<?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">5.0.4</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">7s4p1d 7s6p5d1f 4s1p 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">3s2p1d 6s3p2d1f 2s1p 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 1 1 1 1 2 1 1 3 1 3 3 1 3 3 3 4 5 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 3 3</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">W</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">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">W</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">W</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">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">W</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="-2.4764"
                        y3="0.69733"
                        z3="0.00103"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.51521"
                        y3="1.76483"
                        z3="0.18917"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.71507"
                        y3="1.44221"
                        z3="1.32388"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1916"
                        y3="0.18567"
                        z3="1.88154"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.29319"
                        y3="-0.25309"
                        z3="1.0715"/>
                  <atom elementType="W"
                        id="a6"
                        x3="-0.40487"
                        y3="-0.27008"
                        z3="-0.35342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.62436"
                        y3="-1.87995"
                        z3="-0.18412"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.45946"
                        y3="-2.19008"
                        z3="-1.04656"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.64707"
                        y3="-2.23521"
                        z3="-2.12444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8804"
                        y3="-2.40285"
                        z3="-0.55553"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.01902"
                        y3="-2.85887"
                        z3="0.43617"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.62914"
                        y3="-2.72636"
                        z3="-1.28874"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.94214"
                        y3="-2.30322"
                        z3="-0.85848"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.99976"
                        y3="-1.93273"
                        z3="-1.89334"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.81235"
                        y3="-1.92175"
                        z3="-0.29756"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.9796"
                        y3="-3.40817"
                        z3="-0.88602"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-0.50336"
                        y3="0.30731"
                        z3="-2.06923"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-0.83854"
                        y3="0.90667"
                        z3="-3.06976"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.53893"
                        y3="-2.49173"
                        z3="1.22067"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.40185"
                        y3="-3.58176"
                        z3="1.11748"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.46441"
                        y3="-2.31047"
                        z3="1.78989"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.69278"
                        y3="-2.09454"
                        z3="1.80417"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.91104"
                        y3="-0.10612"
                        z3="-0.00325"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.43628"
                        y3="0.55936"
                        z3="-1.15667"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.47172"
                        y3="0.26935"
                        z3="1.24945"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.36744"
                        y3="1.59259"
                        z3="-1.0473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.08848"
                        y3="0.25481"
                        z3="-2.14848"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.44333"
                        y3="1.2707"
                        z3="1.35392"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.12253"
                        y3="-0.2194"
                        z3="2.16297"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.88378"
                        y3="1.95403"
                        z3="0.21132"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.7097"
                        y3="2.10908"
                        z3="-1.95068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.84582"
                        y3="1.53225"
                        z3="2.33908"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.63538"
                        y3="2.74603"
                        z3="0.29462"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.85744"
                        y3="-1.10286"
                        z3="1.22809"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.06961"
                        y3="2.00481"
                        z3="1.68827"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.80848"
                        y3="-0.30071"
                        z3="2.70718"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.16814"
                        y3="0.62881"
                        z3="-0.76175"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.42555"
                        y3="2.61038"
                        z3="-0.39566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
               </bondArray>
               <formula concise="C16H19NOW">
                  <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.01729999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)9-8-19(9,17-18,16(15)6-4-3-5-7-16)10-11(19)13(19)14(19)12(10)19/h3-7,9-14H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCCCWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s4s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4764,.6973,.001;-1.5152,1.7648,.1892;-.7151,1.4422,1.3239;-1.1916,.1857,1.8815;-2.2932,-.2531,1.0715;-.4049,-.2701,-.3534;1.6244,-1.88,-.1841;.4595,-2.1901,-1.0466;.6471,-2.2352,-2.1244;-.8804,-2.4028,-.5555;-1.019,-2.8589,.4362;-1.6291,-2.7264,-1.2887;2.9421,-2.3032,-.8585;2.9998,-1.9327,-1.8933;3.8123,-1.9218,-.2976;2.9796,-3.4082,-.886;-.5034,.3073,-2.0692;-.8385,.9067,-3.0698;1.5389,-2.4917,1.2207;1.4019,-3.5818,1.1175;2.4644,-2.3105,1.7899;.6928,-2.0945,1.8042;1.911,-.1061,-.0032;2.4363,.5594,-1.1567;2.4717,.2693,1.2494;3.3674,1.5926,-1.0473;2.0885,.2548,-2.1485;3.4433,1.2707,1.3539;2.1225,-.2194,2.163;3.8838,1.954,.2113;3.7097,2.1091,-1.9507;3.8458,1.5322,2.3391;4.6354,2.746,.2946;-2.8574,-1.1029,1.2281;.0696,2.0048,1.6883;-.8085,-.3007,2.7072;-3.1681,.6288,-.7618;-1.4256,2.6104,-.3957;/R:/0/N:13,19,30,26,28,24,25,10,8,1,2,5,3,4,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.9</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1180</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">reaction-17-ts-opt_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">144</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">379</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1618.4254280641 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">2.824e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.021 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">0.013 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.035 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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1180</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">reaction-17-ts-opt_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">144</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">379</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1633.0023396098 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">2.554e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.029 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">0.016 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.047 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="11">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 OptTS TightOpt Freq pal8</array>
                     <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">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">recalc_hess 10</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.2</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 600</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </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"
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a2 a3" order="S"/>
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                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)9-8-19(9,17-18,16(15)6-4-3-5-7-16)10-11(19)13(19)14(19)12(10)19/h3-7,9-14H,8H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)9-8-19(9,17-18,16(15)6-4-3-5-7-16)10-11(19)13(19)14(19)12(10)19/h3-7,9-14H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCCCWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s4s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4239,.723,.0401;-1.4384,1.748,.1918;-.6254,1.4058,1.2918;-1.1259,.192,1.871;-2.2348,-.2218,1.091;-.3891,-.3057,-.3774;1.5974,-1.8988,-.2063;.4391,-2.2225,-1.0491;.6183,-2.2838,-2.1253;-.894,-2.416,-.552;-1.033,-2.8591,.4429;-1.6483,-2.7382,-1.2757;2.9063,-2.2923,-.8855;2.9511,-1.9268,-1.9194;3.7756,-1.8998,-.3376;2.9616,-3.3934,-.9129;-.4908,.2468,-2.0702;-.7777,.8117,-3.0771;1.5416,-2.4925,1.1964;1.4325,-3.5837,1.1021;2.4667,-2.2873,1.7517;.6958,-2.1216,1.7935;1.8884,-.0917,-.0229;2.4422,.5689,-1.15;2.3962,.2912,1.2399;3.3635,1.5992,-1.0148;2.125,.2704,-2.1517;3.3418,1.3036,1.3751;2.0252,-.1906,2.145;3.8217,1.9746,.2508;3.7359,2.1091,-1.9068;3.7022,1.575,2.371;4.5603,2.7726,.3571;-2.845,-1.1005,1.2737;.2226,1.9843,1.6438;-.7489,-.2964,2.7639;-3.1905,.6781,-.7263;-1.3238,2.6146,-.4522;/R:/0/N:13,19,30,26,28,24,25,10,8,1,2,5,3,4,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.9</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.420123"
                              y3="0.732684"
                              z3="0.049988"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.42755"
                              y3="1.751065"
                              z3="0.194608"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.607847"
                              y3="1.402425"
                              z3="1.287345"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.11141"
