<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s10p8d2f 11s6p2d1f 5s2p1d 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 6s5p3d2f 5s3p2d1f 3s2p1d 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C I I I N H N H C O O H C O C O C H H H C H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="30">1 1 1 1 1 1 2 2 2 3 4 3 4 1 5 5 4 1 5 1 5 1 4 4 4 1 4 4 4 4</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">I</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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">I</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">I</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">I</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">I</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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">I</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">I</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">I</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.230366"
                        y3="0.476136"
                        z3="-0.277316"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.006423"
                        y3="1.169899"
                        z3="-0.434039"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.233998"
                        y3="0.494156"
                        z3="-0.334273"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.24741"
                        y3="-0.90988"
                        z3="-0.243479"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.01752"
                        y3="-1.654318"
                        z3="-0.28802"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.210872"
                        y3="-0.923166"
                        z3="-0.195598"/>
                  <atom elementType="I"
                        id="a7"
                        x3="3.131628"
                        y3="-1.791029"
                        z3="0.071741"/>
                  <atom elementType="I"
                        id="a8"
                        x3="-3.128805"
                        y3="-1.765557"
                        z3="0.192321"/>
                  <atom elementType="I"
                        id="a9"
                        x3="0.044014"
                        y3="3.221699"
                        z3="-0.809039"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.460138"
                        y3="1.167051"
                        z3="-0.232942"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.908092"
                        y3="1.415668"
                        z3="-1.109989"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.434042"
                        y3="1.228087"
                        z3="-0.340622"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.055495"
                        y3="1.129978"
                        z3="-1.13726"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.039978"
                        y3="-3.087073"
                        z3="-0.522429"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.87526"
                        y3="-3.950037"
                        z3="-0.218309"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.062202"
                        y3="-3.592952"
                        z3="-1.145092"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.998186"
                        y3="-4.564872"
                        z3="-1.217827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.980362"
                        y3="1.844503"
                        z3="0.883998"/>
                  <atom elementType="O"
                        id="a19"
                        x3="3.974292"
                        y3="2.529236"
                        z3="0.754537"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.020378"
                        y3="1.88908"
                        z3="0.751801"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-4.109874"
                        y3="2.407393"
                        z3="0.614277"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.251376"
                        y3="1.633835"
                        z3="2.192854"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.117758"
                        y3="0.568999"
                        z3="2.41137"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.832148"
                        y3="2.100256"
                        z3="2.987757"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.260033"
                        y3="2.098438"
                        z3="2.155755"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.237824"
                        y3="1.889697"
                        z3="2.047191"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.921244"
                        y3="0.878141"
                        z3="2.322871"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.345213"
                        y3="2.517358"
                        z3="1.958953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.877565"
                        y3="2.297757"
                        z3="2.828964"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.701072"
                        y3="-3.545021"
                        z3="0.170707"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
               </bondArray>
               <formula concise="C11H10I3N2O4">
                  <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">604.8421100000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1117</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">Diatrizoic_acid_1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">196</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">817</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2470.5318387283 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">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.093e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.110 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">0.076 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.188 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1117</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">Diatrizoic_acid_1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">196</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">817</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2486.2184279079 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">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">2.993e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.107 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">0.190 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.299 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">6144</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.224471"
                              y3="0.476533"
                              z3="-0.267748"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.010335"
                              y3="1.168695"
                              z3="-0.415417"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.223163"
                              y3="0.500338"
                              z3="-0.322454"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.238959"
                              y3="-0.89415"
                              z3="-0.240964"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.021113"
                              y3="-1.632092"
                              z3="-0.277911"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.19962"
                              y3="-0.914153"
                              z3="-0.193317"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.083663"
                              y3="-1.795996"
                              z3="0.043329"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.09983"
                              y3="-1.74557"
                              z3="0.161848"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.053039"
                              y3="3.198504"
                              z3="-0.799377"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.450863"
                              y3="1.160953"
                              z3="-0.235863"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.885717"
                              y3="1.410285"
                              z3="-1.111694"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.417483"
                              y3="1.231282"
                              z3="-0.340321"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.023826"
                              y3="1.139722"
                              z3="-1.14086"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.043501"
                              y3="-3.062491"
                              z3="-0.503728"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.861543"
                              y3="-3.91374"
                              z3="-0.188825"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-1.046742"
                              y3="-3.567441"
                              z3="-1.13348"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.974216"
                              y3="-4.530975"
                              z3="-1.201656"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.980858"
                              y3="1.833391"
                              z3="0.868573"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.963386"
                              y3="2.511045"
                              z3="0.726115"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.018065"
                              y3="1.875922"
                              z3="0.742701"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.096955"
                              y3="2.385265"
                              z3="0.59289"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.276581"
                              y3="1.62359"
                              z3="2.183022"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.148301"
                              y3="0.562707"
                              z3="2.403217"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.867767"
                              y3="2.089091"
                              z3="2.964927"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.288301"
                              y3="2.086319"
                              z3="2.161932"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.263982"
                              y3="1.865486"
                              z3="2.046383"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.94993"
                              y3="0.855797"
                              z3="2.315846"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.376472"
                              y3="2.496318"
                              z3="1.981402"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.917885"
                              y3="2.260926"
                              z3="2.817024"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.671776"
                              y3="-3.502099"
                              z3="0.203271"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.221031"
                              y3="0.478699"
                              z3="-0.269739"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.006941"
