<?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">6.0.1</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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">6s5p4d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="33">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="33">1 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="2.76196"
                        y3="0.379327"
                        z3="-0.022514"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.234579"
                        y3="0.630109"
                        z3="-2.503146"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.642714"
                        y3="5.133759"
                        z3="0.287939"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.097356"
                        y3="-1.417325"
                        z3="1.412204"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.926511"
                        y3="-2.851803"
                        z3="0.191537"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.702344"
                        y3="-3.824122"
                        z3="-0.688112"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.877202"
                        y3="-4.675123"
                        z3="1.308567"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.469512"
                        y3="-0.893387"
                        z3="0.140819"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.621515"
                        y3="-1.402361"
                        z3="-0.817239"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.862575"
                        y3="-1.380577"
                        z3="0.062981"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.88267"
                        y3="-1.472506"
                        z3="-0.175468"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.304713"
                        y3="-1.65557"
                        z3="1.4597"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.563554"
                        y3="0.625831"
                        z3="0.157191"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.86432"
                        y3="1.374253"
                        z3="-0.980921"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.328815"
                        y3="1.315773"
                        z3="1.342299"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.887971"
                        y3="2.757344"
                        z3="-0.941758"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.350973"
                        y3="2.694227"
                        z3="1.400335"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.022548"
                        y3="-3.346796"
                        z3="1.414227"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.622084"
                        y3="3.419911"
                        z3="0.248814"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.680686"
                        y3="-4.92997"
                        z3="-0.014409"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.724918"
                        y3="-0.783336"
                        z3="-1.702637"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.404483"
                        y3="-2.426904"
                        z3="-1.129696"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.619685"
                        y3="-2.101269"
                        z3="-0.237448"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.083242"
                        y3="-1.378598"
                        z3="-1.242676"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.623305"
                        y3="-0.919879"
                        z3="0.403855"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.459983"
                        y3="-2.703358"
                        z3="1.744036"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.759458"
                        y3="-1.018601"
                        z3="2.222599"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.116397"
                        y3="0.75292"
                        z3="2.237293"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.110126"
                        y3="3.319224"
                        z3="-1.834781"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.152381"
                        y3="3.20438"
                        z3="2.328286"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.182163"
                        y3="-2.782742"
                        z3="2.311878"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.529358"
                        y3="-5.900266"
                        z3="-0.443479"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.914208"
                        y3="-5.349406"
                        z3="2.062004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C13H13BrCl2N3O">
                  <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.9685999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.762,.3793,-.0225;-1.2346,.6301,-2.5031;-.6427,5.1338,.2879;-.0974,-1.4173,1.4122;-1.9265,-2.8518,.1915;-1.7023,-3.8241,-.6881;-1.8772,-4.6751,1.3086;-.4695,-.8934,.1408;.6215,-1.4024,-.8172;1.8626,-1.3806,.063;-1.8827,-1.4725,-.1755;1.3047,-1.6556,1.4597;-.5636,.6258,.1572;-.8643,1.3743,-.9809;-.3288,1.3158,1.3423;-.888,2.7573,-.9418;-.351,2.6942,1.4003;-2.0225,-3.3468,1.4142;-.6221,3.4199,.2488;-1.6807,-4.93,-.0144;.7249,-.7833,-1.7026;.4045,-2.4269,-1.1297;2.6197,-2.1013,-.2374;-2.0832,-1.3786,-1.2427;-2.6233,-.9199,.4039;1.46,-2.7034,1.744;1.7595,-1.0186,2.2226;-.1164,.7529,2.2373;-1.1101,3.3192,-1.8348;-.1524,3.2044,2.3283;-2.1822,-2.7827,2.3119;-1.5294,-5.9003,-.4435;-1.9142,-5.3494,2.062;</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>
                     <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">1136</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">RBromuconazol_protonate_6</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">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">841</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2379.4210973847 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">50</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</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">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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>
               <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>
                     <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">1136</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">RBromuconazol_protonate_6</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">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">841</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2352.4183962618 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</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">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="2.76195976"
                                 y3="0.37932665"
                                 z3="-0.02251419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">35</scalar>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.23457925"
                                 y3="0.63010927"
                                 z3="-2.5031462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.64271368"
                                 y3="5.13375896"
                                 z3="0.28793928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.09735576"
                                 y3="-1.41732509"
                                 z3="1.41220361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.92651095"
                                 y3="-2.85180343"
                                 z3="0.19153653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.70234404"
                                 y3="-3.82412205"
                                 z3="-0.68811162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.87720222"
                                 y3="-4.67512309"
                                 z3="1.30856673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.46951241"
                                 y3="-0.89338724"
                                 z3="0.14081857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.62151493"
                                 y3="-1.40236073"
                                 z3="-0.81723879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.86257499"
                                 y3="-1.380577"
                                 z3="0.06298062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.88266998"
                                 y3="-1.47250567"
                                 z3="-0.17546793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.30471345"
                                 y3="-1.65557046"
                                 z3="1.45969957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.56355366"
                                 y3="0.62583098"
                                 z3="0.15719124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.86431961"
                                 y3="1.37425343"
                                 z3="-0.98092124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.32881539"
                                 y3="1.31577347"