                              y3="0.191984"
                              z3="1.86996"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.228156"
                              y3="-0.214629"
                              z3="1.097733"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-0.390149"
                              y3="-0.307032"
                              z3="-0.381775"/>
                        <atom elementType="C"
                              id="a7"
                              x3="1.594993"
                              y3="-1.90197"
                              z3="-0.206939"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.435742"
                              y3="-2.227336"
                              z3="-1.047289"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.615654"
                              y3="-2.293057"
                              z3="-2.123169"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.898191"
                              y3="-2.417168"
                              z3="-0.551028"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.039067"
                              y3="-2.856197"
                              z3="0.445466"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.651444"
                              y3="-2.741806"
                              z3="-1.274622"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.903061"
                              y3="-2.294305"
                              z3="-0.888322"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.945698"
                              y3="-1.929813"
                              z3="-1.922602"/>
                        <atom elementType="H"
                              id="a15"
                              x3="3.772869"
                              y3="-1.900482"
                              z3="-0.342307"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.959831"
                              y3="-3.395262"
                              z3="-0.914828"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-0.485802"
                              y3="0.244013"
                              z3="-2.074797"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.761369"
                              y3="0.807771"
                              z3="-3.084961"/>
                        <atom elementType="C"
                              id="a19"
                              x3="1.545124"
                              y3="-2.495013"
                              z3="1.195579"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.445718"
                              y3="-3.58711"
                              z3="1.101827"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.468642"
                              y3="-2.281415"
                              z3="1.750408"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.696698"
                              y3="-2.132757"
                              z3="1.793045"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.88435"
                              y3="-0.094466"
                              z3="-0.025487"/>
                        <atom elementType="C"
                              id="a24"
                              x3="2.442882"
                              y3="0.564764"
                              z3="-1.150505"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.380396"
                              y3="0.293911"
                              z3="1.23983"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.358691"
                              y3="1.599367"
                              z3="-1.01178"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.132931"
                              y3="0.262918"
                              z3="-2.153448"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.319163"
                              y3="1.311919"
                              z3="1.379169"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.000816"
                              y3="-0.185878"
                              z3="2.142924"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.804607"
                              y3="1.981279"
                              z3="0.256068"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.73538"
                              y3="2.108117"
                              z3="-1.902593"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.66952"
                              y3="1.589696"
                              z3="2.376776"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.537695"
                              y3="2.783927"
                              z3="0.365342"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.842251"
                              y3="-1.093829"
                              z3="1.274696"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.254934"
                              y3="1.967933"
                              z3="1.62924"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.719316"
                              y3="-0.312395"
                              z3="2.749241"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.19514"
                              y3="0.697653"
                              z3="-0.711102"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.306169"
                              y3="2.616764"
                              z3="-0.452284"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)9-8-19(9,17-18,16(15)6-4-3-5-7-16)10-11(19)13(19)14(19)12(10)19/h3-7,9-14H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCCCWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s4s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4201,.7327,.05;-1.4276,1.7511,.1946;-.6078,1.4024,1.2873;-1.1114,.192,1.87;-2.2282,-.2146,1.0977;-.3901,-.307,-.3818;1.595,-1.902,-.2069;.4357,-2.2273,-1.0473;.6157,-2.2931,-2.1232;-.8982,-2.4172,-.551;-1.0391,-2.8562,.4455;-1.6514,-2.7418,-1.2746;2.9031,-2.2943,-.8883;2.9457,-1.9298,-1.9226;3.7729,-1.9005,-.3423;2.9598,-3.3953,-.9148;-.4858,.244,-2.0748;-.7614,.8078,-3.085;1.5451,-2.495,1.1956;1.4457,-3.5871,1.1018;2.4686,-2.2814,1.7504;.6967,-2.1328,1.793;1.8843,-.0945,-.0255;2.4429,.5648,-1.1505;2.3804,.2939,1.2398;3.3587,1.5994,-1.0118;2.1329,.2629,-2.1534;3.3192,1.3119,1.3792;2.0008,-.1859,2.1429;3.8046,1.9813,.2561;3.7354,2.1081,-1.9026;3.6695,1.5897,2.3768;4.5377,2.7839,.3653;-2.8423,-1.0938,1.2747;.2549,1.9679,1.6292;-.7193,-.3124,2.7492;-3.1951,.6977,-.7111;-1.3062,2.6168,-.4523;/R:/0/N:13,19,30,26,28,24,25,10,8,1,2,5,3,4,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.9</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-2.416306"
                              y3="0.732225"
                              z3="0.059207"/>
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                              id="a2"
                              x3="-1.421443"
                              y3="1.750579"
                              z3="0.187218"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.589129"
                              y3="1.406076"
                              z3="1.271095"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.086807"
                              y3="0.198799"
                              z3="1.865252"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.213013"
                              y3="-0.209868"
                              z3="1.109339"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-0.389701"
                              y3="-0.309671"
                              z3="-0.390612"/>
                        <atom elementType="C"
                              id="a7"
                              x3="1.593412"
                              y3="-1.904151"
                              z3="-0.211403"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.432574"
                              y3="-2.232613"
                              z3="-1.048162"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.610834"
                              y3="-2.30377"
                              z3="-2.123982"/>
                        <atom elementType="C"
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                              x3="-0.901034"
                              y3="-2.419824"
                              z3="-0.549632"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.042606"
                              y3="-2.853564"
                              z3="0.44901"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.654253"
                              y3="-2.747512"
                              z3="-1.271848"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.898975"
                              y3="-2.295166"
                              z3="-0.898137"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.936875"
                              y3="-1.929893"
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                        <atom elementType="H"
                              id="a15"
                              x3="3.770933"
                              y3="-1.901322"
                              z3="-0.355721"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.956282"
                              y3="-3.395996"
                              z3="-0.926106"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-0.482491"
                              y3="0.236698"
                              z3="-2.085401"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.74733"
                              y3="0.797371"
                              z3="-3.099702"/>
                        <atom elementType="C"
                              id="a19"
                              x3="1.548388"
                              y3="-2.4972"
                              z3="1.191345"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.456571"
                              y3="-3.589924"
                              z3="1.097388"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.470657"
                              y3="-2.276965"
                              z3="1.74563"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.697284"
                              y3="-2.140585"
                              z3="1.789165"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.88081"
                              y3="-0.097366"
                              z3="-0.02887"/>
                        <atom elementType="C"
                              id="a24"
                              x3="2.446483"
                              y3="0.563831"
                              z3="-1.148715"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.362456"
                              y3="0.292743"
                              z3="1.241227"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.358654"
                              y3="1.600407"