                              y3="1.16342"
                              z3="-0.415818"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.219127"
                              y3="0.490969"
                              z3="-0.319962"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.228623"
                              y3="-0.90114"
                              z3="-0.240287"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.011132"
                              y3="-1.633304"
                              z3="-0.279097"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.206836"
                              y3="-0.910639"
                              z3="-0.197716"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.111516"
                              y3="-1.759838"
                              z3="0.024511"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.088614"
                              y3="-1.759149"
                              z3="0.164211"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.036531"
                              y3="3.197593"
                              z3="-0.782731"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.442455"
                              y3="1.169561"
                              z3="-0.237996"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.873225"
                              y3="1.425095"
                              z3="-1.113426"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.41548"
                              y3="1.216607"
                              z3="-0.332582"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.023834"
                              y3="1.125107"
                              z3="-1.130898"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.046515"
                              y3="-3.067098"
                              z3="-0.513844"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.803012"
                              y3="-3.942449"
                              z3="-0.136353"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-1.015642"
                              y3="-3.54387"
                              z3="-1.207331"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.961877"
                              y3="-4.507506"
                              z3="-1.275771"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.971108"
                              y3="1.841662"
                              z3="0.864961"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.943373"
                              y3="2.527747"
                              z3="0.721527"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.011793"
                              y3="1.862037"
                              z3="0.749603"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.089389"
                              y3="2.367563"
                              z3="0.604892"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.273654"
                              y3="1.625123"
                              z3="2.180023"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.155673"
                              y3="0.56391"
                              z3="2.400628"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.862766"
                              y3="2.095073"
                              z3="2.959655"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.281938"
                              y3="2.078979"
                              z3="2.163399"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.243622"
                              y3="1.873634"
                              z3="2.04295"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.920375"
                              y3="0.870577"
                              z3="2.322827"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.361522"
                              y3="2.50892"
                              z3="1.959173"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.890254"
                              y3="2.275372"
                              z3="2.815266"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.59184"
                              y3="-3.559194"
                              z3="0.318791"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.220513"
                              y3="0.481072"
                              z3="-0.2767"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.00741"
                              y3="1.169567"
                              z3="-0.423075"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.221916"
                              y3="0.50026"
                              z3="-0.326458"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.23565"
                              y3="-0.893048"
                              z3="-0.248423"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.018407"
                              y3="-1.625087"
                              z3="-0.285887"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.200795"
                              y3="-0.909584"
                              z3="-0.203415"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.093721"
                              y3="-1.7906"
                              z3="0.026483"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.099102"
                              y3="-1.751985"
                              z3="0.166291"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.043032"
                              y3="3.206977"
                              z3="-0.796609"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.444299"
                              y3="1.169399"
                              z3="-0.244473"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.875442"
                              y3="1.425927"
                              z3="-1.120611"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.417248"
                              y3="1.229555"
                              z3="-0.335778"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.024449"
                              y3="1.146165"
                              z3="-1.137171"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.045493"
                              y3="-3.062561"
                              z3="-0.504043"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.812135"
                              y3="-3.922752"
                              z3="-0.107551"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.998549"
                              y3="-3.552069"
                              z3="-1.211094"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.938117"
                              y3="-4.517059"
                              z3="-1.272466"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.976868"
                              y3="1.838282"
                              z3="0.859623"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.951505"
                              y3="2.522818"
                              z3="0.717294"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.015882"
                              y3="1.868238"
                              z3="0.750375"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.094969"
                              y3="2.373628"
                              z3="0.608728"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.281956"
                              y3="1.617569"
                              z3="2.176154"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.162823"
                              y3="0.555298"
                              z3="2.393582"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.873872"
                              y3="2.083821"
                              z3="2.956568"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.29042"
                              y3="2.073129"
                              z3="2.164357"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.254542"
                              y3="1.860183"
                              z3="2.048703"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.933846"
                              y3="0.852583"
                              z3="2.316978"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.370901"
                              y3="2.495679"
                              z3="1.978995"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.904973"
                              y3="2.252104"
                              z3="2.823558"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.593353"
                              y3="-3.524045"
                              z3="0.344924"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.221559"
                              y3="0.485456"
                              z3="-0.280111"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.006375"
                              y3="1.174053"
                              z3="-0.417193"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.223724"
                              y3="0.502485"
                              z3="-0.326384"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.234036"
                              y3="-0.891775"
                              z3="-0.255387"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.016614"
                              y3="-1.618455"
                              z3="-0.290265"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.202244"
                              y3="-0.906559"
                              z3="-0.210614"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.087247"
                              y3="-1.802676"
                              z3="0.013793"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.092936"
                              y3="-1.776162"
                              z3="0.116685"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.039052"
                              y3="3.215013"
                              z3="-0.775984"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.44593"
                              y3="1.174104"
                              z3="-0.249993"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.872666"
                              y3="1.436354"
                              z3="-1.127044"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.421516"
                              y3="1.229273"
                              z3="-0.335511"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.024882"
                              y3="1.151885"
                              z3="-1.140943"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.044233"
                              y3="-3.058615"
                              z3="-0.498229"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.805853"
                              y3="-3.914359"
                              z3="-0.074922"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.994907"
                              y3="-3.548749"
                              z3="-1.20799"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.944404"
                              y3="-4.515709"
                              z3="-1.259704"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.98425"
                              y3="1.837389"
