-3(2)4;/h7,9,14,22,26H,8,10-11H2,1-6H3;3H,4H2,1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;57,63,61,67;56/E:(1,2)(3,4)(5,6);(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;/rA:69C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHCHCCHHHCHHHHAgCHHHCHCHHHO3HH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35s44s46;;s57;s57;s57;s57;s61;s61;s63;s63;s63;s61;s67;s67;/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">-1535.75122290</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3884.37106298</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5420.12228589</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9858.00462133</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4437.88233545</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2974.51951641</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1438.76829351</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.06740691</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">123.999935201393</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">123.999935201393</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">247.999870402785</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-144.202498030848</scalar>
                  </list>
               </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">530.43</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1535.17144092</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1535.17049671</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1535.17049671</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.09942831</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1535.26992501</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.52712289</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1518">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 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21.1726 21.3118 21.3638 21.4550 21.6534 21.7326 21.8421 21.9635 22.1159 22.2369 22.4074 22.5210 22.6883 22.8181 22.8959 23.0642 23.1769 23.2569 23.3809 23.4263 23.4688 23.6377 23.8377 23.8973 24.0522 24.1020 24.1658 24.3137 24.4505 24.5114 24.6642 24.7683 24.7941 24.8492 24.9111 25.0686 25.1284 25.2869 25.3557 25.4346 25.5969 25.6508 25.6918 25.7642 25.9185 26.0705 26.1209 26.1828 26.2641 26.4199 26.4726 26.6075 26.6276 26.7082 26.9107 26.9547 27.2365 27.2694 27.3378 27.4536 27.5223 27.5673 27.7754 27.8162 27.9093 28.0025 28.0325 28.2526 28.3552 28.4404 28.6104 28.7162 28.8706 28.9424 28.9732 29.1573 29.1922 29.2985 29.4777 29.5430 29.6574 29.7364 29.8708 29.9569 30.0450 30.1417 30.2514 30.3905 30.4732 30.5301 30.7021 30.7808 30.9205 30.9666 31.0938 31.1367 31.2518 31.3684 31.4896 31.5958 31.6239 31.7148 31.7836 31.8770 32.0178 32.1893 32.3175 32.3887 32.4346 32.5427 32.6593 32.7103 32.8586 32.9215 33.0938 33.1845 33.2861 33.3648 33.4405 33.6012 33.6841 33.8461 33.8813 34.0775 34.1399 34.2447 34.3515 34.4275 34.4947 34.5713 34.8274 35.0068 35.1632 35.1918 35.3487 35.4657 35.5848 35.7280 35.7964 35.8977 36.0021 36.1653 36.2547 36.3451 36.4335 36.6451 36.7859 36.8511 36.9735 37.0817 37.1470 37.2898 37.4324 37.5223 37.6768 37.7213 37.8252 37.9799 38.0066 38.2328 38.2548 38.3103 38.4285 38.4854 38.5834 38.7090 38.8453 38.9064 38.9896 39.0696 39.2060 39.2366 39.3179 39.4212 39.4759 39.5866 39.7224 39.7916 39.8980 39.9359 40.0377 40.1211 40.2011 40.3203 40.3955 40.4998 40.5774 40.6749 40.7908 40.8678 40.9459 40.9708 41.0393 41.0971 