                              z3="-1.001287"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.144691"
                              y3="0.262813"
                              z3="-2.154395"/>
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                              id="a28"
                              x3="3.297691"
                              y3="1.312465"
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                              id="a29"
                              x3="1.970926"
                              y3="-0.18652"
                              z3="2.139847"/>
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                              id="a30"
                              x3="3.792434"
                              y3="1.982435"
                              z3="0.270665"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.741753"
                              y3="2.110876"
                              z3="-1.888342"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.637684"
                              y3="1.591606"
                              z3="2.390231"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.522972"
                              y3="2.786419"
                              z3="0.386712"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.828432"
                              y3="-1.086269"
                              z3="1.300358"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.274654"
                              y3="1.974852"
                              z3="1.607492"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.695125"
                              y3="-0.28967"
                              z3="2.754892"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.2075"
                              y3="0.699637"
                              z3="-0.686466"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.307413"
                              y3="2.614288"
                              z3="-0.465013"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)9-8-19(9,17-18,16(15)6-4-3-5-7-16)10-11(19)13(19)14(19)12(10)19/h3-7,9-14H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCCCWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s4s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4163,.7322,.0592;-1.4214,1.7506,.1872;-.5891,1.4061,1.2711;-1.0868,.1988,1.8653;-2.213,-.2099,1.1093;-.3897,-.3097,-.3906;1.5934,-1.9042,-.2114;.4326,-2.2326,-1.0482;.6108,-2.3038,-2.124;-.901,-2.4198,-.5496;-1.0426,-2.8536,.449;-1.6543,-2.7475,-1.2718;2.899,-2.2952,-.8981;2.9369,-1.9299,-1.9323;3.7709,-1.9013,-.3557;2.9563,-3.396,-.9261;-.4825,.2367,-2.0854;-.7473,.7974,-3.0997;1.5484,-2.4972,1.1913;1.4566,-3.5899,1.0974;2.4707,-2.277,1.7456;.6973,-2.1406,1.7892;1.8808,-.0974,-.0289;2.4465,.5638,-1.1487;2.3625,.2927,1.2412;3.3587,1.6004,-1.0013;2.1447,.2628,-2.1544;3.2977,1.3125,1.3895;1.9709,-.1865,2.1398;3.7924,1.9824,.2707;3.7418,2.1109,-1.8883;3.6377,1.5916,2.3902;4.523,2.7864,.3867;-2.8284,-1.0863,1.3004;.2747,1.9749,1.6075;-.6951,-.2897,2.7549;-3.2075,.6996,-.6865;-1.3074,2.6143,-.465;/R:/0/N:13,19,30,26,28,24,25,10,8,1,2,5,3,4,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.9</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.418276"
                              y3="0.732586"
                              z3="0.067459"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.422625"
                              y3="1.752053"
                              z3="0.177133"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.577886"
                              y3="1.416022"
                              z3="1.254064"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.069665"
                              y3="0.213703"
                              z3="1.863355"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.2035"
                              y3="-0.200759"
                              z3="1.122988"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-0.391012"
                              y3="-0.30913"
                              z3="-0.394966"/>
                        <atom elementType="C"
                              id="a7"
                              x3="1.591469"
                              y3="-1.905788"
                              z3="-0.214533"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.426533"
                              y3="-2.23618"
                              z3="-1.044975"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.601046"
                              y3="-2.312497"
                              z3="-2.121055"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.905669"
                              y3="-2.419406"
                              z3="-0.5425"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.046206"
                              y3="-2.84745"
                              z3="0.458686"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.66013"
                              y3="-2.750364"
                              z3="-1.261908"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.892735"
                              y3="-2.294369"
                              z3="-0.910577"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.92375"
                              y3="-1.926016"
                              z3="-1.943906"/>
                        <atom elementType="H"
                              id="a15"
                              x3="3.768128"
                              y3="-1.901894"
                              z3="-0.372843"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.950313"
                              y3="-3.395008"
                              z3="-0.942579"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-0.479713"
                              y3="0.23129"
                              z3="-2.091465"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.734964"
                              y3="0.790026"
                              z3="-3.109145"/>
                        <atom elementType="C"
                              id="a19"
                              x3="1.554968"
                              y3="-2.502288"
                              z3="1.186564"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.469378"
                              y3="-3.595242"
                              z3="1.089761"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.477521"
                              y3="-2.277935"
                              z3="1.738687"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.703266"
                              y3="-2.15259"
                              z3="1.787373"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.878214"
                              y3="-0.100748"
                              z3="-0.02792"/>
                        <atom elementType="C"
                              id="a24"
                              x3="2.447734"
                              y3="0.565397"
                              z3="-1.142661"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.350618"
                              y3="0.28796"
                              z3="1.246084"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.355992"
                              y3="1.604207"
                              z3="-0.987027"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.151356"
                              y3="0.267611"
                              z3="-2.150879"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.281751"
                              y3="1.309988"
                              z3="1.402566"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.9536"
                              y3="-0.193961"
                              z3="2.140901"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.781312"
                              y3="1.983971"
                              z3="0.288365"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.7423"
                              y3="2.118631"
                              z3="-1.870363"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.614788"
                              y3="1.587702"
                              z3="2.406042"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.508818"
                              y3="2.789726"
                              z3="0.41077"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.813007"
                              y3="-1.079608"
                              z3="1.323197"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.297717"
                              y3="1.980293"
                              z3="1.567611"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.669234"
                              y3="-0.267789"
                              z3="2.753297"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.208915"
                              y3="0.685901"
                              z3="-0.679003"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.301095"
                              y3="2.598225"
                              z3="-0.497186"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)9-8-19(9,17-18,16(15)6-4-3-5-7-16)10-11(19)13(19)14(19)12(10)19/h3-7,9-14H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCCCWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s4s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4183,.7326,.0675;-1.4226,1.7521,.1771;-.5779,1.416,1.2541;-1.0697,.2137,1.8634;-2.2035,-.2008,1.123;-.391,-.3091,-.395;1.5915,-1.9058,-.2145;.4265,-2.2362,-1.045;.601,-2.3125,-2.1211;-.9057,-2.4194,-.5425;-1.0462,-2.8474,.4587;-1.6601,-2.7504,-1.2619;2.8927,-2.2944,-.9106;2.9238,-1.926,-1.9439;3.7681,-1.9019,-.3728;2.9503,-3.395,-.9426;-.4797,.2313,-2.0915;-.735,.79,-3.1091;1.555,-2.5023,1.1866;1.4694,-3.5952,1.0898;2.4775,-2.2779,1.7387;.7033,-2.1526,1.7874;1.8782,-.1007,-.0279;2.4477,.5654,-1.1427;2.3506,.288,1.2461;3.356,1.6042,-.987;2.1514,.2676,-2.1509;3.2818,1.31,1.4026;1.9536,-.194,2.1409;3.7813,1.984,.2884;3.7423,2.1186,-1.8704;3.6148,1.5877,2.406;4.5088,2.7897,.4108;-2.813,-1.0796,1.3232;.2977,1.9803,1.5676;-.6692,-.2678,2.7533;-3.2089,.6859,-.679;-1.3011,2.5982,-.4972;/R:/0/N:13,19,30,26,28,24,25,10,8,1,2,5,3,4,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.9</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-2.422458"
                              y3="0.724286"
                              z3="0.075376"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.431717"
                              y3="1.749336"
                              z3="0.170205"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.574426"
                              y3="1.423154"
                              z3="1.240041"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.054924"
                              y3="0.221888"
                              z3="1.860596"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.193037"