                              z3="0.855332"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.958329"
                              y3="2.524434"
                              z3="0.712903"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.02437"
                              y3="1.863573"
                              z3="0.75165"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.104064"
                              y3="2.369904"
                              z3="0.60961"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.293612"
                              y3="1.610006"
                              z3="2.173812"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.176152"
                              y3="0.546406"
                              z3="2.387475"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.887771"
                              y3="2.073504"
                              z3="2.954726"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.301175"
                              y3="2.064684"
                              z3="2.168011"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.261093"
                              y3="1.858772"
                              z3="2.04978"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.936872"
                              y3="0.852305"
                              z3="2.319481"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.378946"
                              y3="2.496869"
                              z3="1.978323"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.911527"
                              y3="2.249951"
                              z3="2.825556"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.586008"
                              y3="-3.509899"
                              z3="0.371999"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.222235"
                              y3="0.491051"
                              z3="-0.286361"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.008322"
                              y3="1.181611"
                              z3="-0.420515"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.223181"
                              y3="0.512132"
                              z3="-0.332594"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.235913"
                              y3="-0.882063"
                              z3="-0.265968"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.019423"
                              y3="-1.608663"
                              z3="-0.292141"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.200311"
                              y3="-0.900735"
                              z3="-0.212415"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.080432"
                              y3="-1.803143"
                              z3="0.008723"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.094787"
                              y3="-1.76371"
                              z3="0.105822"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.044562"
                              y3="3.222799"
                              z3="-0.774908"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.448743"
                              y3="1.176122"
                              z3="-0.261005"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.87201"
                              y3="1.438583"
                              z3="-1.139521"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.420859"
                              y3="1.239351"
                              z3="-0.338061"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.0198"
                              y3="1.174009"
                              z3="-1.147714"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.047224"
                              y3="-3.053034"
                              z3="-0.487766"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.776044"
                              y3="-3.906702"
                              z3="-0.012427"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.963365"
                              y3="-3.542247"
                              z3="-1.240136"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.920834"
                              y3="-4.510229"
                              z3="-1.281859"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.993898"
                              y3="1.836942"
                              z3="0.842222"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.969371"
                              y3="2.521482"
                              z3="0.696794"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.028431"
                              y3="1.860312"
                              z3="0.753992"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.108432"
                              y3="2.366854"
                              z3="0.614623"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.30896"
                              y3="1.608762"
                              z3="2.163744"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.190849"
                              y3="0.545116"
                              z3="2.376915"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.907388"
                              y3="2.070227"
                              z3="2.942662"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.317143"
                              y3="2.064922"
                              z3="2.163734"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.273716"
                              y3="1.83195"
                              z3="2.057017"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.951669"
                              y3="0.820866"
                              z3="2.311814"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.390749"
                              y3="2.470556"
                              z3="2.002349"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.928651"
                              y3="2.210096"
                              z3="2.83552"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.540866"
                              y3="-3.499757"
                              z3="0.456322"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.216554"
                              y3="0.497573"
                              z3="-0.293544"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.001709"
                              y3="1.186464"
                              z3="-0.420428"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.228855"
                              y3="0.51559"
                              z3="-0.337631"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.240022"
                              y3="-0.878798"
                              z3="-0.279082"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.022184"
                              y3="-1.60047"
                              z3="-0.298754"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.196747"
                              y3="-0.894724"
                              z3="-0.219767"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.073785"
                              y3="-1.805105"
                              z3="-0.010371"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.097486"
                              y3="-1.770861"
                              z3="0.076635"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.031985"
                              y3="3.233037"
                              z3="-0.741394"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.442845"
                              y3="1.182625"
                              z3="-0.272952"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.858004"
                              y3="1.45275"
                              z3="-1.152731"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.427508"
                              y3="1.240893"
                              z3="-0.337039"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.021491"
                              y3="1.192127"
                              z3="-1.151194"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.045517"
                              y3="-3.050078"
                              z3="-0.478536"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.734167"
                              y3="-3.897501"
                              z3="0.07275"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.90351"
                              y3="-3.541584"
                              z3="-1.291813"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.87176"
                              y3="-4.510438"
                              z3="-1.319282"/>
                        <atom elementType="C"
                              id="a18"
                              x3="2.996612"
                              y3="1.835289"
                              z3="0.830132"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.970383"
                              y3="2.521261"
                              z3="0.682159"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.033569"
                              y3="1.853444"
                              z3="0.759642"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.110361"
                              y3="2.367266"
                              z3="0.624413"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.323087"
                              y3="1.59654"
                              z3="2.155622"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.209474"
                              y3="0.531375"
                              z3="2.362782"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.926667"
                              y3="2.053972"
                              z3="2.932773"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.3303"
                              y3="2.050112"
                              z3="2.167356"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.271748"
                              y3="1.822976"
                              z3="2.058343"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.949907"
                              y3="0.811604"
                              z3="2.311351"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.387748"
                              y3="2.459774"
                              z3="1.998348"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.920929"
                              y3="2.202216"
                              z3="2.840946"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.474377"
                              y3="-3.483866"
                              z3="0.570131"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.220608"
                              y3="0.504994"
                              z3="-0.295456"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.006161"
                              y3="1.195525"
                              z3="-0.417997"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.225436"
                              y3="0.525709"
                              z3="-0.337687"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.237357"
                              y3="-0.868794"