41.2163 41.3130 41.3610 41.4233 41.5937 41.7241 41.8224 41.8765 41.9452 42.0387 42.1171 42.2401 42.2551 42.3138 42.4658 42.5774 42.6631 42.7719 42.8365 42.8930 43.0119 43.0833 43.1717 43.2382 43.3123 43.3705 43.6261 43.8063 43.8576 43.9641 44.1514 44.2970 44.3526 44.4665 44.5232 44.5357 44.6816 44.7391 44.7610 45.0091 45.0484 45.1306 45.3001 45.6650 45.8259 45.9653 46.1651 46.3103 46.4647 46.5581 46.7660 47.0452 47.0865 47.2632 47.4346 47.6138 47.7616 47.8857 48.1277 48.4396 48.5006 48.6730 48.7096 49.0644 49.2320 49.3944 49.5531 49.6503 50.0671 50.1872 50.3718 50.6522 50.7119 51.0715 51.2040 51.3839 51.4758 51.6439 51.8782 51.9160 52.2060 52.5342 52.6233 52.7921 53.0700 53.1414 53.3567 53.5004 53.8195 53.8940 54.0470 54.1415 54.2858 54.3204 54.6261 54.8943 54.9954 55.0767 55.1368 55.3147 55.3723 55.6156 55.7135 55.8027 55.8813 56.2569 56.4565 56.4929 56.5210 56.7813 56.9928 57.2095 57.3157 57.6478 57.7024 57.9648 58.1510 58.3076 58.4387 58.6161 58.6796 58.8461 59.0556 59.1629 59.2306 59.4020 59.6073 59.8178 59.9401 60.1474 60.2707 60.3218 60.5356 60.8281 61.0595 61.2119 61.3963 61.5130 61.6633 61.7895 62.0555 62.1360 62.5584 62.6885 62.8005 63.0506 63.3485 63.7204 63.8201 63.8722 64.0436 64.3331 64.4502 64.7441 65.2318 65.3763 65.4808 65.5889 65.7392 66.0544 66.3011 66.4098 66.6441 66.8459 67.2167 67.4100 67.4280 67.5400 67.6794 67.9952 68.0623 68.2418 68.3500 68.5635 68.5776 68.6802 68.7511 68.8516 68.8808 68.9453 69.0351 69.1647 69.3119 69.5138 69.6698 69.9450 69.9936 70.1910 70.2520 70.6005 70.7769 70.8540 70.9206 71.0884 71.1773 71.4034 71.4431 71.8014 71.9553 72.1989 72.3046 72.5017 72.8076 72.9211 73.0531 73.1169 73.2256 73.2687 73.4770 73.4921 73.5922 73.7564 73.8484 73.9651 74.0859 74.2455 74.3441 74.7216 74.8199 75.0045 75.1410 75.2020 75.3308 75.4732 75.5775 75.6760 75.8327 75.8922 75.9462 76.0968 76.1612 76.2316 76.3284 76.4635 76.6322 76.7947 76.8294 76.9956 77.1329 77.1841 77.3572 77.3913 77.4912 77.7126 77.8422 78.0375 78.1333 78.2276 78.3349 78.5077 78.5428 78.6972 78.7260 78.8749 78.8772 79.0777 79.1318 79.2112 79.2679 79.3911 79.4663 79.5715 79.7153 79.9032 79.9637 80.0992 80.2132 80.3510 80.4721 80.5241 80.6176 80.7941 80.8871 80.9871 81.0730 81.1649 81.2922 81.3961 81.5503 81.7399 81.8217 81.8588 81.9839 82.0989 82.1732 82.2151 82.3306 82.4704 82.5199 82.6206 82.7596 82.8217 82.8747 82.9279 83.0965 83.2102 83.2544 83.3956 83.5076 83.7313 83.7514 83.9532 84.0157 84.1433 84.1957 84.2826 84.3962 84.5565 84.6251 84.8355 84.8781 84.9621 85.0250 85.0742 85.2269 85.3794 85.5329 85.6942 85.7758 85.8385 85.9192 86.1758 86.1992 86.2442 86.3717 86.4216 86.5711 86.6764 86.7573 86.8286 87.0897 87.1183 87.2637 87.3281 87.4110 87.5069 87.5716 87.6532 87.7837 87.9669 88.0118 88.2113 88.2650 88.3762 88.5673 88.6576 88.8031 88.9323 89.0013 89.0999 89.2117 89.2954 89.3963 89.4696 89.6758 89.7455 89.7889 89.9029 90.1101 90.3212 90.4129 90.4689 90.5941 90.6285 90.7243 90.8915 90.9179 91.0414 91.1008 91.1791 91.2562 91.3116 91.4069 91.5459 91.6344 91.7466 91.8268 92.0850 92.1769 92.2706 92.3632 92.4097 92.4933 92.6076 92.6490 92.7479 92.9288 93.0184 93.0742 93.1683 93.3882 93.4799 93.5353 93.5853 93.7378 93.8236 93.9623 94.1148 94.1382 94.2522 94.3793 94.4632 94.4725 94.6206 94.7521 94.8528 94.9669 95.2932 95.3725 95.4538 95.5026 95.6278 95.6759 95.8501 95.9066 96.0286 96.0529 96.1145 96.2882 96.3950 96.4913 96.5484 96.6404 96.7401 96.8108 97.0032 97.0042 97.1313 97.2829 97.4123 97.5914 97.6404 97.8317 