                              y3="-0.202162"
                              z3="1.133801"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-0.39215"
                              y3="-0.307312"
                              z3="-0.400797"/>
                        <atom elementType="C"
                              id="a7"
                              x3="1.589383"
                              y3="-1.905602"
                              z3="-0.216669"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.425168"
                              y3="-2.235357"
                              z3="-1.048011"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.600271"
                              y3="-2.313967"
                              z3="-2.12381"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.907319"
                              y3="-2.417506"
                              z3="-0.545711"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.047783"
                              y3="-2.844877"
                              z3="0.455754"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.661763"
                              y3="-2.749244"
                              z3="-1.264736"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.891126"
                              y3="-2.294624"
                              z3="-0.911188"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.923732"
                              y3="-1.926656"
                              z3="-1.944507"/>
                        <atom elementType="H"
                              id="a15"
                              x3="3.766121"
                              y3="-1.902953"
                              z3="-0.372259"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.947972"
                              y3="-3.395321"
                              z3="-0.942724"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-0.478832"
                              y3="0.233145"
                              z3="-2.0970"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.726607"
                              y3="0.791298"
                              z3="-3.116437"/>
                        <atom elementType="C"
                              id="a19"
                              x3="1.552944"
                              y3="-2.502894"
                              z3="1.183997"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.472365"
                              y3="-3.596144"
                              z3="1.086356"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.473467"
                              y3="-2.274824"
                              z3="1.737945"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.698809"
                              y3="-2.158422"
                              z3="1.783881"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.876502"
                              y3="-0.100184"
                              z3="-0.028839"/>
                        <atom elementType="C"
                              id="a24"
                              x3="2.452458"
                              y3="0.564463"
                              z3="-1.140927"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.343178"
                              y3="0.288229"
                              z3="1.247299"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.36288"
                              y3="1.600687"
                              z3="-0.981383"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.159455"
                              y3="0.267522"
                              z3="-2.150405"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.275675"
                              y3="1.308269"
                              z3="1.40795"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.940758"
                              y3="-0.19246"
                              z3="2.140402"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.782784"
                              y3="1.98006"
                              z3="0.29589"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.755173"
                              y3="2.113354"
                              z3="-1.863075"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.604033"
                              y3="1.585978"
                              z3="2.41295"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.511902"
                              y3="2.783842"
                              z3="0.421455"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.793545"
                              y3="-1.085371"
                              z3="1.340537"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.298055"
                              y3="1.996505"
                              z3="1.544879"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.63892"
                              y3="-0.257095"
                              z3="2.744426"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.2282"
                              y3="0.677586"
                              z3="-0.654172"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.331121"
                              y3="2.599646"
                              z3="-0.50168"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)9-8-19(9,17-18,16(15)6-4-3-5-7-16)10-11(19)13(19)14(19)12(10)19/h3-7,9-14H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCCCWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s4s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4225,.7243,.0754;-1.4317,1.7493,.1702;-.5744,1.4232,1.24;-1.0549,.2219,1.8606;-2.193,-.2022,1.1338;-.3921,-.3073,-.4008;1.5894,-1.9056,-.2167;.4252,-2.2354,-1.048;.6003,-2.314,-2.1238;-.9073,-2.4175,-.5457;-1.0478,-2.8449,.4558;-1.6618,-2.7492,-1.2647;2.8911,-2.2946,-.9112;2.9237,-1.9267,-1.9445;3.7661,-1.903,-.3723;2.948,-3.3953,-.9427;-.4788,.2331,-2.097;-.7266,.7913,-3.1164;1.5529,-2.5029,1.184;1.4724,-3.5961,1.0864;2.4735,-2.2748,1.7379;.6988,-2.1584,1.7839;1.8765,-.1002,-.0288;2.4525,.5645,-1.1409;2.3432,.2882,1.2473;3.3629,1.6007,-.9814;2.1595,.2675,-2.1504;3.2757,1.3083,1.408;1.9408,-.1925,2.1404;3.7828,1.9801,.2959;3.7552,2.1134,-1.8631;3.604,1.586,2.4129;4.5119,2.7838,.4215;-2.7935,-1.0854,1.3405;.2981,1.9965,1.5449;-.6389,-.2571,2.7444;-3.2282,.6776,-.6542;-1.3311,2.5996,-.5017;/R:/0/N:13,19,30,26,28,24,25,10,8,1,2,5,3,4,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.9</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-2.424237"
                              y3="0.716869"
                              z3="0.081363"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.436973"
                              y3="1.746333"
                              z3="0.159376"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.567777"
                              y3="1.431956"
                              z3="1.223255"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.038837"
                              y3="0.233865"
                              z3="1.857738"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.181712"
                              y3="-0.199665"
                              z3="1.14565"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-0.3906"
                              y3="-0.30674"
                              z3="-0.406089"/>
                        <atom elementType="C"
                              id="a7"
                              x3="1.588094"
                              y3="-1.907772"
                              z3="-0.219135"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.421868"
                              y3="-2.238239"
                              z3="-1.04813"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.596444"
                              y3="-2.319491"
                              z3="-2.123856"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.910842"
                              y3="-2.416408"
                              z3="-0.545806"/>
                        <atom elementType="H"
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                              x3="-1.052941"
                              y3="-2.839855"
                              z3="0.457156"/>
                        <atom elementType="H"
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                              x3="-1.665485"
                              y3="-2.74895"
                              z3="-1.264206"/>
                        <atom elementType="C"
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                              x3="2.88787"
                              y3="-2.295892"
                              z3="-0.918078"/>
                        <atom elementType="H"
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                              x3="2.917565"
                              y3="-1.925311"
                              z3="-1.950601"/>
                        <atom elementType="H"
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                              y3="-1.905452"
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                        <atom elementType="H"
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                              y3="0.232739"
                              z3="-2.103029"/>
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                              x3="-0.709422"
                              y3="0.791028"
                              z3="-3.124656"/>
                        <atom elementType="C"
                              id="a19"
                              x3="1.554628"
                              y3="-2.506993"
                              z3="1.18073"/>
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                              id="a20"
                              x3="1.476469"
                              y3="-3.600251"
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                              y3="-2.277629"
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                        <atom elementType="H"
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                              x3="0.700123"
                              y3="-2.165228"
                              z3="1.781754"/>
                        <atom elementType="C"
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                              x3="1.876495"
                              y3="-0.103644"
                              z3="-0.0284"/>
                        <atom elementType="C"
                              id="a24"
                              x3="2.454735"
                              y3="0.564946"
                              z3="-1.136971"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.33789"
                              y3="0.282909"