                              z3="-0.280691"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.020757"
                              y3="-1.590667"
                              z3="-0.296586"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.199645"
                              y3="-0.88773"
                              z3="-0.221539"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.074971"
                              y3="-1.804855"
                              z3="-0.021123"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.094982"
                              y3="-1.768165"
                              z3="0.052764"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.039061"
                              y3="3.241941"
                              z3="-0.745053"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.448096"
                              y3="1.187967"
                              z3="-0.281937"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.856254"
                              y3="1.460801"
                              z3="-1.16414"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.424326"
                              y3="1.250629"
                              z3="-0.341554"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.009057"
                              y3="1.212583"
                              z3="-1.162917"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.048873"
                              y3="-3.041914"
                              z3="-0.467028"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.710141"
                              y3="-3.889829"
                              z3="0.111961"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.896289"
                              y3="-3.533509"
                              z3="-1.290354"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.875938"
                              y3="-4.502928"
                              z3="-1.307619"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.01165"
                              y3="1.835742"
                              z3="0.818932"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.98486"
                              y3="2.521296"
                              z3="0.665102"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.040174"
                              y3="1.853006"
                              z3="0.755168"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.117925"
                              y3="2.363773"
                              z3="0.615757"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.348523"
                              y3="1.594217"
                              z3="2.149144"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.236575"
                              y3="0.528617"
                              z3="2.354654"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.958347"
                              y3="2.049722"
                              z3="2.922496"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.355977"
                              y3="2.047853"
                              z3="2.169672"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.298522"
                              y3="1.794878"
                              z3="2.064519"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.982489"
                              y3="0.778011"
                              z3="2.302345"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.412543"
                              y3="2.430576"
                              z3="2.030232"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.958695"
                              y3="2.160076"
                              z3="2.84456"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.446595"
                              y3="-3.476062"
                              z3="0.61324"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.220804"
                              y3="0.503007"
                              z3="-0.295648"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.006098"
                              y3="1.193517"
                              z3="-0.417998"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.225441"
                              y3="0.523318"
                              z3="-0.33817"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.237257"
                              y3="-0.871227"
                              z3="-0.281305"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.020583"
                              y3="-1.593534"
                              z3="-0.29866"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.199705"
                              y3="-0.889672"
                              z3="-0.224196"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.07428"
                              y3="-1.80684"
                              z3="-0.025128"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.094355"
                              y3="-1.769165"
                              z3="0.055028"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.039098"
                              y3="3.240805"
                              z3="-0.738747"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.447985"
                              y3="1.186671"
                              z3="-0.279174"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.857386"
                              y3="1.460483"
                              z3="-1.160556"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.424548"
                              y3="1.247979"
                              z3="-0.34093"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.009523"
                              y3="1.210892"
                              z3="-1.16222"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.04825"
                              y3="-3.043852"
                              z3="-0.469097"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.720926"
                              y3="-3.891531"
                              z3="0.098131"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.905733"
                              y3="-3.537914"
                              z3="-1.281136"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.882141"
                              y3="-4.507315"
                              z3="-1.298313"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.008346"
                              y3="1.834941"
                              z3="0.823192"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.981769"
                              y3="2.520933"
                              z3="0.671496"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.03824"
                              y3="1.852105"
                              z3="0.756149"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.113436"
                              y3="2.368481"
                              z3="0.616342"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.339871"
                              y3="1.596418"
                              z3="2.151208"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.227366"
                              y3="0.531187"
                              z3="2.358494"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.946562"
                              y3="2.053909"
                              z3="2.925899"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.347102"
                              y3="2.049958"
                              z3="2.166204"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.292423"
                              y3="1.799593"
                              z3="2.063367"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.978899"
                              y3="0.78301"
                              z3="2.305766"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.404419"
                              y3="2.432202"
                              z3="2.022456"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.949097"
                              y3="2.171416"
                              z3="2.84326"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.461148"
                              y3="-3.476314"
                              z3="0.593149"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.218344"
                              y3="0.505503"
                              z3="-0.296115"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.002626"
                              y3="1.194601"
                              z3="-0.417398"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.228029"
                              y3="0.522979"
                              z3="-0.338344"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.238354"
                              y3="-0.871635"
                              z3="-0.280981"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.020774"
                              y3="-1.592466"
                              z3="-0.298454"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.198698"
                              y3="-0.887073"
                              z3="-0.225056"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.073908"
                              y3="-1.803691"
                              z3="-0.030414"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.094943"
                              y3="-1.772077"
                              z3="0.052822"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.032378"
                              y3="3.242633"
                              z3="-0.733031"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.444867"
                              y3="1.190418"
                              z3="-0.280317"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.851363"
                              y3="1.467854"
                              z3="-1.161901"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.427981"
                              y3="1.2464"
                              z3="-0.342124"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.010285"
                              y3="1.212697"
                              z3="-1.165425"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.04639"
                              y3="-3.04276"
                              z3="-0.466474"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.722626"
                              y3="-3.88866"
                              z3="0.104391"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.90056"
                              y3="-3.539805"
                              z3="-1.280115"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.875793"
                              y3="-4.509211"
                              z3="-1.294815"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.007924"
                              y3="1.834808"
                              z3="0.822949"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.981845"
                              y3="2.52012"
                              z3="0.671239"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.041105"
                              y3="1.852864"
                              z3="0.753805"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.115862"