97.9292 98.0943 98.1570 98.2327 98.3652 98.3993 98.5068 98.5879 98.6208 98.9830 99.1071 99.1851 99.3172 99.4390 99.5863 99.6426 99.7358 99.8721 99.9617 100.0549 100.2289 100.2797 100.4871 100.5140 100.6024 100.7370 100.8754 100.9645 101.1170 101.2703 101.3569 101.3878 101.5201 101.7400 101.9136 101.9686 102.0556 102.1730 102.3834 102.5027 102.6500 102.7064 102.8476 102.8892 103.0634 103.1961 103.3540 103.5594 103.6756 103.7433 103.9500 104.1129 104.1745 104.3072 104.3329 104.5563 104.7322 104.8238 104.9392 105.0468 105.2191 105.5595 105.6048 105.7286 105.7747 105.9446 106.1249 106.2586 106.3973 106.4979 106.6049 106.6194 106.8143 106.9491 107.0833 107.1264 107.2895 107.3057 107.4120 107.4896 107.6085 107.6476 107.7526 107.9171 108.0312 108.0564 108.2404 108.2941 108.5201 108.6215 108.6793 108.7211 108.7725 108.9154 109.0273 109.1656 109.2327 109.4274 109.5185 109.6900 109.7074 109.8714 109.9596 110.0897 110.1128 110.2792 110.2974 110.4019 110.5469 110.6872 110.8265 110.8809 111.0364 111.0810 111.2134 111.2687 111.3496 111.4706 111.5062 111.5632 111.8188 111.8832 111.9029 112.0163 112.0372 112.1048 112.2023 112.3210 112.4446 112.4734 112.5807 112.7080 112.7981 112.9146 113.0091 113.1407 113.2134 113.2839 113.3159 113.5142 113.5446 113.6960 113.7397 113.9689 114.0701 114.1159 114.2253 114.3065 114.3801 114.4218 114.5757 114.7124 114.7843 115.0106 115.0571 115.1797 115.2869 115.4258 115.5286 115.6385 115.7759 115.8397 116.2269 116.3363 116.3877 116.6856 116.8128 116.8445 116.9801 117.0469 117.1903 117.3363 117.4425 117.5769 117.7834 117.8987 118.0127 118.0943 118.3022 118.3956 118.5790 118.6767 118.8053 118.9632 119.1074 119.2374 119.4249 119.4922 119.5902 119.7599 119.8556 120.0521 120.1805 120.3174 120.3906 120.4613 120.5145 120.7080 120.7509 120.8965 121.1098 121.2506 121.4730 121.7079 121.7425 121.9156 122.1021 122.1783 122.3088 122.4551 122.6217 122.7808 122.8401 123.0468 123.1626 123.2311 123.5208 123.7914 123.9095 124.0484 124.1984 124.2512 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142.7465 142.8642 142.9791 143.1989 143.3748 143.7664 143.7908 144.1725 144.2436 144.3268 144.4138 144.8058 144.9452 145.0875 145.1681 145.2638 145.3880 145.4577 145.5990 145.8542 145.8875 145.9766 146.1501 146.3776 146.4371 146.4728 146.6210 146.6809 146.8477 146.9262 147.1042 147.1984 147.2965 147.3817 147.6549 147.8024 147.8971 147.9894 148.2049 148.3493 148.5065 148.7205 149.0517 149.1322 149.2747 149.4816 149.6044 149.7224 149.8562 150.2151 150.4414 150.5189 150.6190 150.7312 150.8475 150.9867 151.0209 151.1500 151.2172 151.3810 151.5717 151.6047 151.8079 152.1483 152.2455 152.5617 152.5821 152.7094 152.7715 152.9153 153.0574 153.1344 153.2419 153.5178 153.6097 153.6947 153.7823 153.9925 154.2924 154.3935 154.5076 154.7302 154.7449 154.9453 155.1859 155.4359 155.4713 155.7529 155.9709 156.0816 156.2036 156.4077 156.5973 156.8085 156.8548 157.0971 157.2873 157.4301 157.7492 157.8908 158.1867 158.4518 158.5671 158.7308 158.9994 159.3563 161.0725 161.5290 161.9370 162.6273 162.8787 164.7333 165.2662 165.8381 166.8909 167.7167 169.0267 169.7555 171.8763 172.0332 172.2843 173.2156 174.2472 175.4252 176.7779 177.7988 178.2078 179.1419 179.7704 179.8820 179.9663 180.9983 181.7934 182.3834 182.4298 183.8943 185.3091 185.6161 185.6513 186.6400 187.0408 187.6593 187.7990 187.9103 188.1975 189.5098 190.1094 191.3433 192.4933 194.2786 194.3411 195.0116 195.5966 195.8503 196.5569 197.2633 197.5981 199.0140 