                              z3="1.250234"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.36136"
                              y3="1.603673"
                              z3="-0.971625"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.165796"
                              y3="0.270255"
                              z3="-2.148239"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.266664"
                              y3="1.305317"
                              z3="1.416673"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.932453"
                              y3="-0.200316"
                              z3="2.140656"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.775514"
                              y3="1.981417"
                              z3="0.307998"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.754727"
                              y3="2.120056"
                              z3="-1.850666"/>
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                              id="a32"
                              x3="3.590238"
                              y3="1.581897"
                              z3="2.423527"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.501193"
                              y3="2.787596"
                              z3="0.438059"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.787329"
                              y3="-1.074189"
                              z3="1.374422"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.308141"
                              y3="2.006669"
                              z3="1.515789"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.61551"
                              y3="-0.235122"
                              z3="2.743644"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.237895"
                              y3="0.662515"
                              z3="-0.6391"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.34067"
                              y3="2.589831"
                              z3="-0.521962"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)9-8-19(9,17-18,16(15)6-4-3-5-7-16)10-11(19)13(19)14(19)12(10)19/h3-7,9-14H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCCCWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s4s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4242,.7169,.0814;-1.437,1.7463,.1594;-.5678,1.432,1.2233;-1.0388,.2339,1.8577;-2.1817,-.1997,1.1457;-.3906,-.3067,-.4061;1.5881,-1.9078,-.2191;.4219,-2.2382,-1.0481;.5964,-2.3195,-2.1239;-.9108,-2.4164,-.5458;-1.0529,-2.8399,.4572;-1.6655,-2.7489,-1.2642;2.8879,-2.2959,-.9181;2.9176,-1.9253,-1.9506;3.7645,-1.9055,-.3809;2.9446,-3.3965,-.9526;-.4709,.2327,-2.103;-.7094,.791,-3.1247;1.5546,-2.507,1.1807;1.4765,-3.6003,1.0814;2.4752,-2.2776,1.7341;.7001,-2.1652,1.7818;1.8765,-.1036,-.0284;2.4547,.5649,-1.137;2.3379,.2829,1.2502;3.3614,1.6037,-.9716;2.1658,.2703,-2.1482;3.2667,1.3053,1.4167;1.9325,-.2003,2.1407;3.7755,1.9814,.308;3.7547,2.1201,-1.8507;3.5902,1.5819,2.4235;4.5012,2.7876,.4381;-2.7873,-1.0742,1.3744;.3081,2.0067,1.5158;-.6155,-.2351,2.7436;-3.2379,.6625,-.6391;-1.3407,2.5898,-.522;/R:/0/N:13,19,30,26,28,24,25,10,8,1,2,5,3,4,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.9</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="0.704231"
                              z3="0.091218"/>
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                              id="a2"
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                              id="a3"
                              x3="-0.572352"
                              y3="1.441087"
                              z3="1.215242"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.029706"
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                        <atom elementType="C"
                              id="a5"
                              x3="-2.173891"
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                              x3="1.586397"
                              y3="-1.905578"
                              z3="-0.220142"/>
                        <atom elementType="C"
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                              x3="0.421453"
                              y3="-2.233093"
                              z3="-1.052083"/>
                        <atom elementType="H"
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                              x3="0.598006"
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                        <atom elementType="C"
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                        <atom elementType="H"
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                        <atom elementType="C"
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                        <atom elementType="H"
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                              y3="-3.398067"
                              z3="-0.951301"/>
                        <atom elementType="N"
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                              x3="-0.467651"
                              y3="0.240759"
                              z3="-2.103779"/>
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                              x3="-0.700261"
                              y3="0.799455"
                              z3="-3.126475"/>
                        <atom elementType="C"
                              id="a19"
                              x3="1.548794"
                              y3="-2.505649"
                              z3="1.179346"/>
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                              id="a20"
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                              y3="-3.598746"
                              z3="1.079235"/>
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                              id="a21"
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                              y3="-2.277768"
                              z3="1.734903"/>
                        <atom elementType="H"
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                              x3="0.693349"
                              y3="-2.163334"
                              z3="1.778804"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.877363"
                              y3="-0.103604"
                              z3="-0.028511"/>
                        <atom elementType="C"
                              id="a24"
                              x3="2.459454"
                              y3="0.562867"
                              z3="-1.136212"/>
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                              id="a25"
                              x3="2.335616"
                              y3="0.283371"
                              z3="1.251015"/>
                        <atom elementType="C"
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                              x3="1.926479"
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                              x3="3.781242"
                              y3="1.976094"
                              z3="0.310688"/>
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                              x3="3.766204"
                              y3="2.112984"
                              z3="-1.848207"/>
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                              id="a32"
                              x3="3.589203"
                              y3="1.579537"
                              z3="2.426121"/>
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                              x3="4.509733"
                              y3="2.779555"
                              z3="0.441742"/>
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                              id="a34"
                              x3="-2.75848"
                              y3="-1.093377"
                              z3="1.384902"/>
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                              id="a35"
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                              y3="2.026305"
                              z3="1.500228"/>
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                              y3="-0.21548"
                              z3="2.746677"/>
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                              id="a37"
                              x3="-3.248814"
                              y3="0.637459"
                              z3="-0.624264"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.370369"
                              y3="2.582881"
                              z3="-0.530044"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)9-8-19(9,17-18,16(15)6-4-3-5-7-16)10-11(19)13(19)14(19)12(10)19/h3-7,9-14H,8H2,1-2H3">
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                  </molecule>
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               <module cmlx:templateRef="geometry">
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                              y3="0.268055"
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                              id="a38"
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                              y3="2.57373"
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                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="-2.162561"
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                              y3="1.595961"
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                              y3="1.97281"
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                              x3="3.776625"
                              y3="2.109915"
                              z3="-1.84058"/>
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                              x3="3.584907"
                              y3="1.575453"
                              z3="2.432932"/>
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                              x3="4.512653"
                              y3="2.775773"
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                              x3="-2.716313"
                              y3="-1.106926"
                              z3="1.441726"/>
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                              y3="2.0593"
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                              x3="-0.541034"
                              y3="-0.180631"
                              z3="2.743271"/>
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                              id="a37"
                              x3="-3.27338"