                              y3="2.370007"
                              z3="0.613195"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.346208"
                              y3="1.587532"
                              z3="2.15266"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.236572"
                              y3="0.520866"
                              z3="2.354145"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.955923"
                              y3="2.041555"
                              z3="2.926997"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.352808"
                              y3="2.039328"
                              z3="2.174659"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.294573"
                              y3="1.802963"
                              z3="2.060652"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.983148"
                              y3="0.786427"
                              z3="2.305906"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.40507"
                              y3="2.433358"
                              z3="2.01689"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.949938"
                              y3="2.178777"
                              z3="2.839704"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.460815"
                              y3="-3.470852"
                              z3="0.599812"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.218534"
                              y3="0.506878"
                              z3="-0.297222"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.002653"
                              y3="1.196102"
                              z3="-0.416444"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.227975"
                              y3="0.524533"
                              z3="-0.338797"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.238457"
                              y3="-0.870175"
                              z3="-0.282276"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.020868"
                              y3="-1.590742"
                              z3="-0.298933"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.198731"
                              y3="-0.885615"
                              z3="-0.226541"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.07359"
                              y3="-1.80501"
                              z3="-0.039045"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.095543"
                              y3="-1.771685"
                              z3="0.047254"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.032305"
                              y3="3.245227"
                              z3="-0.725029"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.445115"
                              y3="1.191699"
                              z3="-0.282981"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.848059"
                              y3="1.472584"
                              z3="-1.165083"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.428201"
                              y3="1.247703"
                              z3="-0.342791"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.005572"
                              y3="1.222626"
                              z3="-1.169811"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.046489"
                              y3="-3.041293"
                              z3="-0.463087"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.716963"
                              y3="-3.886058"
                              z3="0.117492"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.894335"
                              y3="-3.540405"
                              z3="-1.281753"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.871193"
                              y3="-4.509897"
                              z3="-1.292301"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.011199"
                              y3="1.833116"
                              z3="0.82039"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.983274"
                              y3="2.520724"
                              z3="0.667303"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.042044"
                              y3="1.852963"
                              z3="0.753141"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.114864"
                              y3="2.373847"
                              z3="0.611477"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.350682"
                              y3="1.58601"
                              z3="2.150654"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.24366"
                              y3="0.519294"
                              z3="2.353114"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.959958"
                              y3="2.042137"
                              z3="2.924057"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.356282"
                              y3="2.035649"
                              z3="2.172443"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.299088"
                              y3="1.796311"
                              z3="2.061719"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.993981"
                              y3="0.777509"
                              z3="2.305451"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.405857"
                              y3="2.421659"
                              z3="2.02127"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.954329"
                              y3="2.174166"
                              z3="2.839844"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.451889"
                              y3="-3.466395"
                              z3="0.61535"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.219248"
                              y3="0.510562"
                              z3="-0.299863"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.003171"
                              y3="1.199939"
                              z3="-0.417104"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.227468"
                              y3="0.528355"
                              z3="-0.340745"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.238012"
                              y3="-0.866391"
                              z3="-0.284603"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.020507"
                              y3="-1.586732"
                              z3="-0.299167"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.199323"
                              y3="-0.881817"
                              z3="-0.229061"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.073823"
                              y3="-1.803353"
                              z3="-0.04658"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.095235"
                              y3="-1.768384"
                              z3="0.041905"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.03338"
                              y3="3.249747"
                              z3="-0.722318"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.445782"
                              y3="1.195493"
                              z3="-0.287416"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.844219"
                              y3="1.481214"
                              z3="-1.170007"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.428377"
                              y3="1.250643"
                              z3="-0.34496"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.998647"
                              y3="1.237288"
                              z3="-1.17713"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.046776"
                              y3="-3.037834"
                              z3="-0.456701"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.711342"
                              y3="-3.880544"
                              z3="0.134336"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.890337"
                              y3="-3.540337"
                              z3="-1.27746"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.869189"
                              y3="-4.50995"
                              z3="-1.281841"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.015773"
                              y3="1.832631"
                              z3="0.816376"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.987553"
                              y3="2.52049"
                              z3="0.662548"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.045101"
                              y3="1.851922"
                              z3="0.751259"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.114134"
                              y3="2.379925"
                              z3="0.607075"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.359563"
                              y3="1.580949"
                              z3="2.147898"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.256112"
                              y3="0.51347"
                              z3="2.348123"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.969903"
                              y3="2.036909"
                              z3="2.920537"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.363999"
                              y3="2.027848"
                              z3="2.173151"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.309182"
                              y3="1.783686"
                              z3="2.063333"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-2.014179"
                              y3="0.761216"
                              z3="2.304108"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.410292"
                              y3="2.401273"
                              z3="2.029994"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.965177"
                              y3="2.163825"
                              z3="2.83968"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.443522"
                              y3="-3.458583"
                              z3="0.633496"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.219401"
                              y3="0.512208"
                              z3="-0.301379"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.003038"
                              y3="1.201442"
                              z3="-0.417783"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.227413"
                              y3="0.529764"
                              z3="-0.341503"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.237837"
                              y3="-0.865009"
                              z3="-0.284475"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.020257"
                              y3="-1.585172"
                              z3="-0.298423"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.1996"
                              y3="-0.880044"
                              z3="-0.230363"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.074185"
                              y3="-1.801728"
                              z3="-0.051682"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.095339"