200.9993 201.4141 204.8955 205.5911 207.0634 212.0728 212.2567 621.6640 622.4391 623.1794 626.3305 627.0032 629.1818 632.1447 633.5632 634.0857 635.2154 635.4405 637.8013 639.0061 639.9293 640.6610 641.8545 642.0446 642.9646 643.9467 646.1343 646.6063 646.8153 647.8350 648.5449 938.8988 1199.8853 1203.0218 1204.5772 1204.7835 1206.8895 1211.4235 3029.3640</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="69">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="69">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C H H H C H C H H H O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="69">0.083400 -0.353056 0.262409 -0.054174 -0.126719 0.634051 -0.196169 0.100877 0.130222 0.291283 -0.137884 0.112216 0.118985 -0.251558 -0.434808 -0.440216 -0.379041 -0.367587 0.211106 -0.296697 0.123964 0.123530 0.003089 0.042746 -0.249953 0.096192 0.074887 0.093223 -0.265053 0.090537 0.089737 0.095919 -0.151532 0.178537 0.091812 -0.224249 0.133599 0.099491 0.092791 -0.205231 0.093537 0.126071 0.093622 -0.139810 0.189260 0.046861 -0.219453 0.102064 0.132533 0.093389 -0.196174 0.123876 0.094293 0.098748 0.240219 0.137499 -0.215920 0.108283 0.102841 0.097945 0.022606 0.116343 -0.215210 0.095842 0.111358 0.114200 -0.098923 0.269141 0.234283</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="69">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="69">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C H H H C H C H H H O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="69">-0.273386 -0.145850 -0.262588 -0.131957 -0.316801 -0.254297 -0.008390 0.025636 0.045870 -0.126060 0.006257 0.041358 0.034167 0.424794 0.154999 0.076319 0.141574 0.320235 -0.137515 0.007631 0.036380 0.048671 -0.100351 0.021890 0.012748 0.021832 0.008417 0.016782 0.018620 0.018802 0.017047 0.017357 -0.000932 0.042936 -0.102602 0.033903 0.035528 0.030106 0.022662 0.031748 0.027734 0.036381 0.025717 -0.007899 0.049246 -0.097546 0.035205 0.029880 0.037673 0.021944 0.034943 0.035963 0.026603 0.030215 -0.172516 0.362882 0.026559 0.027090 0.035933 0.021844 -0.095565 0.025920 0.029097 0.020955 0.027246 0.036407 0.615923 -0.057639 -0.043735</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="69">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C H H H C H C H H H O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="69">5.9166 6.3531 5.7376 6.0542 6.1267 5.3659 6.1962 0.8991 0.8698 5.7087 6.1379 0.8878 0.8810 8.2516 8.4348 8.4402 8.3790 8.3676 0.7889 6.2967 0.8760 0.8765 5.9969 0.9573 6.2500 0.9038 0.9251 0.9068 6.2651 0.9095 0.9103 0.9041 6.1515 0.8215 5.9082 6.2242 0.8664 0.9005 0.9072 6.2052 0.9065 0.8739 0.9064 6.1398 0.8107 5.9531 6.2195 0.8979 0.8675 0.9066 6.1962 0.8761 0.9057 0.9013 0.7598 18.8625 6.2159 0.8917 0.8972 0.9021 5.9774 0.8837 6.2152 0.9042 0.8886 0.8858 8.0989 0.7309 0.7657</array>
                     <array dataType="xsd:double" dictRef="o:za" size="69">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 19.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="69">0.0834 -0.3531 0.2624 -0.0542 -0.1267 0.6341 -0.1962 0.1009 0.1302 0.2913 -0.1379 0.1122 0.1190 -0.2516 -0.4348 -0.4402 -0.3790 -0.3676 0.2111 -0.2967 0.1240 0.1235 0.0031 0.0427 -0.2500 0.0962 0.0749 0.0932 -0.2651 0.0905 0.0897 0.0959 -0.1515 0.1785 0.0918 -0.2242 0.1336 0.0995 0.0928 -0.2052 0.0935 0.1261 0.0936 -0.1398 0.1893 0.0469 -0.2195 0.1021 0.1325 0.0934 -0.1962 0.1239 0.0943 0.0987 0.2402 0.1375 -0.2159 0.1083 0.1028 0.0979 0.0226 0.1163 -0.2152 0.0958 0.1114 0.1142 -0.0989 0.2691 0.2343</array>