                              y3="0.587071"
                              z3="-0.582621"/>
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                              id="a38"
                              x3="-1.425407"
                              y3="2.563444"
                              z3="-0.551489"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
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                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
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                        <bond atomRefs2="a4 a5" order="S"/>
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                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
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                        <bond atomRefs2="a6 a23" order="S"/>
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                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                              y3="0.278008"
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                              y3="1.592729"
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                              x3="3.788031"
                              y3="1.968181"
                              z3="0.327293"/>
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                              x3="3.787844"
                              y3="2.106652"
                              z3="-1.831584"/>
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                              x3="3.581886"
                              y3="1.568915"
                              z3="2.440827"/>
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                              y3="-0.136466"
                              z3="2.740257"/>
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                              id="a37"
                              x3="-3.296741"
                              y3="0.528836"
                              z3="-0.538104"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.485536"
                              y3="2.538945"
                              z3="-0.576984"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
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                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
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                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
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                        <bond atomRefs2="a10 a12" order="S"/>
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                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="-0.22532"
                              z3="1.247839"/>
                        <atom elementType="W"
                              id="a6"
                              x3="-0.385654"
                              y3="-0.283805"
                              z3="-0.428539"/>
                        <atom elementType="C"
                              id="a7"
                              x3="1.57152"
                              y3="-1.904919"
                              z3="-0.227565"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.418984"
                              y3="-2.215681"
                              z3="-1.0827"/>
                        <atom elementType="H"
                              id="a9"
                              x3="0.61484"
                              y3="-2.285002"
                              z3="-2.15579"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.925313"
                              y3="-2.385938"
                              z3="-0.610625"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.092607"
                              y3="-2.827594"
                              z3="0.380303"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.667855"
                              y3="-2.697307"
                              z3="-1.350666"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.880971"
                              y3="-2.307329"
                              z3="-0.899952"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.938006"
                              y3="-1.932726"
                              z3="-1.92983"/>
                        <atom elementType="H"
                              id="a15"
                              x3="3.750759"
                              y3="-1.930865"
                              z3="-0.342109"/>
                        <atom elementType="H"
                              id="a16"
                              x3="2.923639"
                              y3="-3.408391"
                              z3="-0.93838"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-0.431712"
                              y3="0.281847"
                              z3="-2.115394"/>
                        <atom elementType="O"
                              id="a18"
                              x3="-0.619731"
                              y3="0.846366"
                              z3="-3.144067"/>
                        <atom elementType="C"
                              id="a19"
                              x3="1.500019"
                              y3="-2.509426"
                              z3="1.168614"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.412112"
                              y3="-3.601334"
                              z3="1.062857"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.410399"
                              y3="-2.293082"
                              z3="1.743594"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.635927"
                              y3="-2.161311"
                              z3="1.752085"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.880637"
                              y3="-0.105382"
                              z3="-0.0254"/>
                        <atom elementType="C"
                              id="a24"
                              x3="2.475841"
                              y3="0.559136"
                              z3="-1.12712"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.332062"
                              y3="0.27526"
                              z3="1.258075"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.388498"
                              y3="1.590594"
                              z3="-0.951332"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.19461"
                              y3="0.268708"
                              z3="-2.141862"/>
                        <atom elementType="C"
                              id="a28"
                              x3="3.266367"
                              y3="1.290895"
                              z3="1.435362"/>
                        <atom elementType="H"
                              id="a29"
                              x3="1.917138"
                              y3="-0.208337"
                              z3="2.143631"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.791363"
                              y3="1.964659"
                              z3="0.333047"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.794851"
                              y3="2.104679"
                              z3="-1.82577"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.581893"
                              y3="1.563354"
                              z3="2.445844"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.521058"
                              y3="2.765762"
                              z3="0.471591"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-2.634469"
                              y3="-1.128071"
                              z3="1.544605"/>
                        <atom elementType="H"
                              id="a35"
                              x3="0.279134"
                              y3="2.124457"
                              z3="1.362958"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.447212"
                              y3="-0.103726"
                              z3="2.739028"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.310314"
                              y3="0.488644"
                              z3="-0.509028"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.526129"
                              y3="2.521193"
                              z3="-0.594106"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a37" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a38" order="S"/>
                        <bond atomRefs2="a2 a6" order="S"/>
                        <bond atomRefs2="a3 a35" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a36" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a34" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a23" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a13" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a31" order="S"/>
                        <bond atomRefs2="a28 a32" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                     </bondArray>
                     <formula concise="C16H19NOW">
                        <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">406.01729999999986</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4561,.6194,.153;-1.5294,1.7047,.127;-.5787,1.4903,1.1469;-.9507,.3018,1.8633;-2.1033,-.2253,1.2478;-.3857,-.2838,-.4285;1.5715,-1.9049,-.2276;.419,-2.2157,-1.0827;.6148,-2.285,-2.1558;-.9253,-2.3859,-.6106;-1.0926,-2.8276,.3803;-1.6679,-2.6973,-1.3507;2.881,-2.3073,-.9;2.938,-1.9327,-1.9298;3.7508,-1.9309,-.3421;2.9236,-3.4084,-.9384;-.4317,.2818,-2.1154;-.6197,.8464,-3.1441;1.5,-2.5094,1.1686;1.4121,-3.6013,1.0629;2.4104,-2.2931,1.7436;.6359,-2.1613,1.7521;1.8806,-.1054,-.0254;2.4758,.5591,-1.1271;2.3321,.2753,1.2581;3.3885,1.5906,-.9513;2.1946,.2687,-2.1419;3.2664,1.2909,1.4354;1.9171,-.2083,2.1436;3.7914,1.9647,.333;3.7949,2.1047,-1.8258;3.5819,1.5634,2.4458;4.5211,2.7658,.4716;-2.6345,-1.1281,1.5446;.2791,2.1245,1.363;-.4472,-.1037,2.739;-3.3103,.4886,-.509;-1.5261,2.5212,-.5941;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.766675781629</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.779606807723</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.782801720430</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.784153788680</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.784575419556</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.784868783817</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785068398073</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785153254275</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785217981397</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785258987279</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785287034208</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785320293162</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785344251742</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785360750263</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785370509250</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374567501</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374878876</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.003968 0.019693 0.009087 -0.051402 0.031235 -0.345623 0.018956 -0.063070 0.052231 -0.085503 0.043290 0.055232 -0.035421 0.034468 0.032795 0.035577 0.125079 -0.192705 -0.037303 0.043473 0.033256 0.041869 -0.062208 0.019902 -0.014300 -0.036411 0.051479 -0.041673 0.034327 -0.025137 0.037607 0.034447 0.035432 0.039286 0.038256 0.030922 0.045385 0.043502</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">6.0594 5.9508 5.9998 6.0884 5.9862 13.7131 6.3587 6.1202 0.9248 6.1150 0.9358 0.9246 5.9315 0.9494 0.9529 0.9511 7.0297 8.2679 5.9401 0.9394 0.9518 0.9372 6.3216 5.9310 6.0058 6.0097 0.9357 6.0109 0.9753 6.0237 0.9741 0.9799 0.9720 0.9678 0.9696 0.9781 0.9538 0.9633</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">6.0000 6.0000 6.0000 6.0000 6.0000 14.