                              y3="-1.766751"
                              z3="0.040385"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.032731"
                              y3="3.251818"
                              z3="-0.718899"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.445743"
                              y3="1.197537"
                              z3="-0.2896"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.841339"
                              y3="1.486939"
                              z3="-1.172281"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.428708"
                              y3="1.251639"
                              z3="-0.346071"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.994093"
                              y3="1.246157"
                              z3="-1.18166"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.046644"
                              y3="-3.036542"
                              z3="-0.452988"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.711618"
                              y3="-3.877859"
                              z3="0.13999"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.89009"
                              y3="-3.541037"
                              z3="-1.272603"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.868609"
                              y3="-4.510691"
                              z3="-1.274619"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.01758"
                              y3="1.832159"
                              z3="0.814736"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.989353"
                              y3="2.520052"
                              z3="0.661062"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.046053"
                              y3="1.853146"
                              z3="0.749401"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.113893"
                              y3="2.383351"
                              z3="0.604192"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.363432"
                              y3="1.577326"
                              z3="2.146743"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.263209"
                              y3="0.509345"
                              z3="2.345927"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.973429"
                              y3="2.034037"
                              z3="2.919217"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.366638"
                              y3="2.021411"
                              z3="2.173456"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.314055"
                              y3="1.778631"
                              z3="2.063423"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-2.026186"
                              y3="0.753944"
                              z3="2.303499"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.411146"
                              y3="2.390502"
                              z3="2.033482"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.969848"
                              y3="2.161649"
                              z3="2.838525"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.442976"
                              y3="-3.45476"
                              z3="0.639153"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.218846"
                              y3="0.513394"
                              z3="-0.301503"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.00209"
                              y3="1.20223"
                              z3="-0.417354"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.228037"
                              y3="0.530188"
                              z3="-0.340882"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.238059"
                              y3="-0.86463"
                              z3="-0.282833"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.02018"
                              y3="-1.584339"
                              z3="-0.296711"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.199501"
                              y3="-0.878761"
                              z3="-0.229913"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.074792"
                              y3="-1.799429"
                              z3="-0.054235"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.095912"
                              y3="-1.766126"
                              z3="0.040904"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.030613"
                              y3="3.252546"
                              z3="-0.718736"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.444976"
                              y3="1.199162"
                              z3="-0.291026"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.837551"
                              y3="1.492042"
                              z3="-1.173921"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.429812"
                              y3="1.251441"
                              z3="-0.346464"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.99028"
                              y3="1.252869"
                              z3="-1.185383"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.045923"
                              y3="-3.035982"
                              z3="-0.450658"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.713918"
                              y3="-3.876197"
                              z3="0.141547"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.889627"
                              y3="-3.541512"
                              z3="-1.269347"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.866803"
                              y3="-4.511161"
                              z3="-1.271236"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.019183"
                              y3="1.831428"
                              z3="0.813534"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.99017"
                              y3="2.520252"
                              z3="0.659334"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.048175"
                              y3="1.854012"
                              z3="0.747559"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.114214"
                              y3="2.387312"
                              z3="0.600329"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.368212"
                              y3="1.572984"
                              z3="2.146509"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.272517"
                              y3="0.504455"
                              z3="2.345007"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.977823"
                              y3="2.031199"
                              z3="2.91841"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.369731"
                              y3="2.01309"
                              z3="2.175504"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.319077"
                              y3="1.776969"
                              z3="2.063153"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-2.038478"
                              y3="0.750756"
                              z3="2.30536"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.412062"
                              y3="2.382791"
                              z3="2.034279"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.973906"
                              y3="2.165234"
                              z3="2.836469"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.44472"
                              y3="-3.452755"
                              z3="0.641169"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.218863"
                              y3="0.513085"
                              z3="-0.301917"/>
                        <atom elementType="C"
                              id="a2"
                              x3="0.002186"
                              y3="1.201896"
                              z3="-0.418122"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.227974"
                              y3="0.529967"
                              z3="-0.341199"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.238106"
                              y3="-0.864864"
                              z3="-0.282957"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.020235"
                              y3="-1.584558"
                              z3="-0.296721"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.19954"
                              y3="-0.879129"
                              z3="-0.229907"/>
                        <atom elementType="I"
                              id="a7"
                              x3="3.075075"
                              y3="-1.799331"
                              z3="-0.052758"/>
                        <atom elementType="I"
                              id="a8"
                              x3="-3.095928"
                              y3="-1.765929"
                              z3="0.041979"/>
                        <atom elementType="I"
                              id="a9"
                              x3="0.03069"
                              y3="3.252328"
                              z3="-0.718453"/>
                        <atom elementType="N"
                              id="a10"
                              x3="2.444906"
                              y3="1.198984"
                              z3="-0.291165"/>
                        <atom elementType="H"
                              id="a11"
                              x3="2.837405"
                              y3="1.492468"
                              z3="-1.173895"/>
                        <atom elementType="N"
                              id="a12"
                              x3="-2.429701"
                              y3="1.251289"
                              z3="-0.346176"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-2.989181"
                              y3="1.255157"
                              z3="-1.185752"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.045878"
                              y3="-3.03643"
                              z3="-0.4508"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.714615"
                              y3="-3.876406"
                              z3="0.140483"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.890365"
                              y3="-3.541862"
                              z3="-1.268732"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.867276"
                              y3="-4.511492"
                              z3="-1.271155"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.018345"
                              y3="1.831883"
                              z3="0.813478"/>
                        <atom elementType="O"
                              id="a19"
                              x3="3.989468"
                              y3="2.520554"
                              z3="0.659622"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.047523"
                              y3="1.854329"