                     <array dataType="xsd:double" dictRef="o:va" size="69">4.0149 3.2626 3.9856 3.2928 3.9390 3.4695 4.0800 1.0008 1.0220 3.8618 3.8087 1.0254 1.0268 2.3075 2.0881 1.9988 2.0823 2.1213 1.0606 3.9736 1.0029 1.0167 3.8761 1.0169 3.9210 1.0097 1.0093 1.0056 3.9468 1.0047 1.0069 1.0045 3.7611 1.0224 3.6612 3.9276 0.9951 1.0094 1.0156 3.9381 1.0074 0.9964 1.0038 3.6180 1.0353 3.7875 3.9337 1.0050 0.9967 1.0072 3.9356 0.9980 1.0037 1.0092 1.1045 1.6508 3.9506 1.0044 1.0086 1.0076 3.8406 1.0248 3.9125 1.0099 1.0085 1.0082 2.4326 1.0711 1.0221</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="69">4.0149 3.2626 3.9856 3.2928 3.9390 3.4695 4.0800 1.0008 1.0220 3.8618 3.8087 1.0254 1.0268 2.3075 2.0881 1.9988 2.0823 2.1213 1.0606 3.9736 1.0029 1.0167 3.8761 1.0169 3.9210 1.0097 1.0093 1.0056 3.9468 1.0047 1.0069 1.0045 3.7611 1.0224 3.6612 3.9276 0.9951 1.0094 1.0156 3.9381 1.0074 0.9964 1.0038 3.6180 1.0353 3.7875 3.9337 1.0050 0.9967 1.0072 3.9356 0.9980 1.0037 1.0092 1.1045 1.6508 3.9506 1.0044 1.0086 1.0076 3.8406 1.0248 3.9125 1.0099 1.0085 1.0082 2.4326 1.0711 1.0221</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="69">-0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 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="74">1.0015 0.8701 1.9493 1.0530 1.3274 1.1039 1.7897 1.0849 0.9241 0.2774 0.8725 1.8131 1.1429 0.8058 1.0110 0.9728 1.0117 0.9458 1.4327 0.9910 0.9995 0.9086 0.8230 0.2296 0.1593 0.9520 1.0168 0.9588 0.9602 1.0068 0.9535 0.9548 0.9837 0.9827 0.9957 0.9847 0.9936 0.9954 1.0029 1.3794 0.3873 0.9848 0.9939 0.2902 0.9764 0.9821 0.9954 0.9881 0.9685 0.9848 0.9848 1.3971 0.3442 1.0078 1.0093 0.3077 0.9816 0.9736 0.9919 0.9695 0.9815 0.9878 0.9873 0.9766 0.9806 0.9881 0.9713 0.9954 0.7622 0.9641 0.9804 0.9809 0.6479 0.9531</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="74">0 1 0 5 0 16 1 2 1 9 2 3 2 14 3 4 3 6 3 67 4 5 4 15 5 17 5 19 6 7 6 8 6 32 9 10 9 13 10 11 10 12 10 22 13 54 14 54 15 55 17 18 19 20 19 21 19 43 22 23 22 24 22 28 24 25 24 26 24 27 28 29 28 30 28 31 32 33 32 34 32 55 34 35 34 39 34 55 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 45 43 55 45 46 45 50 45 55 46 47 46 48 46 49 50 51 50 52 50 53 56 57 56 58 56 59 56 60 60 61 60 62 60 66 62 63 62 64 62 65 66 67 66 68</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.045764773</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1535.797070867055</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">162.63673 -164.26496 -1.62822 -87.56879 88.02534 0.45655 -16.69158 15.81292 -0.87866</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.90567</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.84383</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">530.43</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1535.79707087</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.58911523</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.03355999</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">-1535.17156310</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03639253</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.58911523</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.62550776</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1535.17156310</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1535.17061889</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