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.0594 0.0492 0.0002 -0.0884 0.0138 0.2869 -0.3587 -0.1202 0.0752 -0.1150 0.0642 0.0754 0.0685 0.0506 0.0471 0.0489 -0.0297 -0.2679 0.0599 0.0606 0.0482 0.0628 -0.3216 0.0690 -0.0058 -0.0097 0.0643 -0.0109 0.0247 -0.0237 0.0259 0.0201 0.0280 0.0322 0.0304 0.0219 0.0462 0.0367</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.8111 3.7681 3.7627 3.7397 3.7991 6.3001 4.0270 3.8773 0.9860 3.9431 0.9658 0.9646 3.8839 0.9985 0.9955 0.9900 3.3545 2.1239 3.8910 0.9907 0.9964 0.9942 3.6977 3.8581 3.9058 3.8849 0.9825 3.8614 0.9955 3.8350 0.9818 0.9812 0.9816 0.9913 1.0021 0.9969 0.9920 0.9967</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.8111 3.7681 3.7627 3.7397 3.7991 6.3001 4.0270 3.8773 0.9860 3.9431 0.9658 0.9646 3.8839 0.9985 0.9955 0.9900 3.3545 2.1239 3.8910 0.9907 0.9964 0.9942 3.6977 3.8581 3.9058 3.8849 0.9825 3.8614 0.9955 3.8350 0.9818 0.9812 0.9816 0.9913 1.0021 0.9969 0.9920 0.9967</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -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="47">1.1250 1.1654 0.4237 1.0077 1.2146 0.3242 1.0147 1.1239 0.3710 1.0103 1.1910 0.3268 1.0029 0.3595 1.0094 0.1790 0.5479 0.7717 1.6706 0.5512 0.4151 1.0159 1.0276 1.0353 0.6665 0.9256 1.2408 0.8996 0.9192 0.9523 0.9564 0.9547 1.4502 0.9534 0.9439 0.9382 1.2484 1.3126 1.4636 0.9529 1.4260 0.9651 1.3502 0.9827 1.3759 0.9824 0.9816</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="47">0 1 0 4 0 5 0 36 1 2 1 5 1 37 2 3 2 5 2 34 3 4 3 5 3 35 4 5 4 33 5 6 5 7 5 9 5 16 5 17 5 22 6 7 6 12 6 18 6 22 7 8 7 9 9 10 9 11 12 13 12 14 12 15 16 17 18 19 18 20 18 21 22 23 22 24 23 25 23 26 24 27 24 28 25 29 25 30 27 29 27 31 29 32</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.059395 0.049206 0.000210 -0.088379 0.013846 0.286944 -0.358707 -0.120204 0.075162 -0.115024 0.064156 0.075356 0.068548 0.050619 0.047075 0.048873 -0.029659 -0.267851 0.059938 0.060632 0.048152 0.062751 -0.321642 0.069004 -0.005757 -0.009745 0.064341 -0.010934 0.024716 -0.023718 0.025939 0.020100 0.028004 0.032228 0.030400 0.021933 0.046191 0.036692</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="104">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="104">93.93 103.90 123.95 141.61 148.06 170.99 196.53 220.55 237.97 268.13 274.32 296.19 309.98 330.37 336.10 359.60 392.38 407.34 413.92 433.26 455.27 456.27 489.73 492.63 497.39 547.39 566.54 570.20 603.85 621.08 629.38 641.56 662.62 676.96 708.82 714.99 730.19 748.32 780.04 798.12 826.11 837.27 869.40 870.59 930.70 933.71 934.84 945.48 956.21 965.19 988.44 999.82 1004.41 1015.03 1025.28 1051.07 1057.20 1064.97 1097.55 1099.51 1105.33 1164.78 1180.28 1194.10 1208.35 1272.62 1311.61 1322.12 1326.69 1348.76 1359.66 1374.18 1384.37 1387.87 1403.32 1449.60 1452.43 1454.57 1467.24 1471.00 1479.62 1486.61 1598.37 1622.96 1626.87 3021.95 3037.60 3093.40 3117.84 3133.53 3142.42 3150.74 3176.57 3176.95 3185.17 3195.26 3199.16 3204.45 3208.42 3826.53 3829.76 3837.58 3839.82 3846.60</array>
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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         <module dictRef="cc:finalization" id="finalization">
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                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.456322"
                        y3="0.618421"
                        z3="0.153554"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.530369"
                        y3="1.70428"
                        z3="0.126434"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.578962"
                        y3="1.491106"
                        z3="1.145992"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.950001"
                        y3="0.30298"
                        z3="1.863372"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.102491"
                        y3="-0.22529"
                        z3="1.248897"/>
                  <atom elementType="W"
                        id="a6"
                        x3="-0.385564"
                        y3="-0.283648"
                        z3="-0.428603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.571405"
                        y3="-1.904965"
                        z3="-0.227715"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.418967"
                        y3="-2.215489"
                        z3="-1.083061"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.614951"
                        y3="-2.284629"
                        z3="-2.15614"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.925396"
                        y3="-2.385724"
                        z3="-0.611178"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.092852"
                        y3="-2.82762"
                        z3="0.379593"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.667878"
                        y3="-2.696837"
                        z3="-1.351386"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.880925"
                        y3="-2.307422"
                        z3="-0.899933"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.938171"
                        y3="-1.932687"
                        z3="-1.929751"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.750657"
                        y3="-1.931121"
                        z3="-0.341893"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.923486"
                        y3="-3.408484"
                        z3="-0.9385"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-0.431405"
                        y3="0.28214"
                        z3="-2.115371"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-0.619201"
                        y3="0.846644"
                        z3="-3.144093"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.499591"
                        y3="-2.509626"
                        z3="1.168376"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.411508"
                        y3="-3.601507"
                        z3="1.062484"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.40992"
                        y3="-2.29351"
                        z3="1.743521"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.635471"
                        y3="-2.161428"
                        z3="1.751751"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.880711"
                        y3="-0.105465"
                        z3="-0.025285"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.476005"
                        y3="0.559136"
                        z3="-1.126905"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.332112"
                        y3="0.275003"
                        z3="1.258248"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.388688"
                        y3="1.590542"
                        z3="-0.950966"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.19481"
                        y3="0.268831"
                        z3="-2.141691"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.266438"
                        y3="1.290597"
                        z3="1.435685"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.917229"
                        y3="-0.208737"
                        z3="2.143734"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.791493"
                        y3="1.964472"
                        z3="0.333471"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.795106"
                        y3="2.104698"
                        z3="-1.825332"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.581941"
                        y3="1.562921"
                        z3="2.44621"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.521199"
                        y3="2.765546"
                        z3="0.472135"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.632993"
                        y3="-1.128136"
                        z3="1.54659"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.278563"
                        y3="2.125957"
                        z3="1.361205"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.445797"
                        y3="-0.101699"
                        z3="2.739087"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.310773"
                        y3="0.486729"
                        z3="-0.507913"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.527934"
                        y3="2.520289"
                        z3="-0.595216"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
               </bondArray>
               <formula concise="C16H19NOW">