                              z3="0.747778"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-4.112998"
                              y3="2.388778"
                              z3="0.600638"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.366926"
                              y3="1.573491"
                              z3="2.146258"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.273139"
                              y3="0.504978"
                              z3="2.3458"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.975151"
                              y3="2.033467"
                              z3="2.91821"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.367568"
                              y3="2.011645"
                              z3="2.174426"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-2.318335"
                              y3="1.776403"
                              z3="2.063277"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-2.040767"
                              y3="0.749562"
                              z3="2.306362"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.409516"
                              y3="2.379494"
                              z3="2.033834"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.97183"
                              y3="2.167124"
                              z3="2.836494"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.445836"
                              y3="-3.453419"
                              z3="0.639932"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a9" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a12" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a14" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a10 a18" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a30" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a18 a22" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a26" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a22 a25" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                     </bondArray>
                     <formula concise="C11H10I3N2O4">
                        <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">604.8421100000003</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.787029572355</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790033562233</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.789984663669</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790458682455</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790534926020</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790670102206</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790720195739</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790744441628</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790763688636</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790767574322</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790771823311</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790774819281</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790776769995</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790777558639</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790778052681</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C I I I N H N H C O O H C O C O C H H H C H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="30">-0.224815 -0.278420 -0.218171 -0.262727 -0.154497 -0.254134 0.601260 0.505659 0.553299 0.288320 -0.004196 0.295988 -0.003967 -0.250046 0.446512 0.466023 -0.029464 -0.379705 0.120120 -0.376556 0.118100 0.022849 0.020210 0.039939 0.022350 0.020323 0.019993 0.017077 0.039758 -0.161081</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C I I I N H N H C O O H C O C O C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="30">5.8353 6.3185 5.8800 6.1704 5.9853 6.1310 24.7921 24.7924 24.7290 7.2805 0.7960 7.2349 0.8086 5.4954 8.2025 8.1719 0.7412 5.7469 8.3119 5.7358 8.3160 6.1819 0.9148 0.8612 0.9148 6.2024 0.9118 0.9093 0.8611 0.7672</array>
                     <array dataType="xsd:double" dictRef="o:za" size="30">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 25.0000 25.0000 25.0000 7.0000 1.0000 7.0000 1.0000 6.0000 8.0000 8.0000 1.0000 6.0000 8.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="30">0.1647 -0.3185 0.1200 -0.1704 0.0147 -0.1310 0.2079 0.2076 0.2710 -0.2805 0.2040 -0.2349 0.1914 0.5046 -0.2025 -0.1719 0.2588 0.2531 -0.3119 0.2642 -0.3160 -0.1819 0.0852 0.1388 0.0852 -0.2024 0.0882 0.0907 0.1389 0.2328</array>
                     <array dataType="xsd:double" dictRef="o:va" size="30">3.5286 4.1992 3.5376 4.1138 3.4798 4.0874 1.5077 1.3581 1.4316 2.9944 1.0026 3.0266 1.0102 4.0135 2.3519 2.3676 1.0009 4.1714 2.1845 4.1593 2.1822 3.8329 1.0015 1.0215 1.0042 3.8269 1.0007 1.0076 1.0229 1.1105</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="30">3.5286 4.1992 3.5376 4.1138 3.4798 4.0874 1.5077 1.3581 1.4316 2.9944 1.0026 3.0266 1.0102 4.0135 2.3519 2.3676 1.0009 4.1714 2.1845 4.1593 2.1822 3.8329 1.0015 1.0215 1.0042 3.8269 1.0007 1.0076 1.0229 1.1105</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="30">0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 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="35">1.2256 1.3639 -0.1198 1.0939 1.1934 0.1059 0.1149 1.5185 1.3624 -0.1142 1.1365 1.2111 1.3321 1.2446 1.0975 1.2566 0.2144 0.9323 1.0395 0.9396 1.0421 1.4039 1.3673 0.8494 0.9329 2.1149 0.9617 2.1100 0.9577 0.9634 0.9881 0.9564 0.9596 0.9632 0.9870</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="35">0 1 0 5 0 8 0 9 1 2 1 3 1 5 1 8 2 3 2 8 2 11 3 4 3 7 4 5 4 13 5 6 6 29 9 10 9 17 11 12 11 19 13 14 13 15 14 29 15 16 17 18 17 21 19 20 19 25 21 22 21 23 21 24 25 26 25 27 25 28</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C I I I N H N H C O O H C O C O C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="30">0.164749 -0.318506 0.119950 -0.170360 0.014711 -0.131025 0.207917 0.207640 0.271040 -0.280509 0.203975 -0.234852 0.191395 0.504564 -0.202492 -0.171897 0.258807 0.253064 -0.311887 0.264248 -0.316029 -0.181889 0.085184 0.138830 0.085187 -0.202359 0.088160 0.090655 0.138924 0.232805</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="817"
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         <module dictRef="cc:finalization" id="finalization">
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                        y3="-1.584887"
                        z3="-0.296415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19949"
                        y3="-0.879585"
                        z3="-0.229446"/>
                  <atom elementType="I"
                        id="a7"
                        x3="3.075028"
                        y3="-1.799469"
                        z3="-0.051186"/>
                  <atom elementType="I"
                        id="a8"
                        x3="-3.096004"
                        y3="-1.766165"
                        z3="0.042386"/>
                  <atom elementType="I"
                        id="a9"
                        x3="0.03083"
                        y3="3.251869"
                        z3="-0.719202"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.445022"
                        y3="1.198403"
                        z3="-0.29089"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.837827"
                        y3="1.49153"
                        z3="-1.173606"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.429628"
                        y3="1.251075"
                        z3="-0.345854"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.989065"
                        y3="1.255182"
                        z3="-1.185461"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.045966"
                        y3="-3.036757"
                        z3="-0.451225"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.715068"
                        y3="-3.877022"
                        z3="0.138814"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.890964"
                        y3="-3.541641"
                        z3="-1.268989"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.867846"
                        y3="-4.511257"
                        z3="-1.272328"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.017988"
                        y3="1.832067"
                        z3="0.813592"/>
                  <atom elementType="O"
                        id="a19"
                        x3="3.98892"
                        y3="2.520983"
                        z3="0.659548"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.047221"
                        y3="1.85446"
                        z3="0.748035"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-4.112506"
                        y3="2.389289"
                        z3="0.600808"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.366252"
                        y3="1.574404"
                        z3="2.146323"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.273696"
                        y3="0.505982"
                        z3="2.346983"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.973604"
                        y3="2.035869"
                        z3="2.918076"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.366333"
                        y3="2.011318"
                        z3="2.173758"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.31786"
                        y3="1.776659"
                        z3="2.063419"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.041656"
                        y3="0.749612"
                        z3="2.307213"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.408217"
                        y3="2.378481"
                        z3="2.033369"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.970637"
                        y3="2.168766"
                        z3="2.836544"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.446939"
                        y3="-3.454495"
                        z3="0.637829"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
               </bondArray>
               <formula concise="C11H10I3N2O4">
                  <atomArray count="11 10 3 2 4" elementType="C H I N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">604.8421100000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h15-16,19-20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,26,18,20,5,6,4,2,1,3,14,7,8,9,10,12,19,21,15,16/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1,18.1/rA:30C3C3C3C3C3C3IIINHNHC3OOHC3O1C3O1CHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s6;s4;s2;s1;s10;s3;s12;s5;s14;s14;s16;s10;s18;s12;s20;s18;s22;s22;s22;s20;s26;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1728.76594360</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2470.53183873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4199.29778232</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7587.16093252</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3387.86315019</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2900.86255367</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1172.09661007</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.47493468</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">98.000017246224</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">98.000017246224</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">196.000034492447</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-123.737422415727</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="817"