                  <atomArray count="16 19 1 1 1" elementType="C H N O W"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.01729999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H14.C5H5.NO.W/c1-4-11(2,3)10-8-6-5-7-9-10;1-2-4-5-3-1;1-2;/h4-9H,1H2,2-3H3;1-5H;;/rC16H19NOW/c1-15(2)12-9-19(12,17-18,16(15)6-4-3-5-7-16)10-8-11(19)14(19)13(10)19/h3-8,10-14H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-2.4563,.6184,.1536;-1.5304,1.7043,.1264;-.579,1.4911,1.146;-.95,.303,1.8634;-2.1025,-.2253,1.2489;-.3856,-.2836,-.4286;1.5714,-1.905,-.2277;.419,-2.2155,-1.0831;.615,-2.2846,-2.1561;-.9254,-2.3857,-.6112;-1.0929,-2.8276,.3796;-1.6679,-2.6968,-1.3514;2.8809,-2.3074,-.8999;2.9382,-1.9327,-1.9298;3.7507,-1.9311,-.3419;2.9235,-3.4085,-.9385;-.4314,.2821,-2.1154;-.6192,.8466,-3.1441;1.4996,-2.5096,1.1684;1.4115,-3.6015,1.0625;2.4099,-2.2935,1.7435;.6355,-2.1614,1.7518;1.8807,-.1055,-.0253;2.476,.5591,-1.1269;2.3321,.275,1.2582;3.3887,1.5905,-.951;2.1948,.2688,-2.1417;3.2664,1.2906,1.4357;1.9172,-.2087,2.1437;3.7915,1.9645,.3335;3.7951,2.1047,-1.8253;3.5819,1.5629,2.4462;4.5212,2.7655,.4721;-2.633,-1.1281,1.5466;.2786,2.126,1.3612;-.4458,-.1017,2.7391;-3.3108,.4867,-.5079;-1.5279,2.5203,-.5952;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8</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">-816.71401089</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1618.42542806</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2435.13943895</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4345.75705817</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1910.61761922</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1581.23540090</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">764.52139001</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.06826836</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">71.999982993118</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">71.999982993118</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">143.999965986235</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-83.228805034085</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.943183446995</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-88.171988481079</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.052664893</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">425.18</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-816.44275966</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-816.44181546</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02285800</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01579760</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02092109</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.05957668</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-816.44181546</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05957668</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-816.50139214</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26528364</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.052901634</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053048956</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053180563</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053225622</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053312204</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053378273</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053437106</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053451985</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053476733</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053474881</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">425.18</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-816.45587745</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-816.45493324</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02545968</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01576860</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02092109</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06214937</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053488466</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053500702</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053512571</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053523323</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053531042</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053530350</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="379">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="379">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="379"
                            units="nonsi:electronvolt">-523.0199 -393.6967 -280.1308 -279.3086 -279.2265 -279.1528 -279.0840 -279.0778 -279.0632 -278.7973 -278.7616 -278.7558 -278.7479 -278.6815 -278.6684 -278.5407 -278.3810 -278.2676 -80.8719 -44.2987 -44.0571 -43.5998 -31.0644 -25.1193 -24.0354 -23.1616 -20.8955 -20.8549 -20.3893 -20.2789 -20.1003 -19.4530 -17.7979 -17.4894 -16.8546 -16.7144 -15.5262 -15.4921 -15.1926 -14.8706 -14.5182 -13.4112 -13.0705 -12.9923 -12.8849 -12.6074 -12.4885 -12.1594 -12.0904 -11.9215 -11.7652 -11.6483 -11.5108 -11.2970 -11.0965 -11.0415 -10.9924 -10.8333 -10.6177 -10.3349 -10.2437 -10.0221 -9.5942 -9.1422 -8.2244 -7.9631 -7.8671 -7.7784 -7.3476 -5.9369 -5.5048 -4.8675 -1.4818 -0.3259 -0.1131 0.1350 0.8353 0.9086 1.2267 1.6081 1.6524 2.0012 2.0409 2.1152 2.3575 2.4382 2.7285 2.7855 2.9381 3.2670 3.4445 3.5306 3.7280 3.8435 3.9111 4.1661 4.2262 4.5729 4.6834 4.8818 5.0934 5.2928 5.3889 5.6836 5.7728 6.0583 6.3095 6.3795 6.8199 6.8659 7.3344 7.6561 7.9964 8.1126 8.3177 8.5141 8.7684 8.9552 9.3414 10.0139 10.3203 10.5040 10.8307 11.2037 11.3978 11.5948 12.0023 12.1975 12.3278 12.5971 12.6786 12.9489 13.0410 13.2328 13.4234 13.4846 13.7260 13.8487 14.1932 14.3560 14.7488 14.8297 14.9106 15.0789 15.1663 15.3638 15.7007 15.9319 16.1959 16.4301 17.0289 17.3421 17.5620 17.7001 17.8481 17.9580 18.0233 18.0896 18.2224 18.3161 18.5373 18.7823 18.8190 18.9298 19.1125 19.1756 19.2471 19.4578 19.4962 19.6838 19.8843 19.9349 20.1197 20.2816 20.4533 20.6546 20.9738 21.0489 21.3016 21.3534 21.4804 21.6858 22.0505 22.1395 22.2887 22.4431 22.7589 23.1455 23.6551 23.6818 23.9824 24.4629 24.7504 25.4715 25.5679 26.2805 26.4364 26.7982 27.2134 27.3627 27.7331 28.1108 28.2329 28.6760 28.7067 29.3953 29.7190 29.8373 30.4820 30.6551 30.9325 31.1896 31.2647 31.6640 32.1265 32.6056 33.1109 33.5606 33.6300 34.1290 34.3888 34.5332 34.8561 35.0441 35.5599 35.7812 36.0306 36.4764 37.0071 37.1390 37.5582 38.1040 38.6515 39.3395 39.8575 40.1821 40.4603 40.6071 41.7837 41.8270 42.6055 42.7436 43.2140 43.5289 44.5664 44.7195 44.9355 45.2378 45.6873 45.8881 45.9715 46.0894 46.4074 46.8065 47.1289 47.4335 47.5595 48.0350 48.1340 48.2072 48.3658 48.7774 48.9331 49.0375 49.2349 49.7138 49.9901 50.1565 50.2861 50.5435 50.6560 50.9297 51.0073 51.1782 51.4542 51.7897 51.9719 52.1750 52.4854 52.6781 53.1585 53.2561 53.5990 53.7738 53.8971 54.1685 54.4247 54.6437 54.7797 55.3966 55.5618 55.9110 55.9850 56.5278 56.7287 57.3932 57.4587 57.7199 57.8071 58.4390 58.8605 59.2620 59.3678 59.5043 59.9645 59.9864 60.1262 60.5046 60.5886 60.8851 60.9099 61.1416 61.8240 62.0221 62.5067 63.0365 63.2408 63.4402 63.7675 64.2972 64.5581 64.8845 65.0901 65.6050 65.8627 66.4747 66.5865 67.4546 67.5543 67.9423 68.2723 68.5974 68.8819 69.0522 69.9238 70.2348 70.8519 71.6920 72.0473 72.1754 72.5487 72.6905 72.7771 73.5931 73.6284 74.5843 74.7637 75.0016 75.0368 75.1831 75.4475 76.3973 76.6631 77.2259 77.5019 77.9467 78.3210 78.9187 79.2027 79.7057 80.4376 80.7137 81.5986 82.9156 83.1952 83.6181 84.4251 85.1901 86.0094 87.6391 88.0393 90.4233 91.2409 93.5775 93.7858 98.0899 104.7071 1877.6980 15698.3920</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.115478 0.030156 -0.060771 -0.096556 -0.013910 0.307333 -0.363445 -0.118232 0.073872 -0.107608 0.059964 0.072547 0.073152 0.048282 0.046312 0.047569 -0.013177 -0.259178 0.070980 0.058086 0.047144 0.062120 -0.341246 0.069737 -0.002440 -0.006328 0.056386 -0.006643 0.018473 -0.023827 0.021236 0.015528 0.023334 0.060494 0.068456 0.052922 0.070796 0.073960</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">-0.020830 0.006758 -0.015910 -0.053976 0.007620 -0.351410 0.018428 -0.059295 0.051840 -0.088385 0.042056 0.055183 -0.033170 0.034756 0.032627 0.035672 0.133366 -0.176050 -0.034896 0.043373 0.033479 0.041147 -0.059443 0.014338 -0.018198 -0.035162 0.049209 -0.041446 0.032924 -0.029935 0.036524 0.033466 0.034182 0.054505 0.057354 0.046243 0.060565 0.062491</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">6.1155 5.9698 6.0608 6.0966 6.0139 13.6927 6.3634 6.1182 0.9261 6.1076 0.9400 0.9275 5.9268 0.9517 0.9537 0.9524 7.0132 8.2592 5.9290 0.9419 0.9529 0.9379 6.3412 5.9303 6.0024 6.0063 0.9436 6.0066 0.9815 6.0238 0.9788 0.9845 0.9767 0.9395 0.9315 0.9471 0.9292 0.9260</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">6.0000 6.0000 6.0000 6.0000 6.0000 14.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.1155 0.0302 -0.0608 -0.0966 -0.0139 0.3073 -0.3634 -0.1182 0.0739 -0.1076 0.0600 0.0725 0.0732 0.0483 0.0463 0.0476 -0.0132 -0.2592 0.0710 0.0581 0.0471 0.0621 -0.3412 0.0697 -0.0024 -0.0063 0.0564 -0.0066 0.0185 -0.0238 0.0212 0.0155 0.0233 0.0605 0.0685 0.0529 0.0708 0.0740</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.8090 3.7484 3.7596 3.7360 3.7766 6.2863 4.0330 3.8925 0.9855 3.9387 0.9672 0.9659 3.8951 0.9983 0.9953 0.9902 3.3865 2.1334 3.8908 0.9911 0.9968 0.9942 3.7058 3.8745 3.9030 3.8831 0.9818 3.8579 0.9981 3.8287 0.9816 0.9809 0.9814 0.9851 0.9961 0.9919 0.9860 0.9875</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.8090 3.7484 3.7596 3.7360 3.7766 6.2863 4.0330 3.8925 0.9855 3.9387 0.9672 0.9659 3.8951 0.9983 0.9953 0.9902 3.3865 2.1334 3.8908 0.9911 0.9968 0.9942 3.7058 3.8745 3.9030 3.8831 0.9818 3.8579 0.9981 3.8287 0.9816 0.9809 0.9814 0.9851 0.9961 0.9919 0.9860 0.9875</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -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="47">1.1365 1.1687 0.4082 0.9981 1.2011 0.3332 0.9951 1.1227 0.3773 0.9923 1.2290 0.3004 0.9940 0.3147 0.9956 0.2012 0.5299 0.7779 1.6997 0.5557 0.4446 1.0387 1.0353 1.0403 0.6112 0.9271 1.2356 0.9005 0.9163 0.9510 0.9553 0.9540 1.4616 0.9525 0.9411 0.9343 1.2692 1.3141 1.4625 0.9547 1.4246 0.9623 1.3507 0.9843 1.3740 0.9845 0.9840</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="47">0 1 0 4 0 5 0 36 1 2 1 5 1 37 2 3 2 5 2 34 3 4 3 5 3 35 4 5 4 33 5 6 5 7 5 9 5 16 5 17 5 22 6 7 6 12 6 18 6 22 7 8 7 9 9 10 9 11 12 13 12 14 12 15 16 17 18 19 18 20 18 21 22 23 22 24 23 25 23 26 24 27 24 28 25 29 25 30 27 29 27 31 29 32</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053529900</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-816.785374838356</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">110.19851 -109.67868 0.51983 8.56443 -8.97959 -0.41516 33.44537 -32.04018 1.40518</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.55471</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.95176</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">425.18</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-816.78537484</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31166696</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01490036</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">-816.45597498</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01773291</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31166696</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.32939986</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-816.45597498</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-816.45503077</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02545934</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01576805</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02092109</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06214847</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