                            units="nonsi:electronvolt">-530.9809 -530.9605 -525.5455 -525.3931 -396.6572 -396.5247 -290.3500 -286.3355 -286.1413 -285.8525 -285.7997 -285.7832 -285.7676 -285.7166 -285.6542 -282.8344 -282.7025 -193.9648 -193.3550 -193.0176 -140.2959 -139.9028 -139.8752 -139.7101 -139.3631 -139.2882 -139.2462 -138.9704 -138.8992 -59.8263 -59.7224 -59.6995 -59.3753 -59.3694 -59.2377 -59.1242 -59.0971 -58.8975 -58.7952 -58.7439 -58.7437 -58.7418 -58.4121 -58.4116 -40.7026 -38.2642 -34.8993 -34.7557 -33.0389 -32.3293 -31.3340 -29.3284 -28.7253 -27.8171 -26.6542 -26.5355 -26.4267 -26.2980 -25.9692 -25.4627 -24.1154 -23.7604 -23.2145 -22.1768 -21.9957 -21.9054 -21.1687 -20.9314 -20.0215 -19.8280 -19.4538 -19.1853 -18.9001 -18.4737 -18.3349 -18.2580 -18.0926 -17.9446 -17.0783 -16.9665 -16.6289 -16.5573 -16.3751 -16.2843 -15.9311 -15.8135 -15.4937 -15.2901 -14.3648 -13.8034 -13.7591 -13.5034 -13.2037 -13.0739 -12.9308 -12.6455 -12.5616 -12.4449 -5.3173 -3.7008 -3.4379 -2.7542 -2.3635 -1.9673 -1.3848 -0.8446 -0.5836 -0.3094 -0.1706 0.4143 0.5536 0.6237 0.9668 1.0143 1.1824 1.6075 1.6880 1.9235 2.0655 2.2953 2.4010 2.4856 2.6593 2.8034 2.8407 2.9513 2.9749 3.1397 3.2595 3.3632 3.5216 3.6525 3.8179 3.8459 3.9652 4.0786 4.1775 4.6382 4.7786 4.8359 4.9525 5.0671 5.1949 5.2434 5.4096 5.4711 5.6122 5.8125 5.8497 5.9175 5.9734 6.3176 6.5758 6.6230 6.6381 6.8579 6.9037 7.0742 7.1521 7.4469 7.6946 7.8430 8.1697 8.2770 8.4795 8.7067 8.8659 9.0323 9.1071 9.3316 9.5135 9.6887 9.8226 9.9586 10.0098 10.1348 10.2574 10.4295 10.5016 10.6233 10.8200 10.8484 10.8942 11.1365 11.2049 11.3020 11.4965 11.9024 11.9464 11.9542 12.0735 12.1506 12.4521 12.6527 12.7370 12.9449 13.0426 13.2999 13.3513 13.4184 13.5269 13.7835 14.0098 14.1607 14.3123 14.6142 14.7410 14.9442 14.9818 15.1110 15.2362 15.4658 15.6105 15.6393 15.8297 15.8662 16.1751 16.2352 16.3016 16.4479 16.6913 16.8398 17.2994 17.3244 17.4767 17.6021 17.6801 17.7357 18.0578 18.2735 18.4296 18.4499 18.6432 18.7956 18.9259 19.1835 19.2932 19.4768 19.6168 19.6802 19.7727 20.0852 20.3535 20.4286 20.5221 20.6358 20.8251 21.1223 21.1857 21.3519 21.5976 21.7424 21.9426 22.1521 22.4170 22.5733 22.6002 22.8317 23.0134 23.1689 23.4899 23.8630 23.9684 24.1257 24.2897 24.4342 24.5413 24.8069 24.8732 24.8981 25.0328 25.1510 25.1821 25.3005 25.4184 25.5475 25.7334 25.8143 26.0185 26.3395 26.5354 26.7284 26.9993 27.1936 27.3349 27.4717 27.6234 27.8053 28.0425 28.1953 28.2999 28.4253 28.6072 28.7645 29.0685 29.3864 29.6911 30.0155 30.2949 30.6997 30.7799 30.9905 31.2681 31.4034 31.5248 31.6939 31.9456 32.0437 32.2457 32.4838 32.7931 33.0299 33.1534 33.2249 33.4610 33.6973 33.8953 34.1167 34.1979 34.4423 34.5865 34.7963 35.2155 35.2405 35.5285 35.5769 35.9653 36.1777 36.3399 36.5559 36.6546 37.0025 37.2435 37.4796 37.5154 37.5859 37.9428 37.9861 38.0348 38.4576 38.5061 38.5738 38.7475 38.8359 39.1078 39.1499 39.3290 39.4565 39.6762 39.8376 39.9333 40.0675 40.1625 40.3988 40.5437 40.6717 40.8405 40.8827 41.1104 41.2605 41.4813 41.6293 41.8793 42.1054 42.3383 42.8002 42.8062 43.0371 43.1773 43.4983 43.7266 43.8331 44.0221 44.3019 44.6077 44.6470 45.1322 45.4039 45.7705 45.8430 46.0412 46.4551 46.5530 47.1150 47.3109 47.6340 48.2354 48.8619 49.0757 49.3351 49.7729 50.1247 50.4759 50.8397 51.0593 51.5858 51.6182 51.8743 52.0468 52.4541 52.8305 52.9355 53.6682 53.9638 53.9806 54.4086 54.5910 54.9383 55.3715 55.5787 55.8764 56.0067 56.5395 56.9030 57.2067 57.3126 57.6270 58.0254 58.3579 58.4159 58.6084 59.0916 59.4044 59.7423 60.6139 61.0216 61.1990 61.5782 62.0248 62.4577 62.9690 63.2280 63.4527 63.5990 64.2429 64.3759 64.6928 65.7189 65.9935 66.2338 66.5934 67.3872 67.7384 68.3852 68.8271 69.0880 69.1295 69.5938 69.7144 69.8311 69.9768 70.5619 70.8158 71.0740 71.3018 71.8284 72.0574 72.6747 73.4236 73.4554 73.8877 74.0779 74.3221 74.8467 74.9430 75.1432 75.3239 75.4808 75.8408 75.9155 76.2742 76.2938 76.6418 76.8295 77.1066 77.3238 77.4545 77.7428 77.8079 77.8997 78.2524 78.3644 78.8014 78.8993 79.1951 79.3276 79.6004 79.9913 80.1371 80.5438 80.7857 80.9445 81.1834 81.4703 81.4972 81.5987 81.6282 81.7767 81.9946 82.1316 82.1507 82.2340 82.5332 82.6399 82.7043 82.8843 83.0459 83.2705 83.3824 83.4286 83.5318 83.6651 83.8173 83.9573 84.0156 84.2947 84.5075 84.6088 84.7347 84.7994 85.0729 85.2353 85.3272 85.6793 85.8707 85.9056 86.1481 86.2220 86.4845 86.6597 86.7767 86.9639 87.1448 87.2156 87.3129 87.5824 87.8077 88.0236 88.1123 88.3053 88.4361 88.8556 89.0497 89.1758 89.4868 89.5481 90.0454 90.3398 90.5100 90.6601 90.9672 91.5510 91.6073 91.6459 91.9546 92.1355 92.2663 92.3837 92.4627 92.5570 92.7149 92.7999 93.0962 93.1606 93.5354 93.6918 93.9265 94.0959 94.3123 94.4534 94.6372 94.7132 94.8532 95.0761 95.3229 95.4727 95.6585 95.9965 96.0511 96.4503 96.5766 96.7215 97.0126 97.4050 97.6367 97.9211 98.5924 98.8431 99.2001 99.4697 99.6229 100.0778 100.3856 100.6985 101.1664 101.4082 102.0602 102.2054 102.3584 102.8579 103.0018 103.3291 103.5445 103.8034 104.1931 104.3814 104.8008 104.9442 105.1725 105.6419 106.0225 106.0747 106.2122 106.6851 106.8193 107.0107 107.4494 107.8913 107.9033 108.3076 108.4763 108.8015 109.0634 109.4498 109.5887 109.8895 109.9722 110.5333 110.8108 110.9134 111.4950 111.7049 112.2720 112.6517 112.8266 113.0720 113.3110 113.5353 113.7705 114.2461 114.4693 114.6400 114.9524 115.1715 115.4644 115.6149 116.1476 116.3203 116.6471 117.0710 117.1854 117.6907 118.2072 118.6588 118.8212 118.9466 119.8989 120.4208 120.6648 120.9607 121.9018 122.0640 122.1460 122.5357 122.7738 123.0682 123.2070 124.0001 124.5163 124.7438 125.2070 125.3014 125.6428 125.9640 126.0712 126.5609 127.0743 127.5771 127.8047 127.8943 128.6838 129.1137 129.4470 130.2747 130.6764 130.9994 131.4207 132.0452 132.4289 132.9835 133.1210 133.7179 135.6296 135.9752 136.9217 138.3773 138.5924 138.8289 139.0254 140.0373 140.3300 140.5438 140.5888 140.6958 141.4358 142.0488 142.1999 142.4353 142.5951 142.9778 143.6513 143.9613 144.4057 144.6557 144.9347 145.5035 146.1616 146.1978 146.7008 146.9904 147.5590 148.7389 148.8755 149.2196 149.6800 150.4351 151.4043 151.7761 152.1161 152.5277 152.6204 152.8511 153.7367 154.3259 154.4633 155.0497 155.9344 156.1447 156.5573 156.7534 157.5871 158.0062 158.1148 159.5475 162.4459 162.5751 163.1300 163.5062 165.6654 170.1089 170.1803 170.4501 171.1819 171.7368 173.1100 173.8898 174.0423 174.5310 174.6784 175.6925 176.0979 176.2302 177.3220 177.6380 180.2369 180.3389 180.6123 180.8583 182.1103 183.1996 185.5600 185.8366 185.9728 186.0846 187.0774 189.1969 191.1241 193.6513 193.7515 193.8691 194.0182 198.0853 199.4217 201.8197 203.3054 605.2235 617.9548 619.2766 622.6638 625.3801 633.4143 636.1840 636.7997 638.2585 642.7150 642.8669 898.1626 900.4484 942.6250 943.1787 944.1339 947.0656 947.9189 948.0415 953.4823 954.5145 956.9483 1167.2590 1167.4139 1168.0821 1193.3412 1194.0384 1194.8373 1195.1055 3250.1956 3250.6902 3251.1106</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C I I I N H N H C O O H C O C O C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="30">0.170779 -0.334650 0.120362 -0.174166 0.095709 -0.178191 0.198707 0.205346 0.269492 -0.281585 0.198705 -0.247887 0.193554 0.443119 -0.165556 -0.147346 0.258136 0.251673 -0.302595 0.259068 -0.307394 -0.185486 0.083116 0.137122 0.085401 -0.197757 0.085066 0.089426 0.136674 0.241156</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C I I I N H N H C O O H C O C O C H H H C H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="30">-0.224064 -0.290966 -0.219126 -0.284438 -0.161996 -0.284272 0.569224 0.515389 0.557419 0.298172 -0.008376 0.305605 -0.007709 -0.273664 0.483512 0.502917 -0.032048 -0.400104 0.136258 -0.399257 0.133082 0.025648 0.017765 0.038431 0.021470 0.024222 0.018181 0.017717 0.038133 -0.117122</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">C C C C C C I I I N H N H C O O H C O C O C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="30">5.8292 6.3346 5.8796 6.1742 5.9043 6.1782 24.8013 24.7947 24.7305 7.2816 0.8013 7.2479 0.8064 5.5569 8.1656 8.1473 0.7419 5.7483 8.3026 5.7409 8.3074 6.1855 0.9169 0.8629 0.9146 6.1978 0.9149 0.9106 0.8633 0.7588</array>
                     <array dataType="xsd:double" dictRef="o:za" size="30">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 25.0000 25.0000 25.0000 7.0000 1.0000 7.0000 1.0000 6.0000 8.0000 8.0000 1.0000 6.0000 8.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="30">0.1708 -0.3346 0.1204 -0.1742 0.0957 -0.1782 0.1987 0.2053 0.2695 -0.2816 0.1987 -0.2479 0.1936 0.4431 -0.1656 -0.1473 0.2581 0.2517 -0.3026 0.2591 -0.3074 -0.1855 0.0831 0.1371 0.0854 -0.1978 0.0851 0.0894 0.1367 0.2412</array>
                     <array dataType="xsd:double" dictRef="o:va" size="30">3.4901 4.2355 3.5122 4.1539 3.3860 4.1890 1.4580 1.3670 1.4353 3.0014 1.0073 3.0169 1.0091 4.0890 2.3855 2.4043 1.0002 4.1822 2.1931 4.1767 2.1907 3.8377 1.0020 1.0225 1.0029 3.8298 1.0015 1.0067 1.0235 1.0792</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="30">3.4901 4.2355 3.5122 4.1539 3.3860 4.1890 1.4580 1.3670 1.4353 3.0014 1.0073 3.0169 1.0091 4.0890 2.3855 2.4043 1.0002 4.1822 2.1931 4.1767 2.1907 3.8377 1.0020 1.0225 1.0029 3.8298 1.0015 1.0067 1.0235 1.0792</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="30">-0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -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="36">1.2418 1.3440 -0.1331 1.1072 1.1939 0.1185 0.1317 1.5524 1.3493 -0.1246 1.1411 1.2543 0.1046 1.3260 1.2800 1.0362 1.3391 0.1489 0.9353 1.0435 0.9378 1.0460 1.4086 1.4174 0.8838 0.9324 2.1246 0.9639 2.1211 0.9610 0.9642 0.9890 0.9566 0.9600 0.9622 0.9883</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="36">0 1 0 5 0 8 0 9 1 2 1 3 1 5 1 8 2 3 2 8 2 11 3 4 3 5 3 7 4 5 4 13 5 6 6 29 9 10 9 17 11 12 11 19 13 14 13 15 14 29 15 16 17 18 17 21 19 20 19 25 21 22 21 23 21 24 25 26 25 27 25 28</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.021136544</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1728.790778182929</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-1.42740 1.89769 0.47029 25.06794 -29.33042 -4.26248 48.12590 -48.38545 -0.25954</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.29619</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.92006</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">614.91</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1728.79077818</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.20445441</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01939507</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">-1728.56409616</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02222761</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.20445441</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.22668202</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1728.56409616</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1728.56315195</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1728.56315195</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07487021</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1728.63802216</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.15275602</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