                                 z3="1.34229869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.88797126"
                                 y3="2.75734359"
                                 z3="-0.94175762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.35097293"
                                 y3="2.69422685"
                                 z3="1.40033494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.02254769"
                                 y3="-3.34679633"
                                 z3="1.41422682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.62208397"
                                 y3="3.4199109"
                                 z3="0.2488136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.68068551"
                                 y3="-4.92996986"
                                 z3="-0.01440925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.72491771"
                                 y3="-0.78333626"
                                 z3="-1.70263677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.4044831"
                                 y3="-2.42690437"
                                 z3="-1.12969615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.61968482"
                                 y3="-2.10126903"
                                 z3="-0.23744786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.08324163"
                                 y3="-1.37859755"
                                 z3="-1.24267619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.62330546"
                                 y3="-0.91987933"
                                 z3="0.40385532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.45998291"
                                 y3="-2.70335813"
                                 z3="1.74403622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.75945848"
                                 y3="-1.0186008"
                                 z3="2.22259854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.11639654"
                                 y3="0.75291959"
                                 z3="2.23729277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.11012582"
                                 y3="3.31922436"
                                 z3="-1.83478074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.15238138"
                                 y3="3.2043798"
                                 z3="2.32828585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.18216317"
                                 y3="-2.78274234"
                                 z3="2.31187806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.52935843"
                                 y3="-5.90026641"
                                 z3="-0.44347877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.91420789"
                                 y3="-5.34940582"
                                 z3="2.06200392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H13BrCl2N3O">
                           <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.9685999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.762,.3793,-.0225;-1.2346,.6301,-2.5031;-.6427,5.1338,.2879;-.0974,-1.4173,1.4122;-1.9265,-2.8518,.1915;-1.7023,-3.8241,-.6881;-1.8772,-4.6751,1.3086;-.4695,-.8934,.1408;.6215,-1.4024,-.8172;1.8626,-1.3806,.063;-1.8827,-1.4725,-.1755;1.3047,-1.6556,1.4597;-.5636,.6258,.1572;-.8643,1.3743,-.9809;-.3288,1.3158,1.3423;-.888,2.7573,-.9418;-.351,2.6942,1.4003;-2.0225,-3.3468,1.4142;-.6221,3.4199,.2488;-1.6807,-4.93,-.0144;.7249,-.7833,-1.7026;.4045,-2.4269,-1.1297;2.6197,-2.1013,-.2374;-2.0832,-1.3786,-1.2427;-2.6233,-.9199,.4039;1.46,-2.7034,1.744;1.7595,-1.0186,2.2226;-.1164,.7529,2.2373;-1.1101,3.3192,-1.8348;-.1524,3.2044,2.3283;-2.1822,-2.7827,2.3119;-1.5294,-5.9003,-.4435;-1.9142,-5.3494,2.062;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="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">964</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 12</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="Br"
                              id="a1"
                              x3="2.967738"
                              y3="0.202884"
                              z3="-0.11225"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-1.165002"
                              y3="0.720946"
                              z3="-2.566484"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.777625"
                              y3="5.163542"
                              z3="0.329484"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-0.040659"
                              y3="-1.338775"
                              z3="1.405669"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.911286"
                              y3="-2.867613"
                              z3="0.217695"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-1.75719"
                              y3="-3.836412"
                              z3="-0.701289"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.912901"
                              y3="-4.695801"
                              z3="1.295799"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.425316"
                              y3="-0.868384"
                              z3="0.122046"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.669706"
                              y3="-1.422957"
                              z3="-0.813296"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.919177"
                              y3="-1.443622"
                              z3="0.058833"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.844188"
                              y3="-1.46588"
                              z3="-0.135116"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.359362"
                              y3="-1.623942"
                              z3="1.466388"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.547791"
                              y3="0.657475"
                              z3="0.122666"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.848993"
                              y3="1.42319"
                              z3="-1.008526"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.372285"
                              y3="1.338557"
                              z3="1.32245"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.915239"
                              y3="2.804466"
                              z3="-0.945442"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-0.440406"
                              y3="2.714897"
                              z3="1.404683"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-1.995776"
                              y3="-3.371158"
                              z3="1.431299"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.701562"
                              y3="3.44977"
                              z3="0.260642"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.760905"
                              y3="-4.947451"
                              z3="-0.037439"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.796674"
                              y3="-0.842094"
                              z3="-1.717781"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.419914"
                              y3="-2.4462"
                              z3="-1.102149"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.614859"
                              y3="-2.230195"
                              z3="-0.210418"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-2.098309"
                              y3="-1.373771"
                              z3="-1.184487"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.567491"
                              y3="-0.922953"
                              z3="0.47001"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.47385"
                              y3="-2.659826"
                              z3="1.797649"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.839567"
                              y3="-0.971495"
                              z3="2.194548"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.163849"
                              y3="0.767806"
                              z3="2.215722"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.135155"
                              y3="3.376859"
                              z3="-1.835384"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.28388"
                              y3="3.216858"
                              z3="2.349009"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.111365"
                              y3="-2.815427"
                              z3="2.345602"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.666596"
                              y3="-5.926007"
                              z3="-0.477121"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-1.962808"
                              y3="-5.37413"
                              z3="2.039265"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
                        <bond atomRefs2="a12 a26" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a28" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a29" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">364.9685999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.9677,.2029,-.1123;-1.165,.7209,-2.5665;-.7776,5.1635,.3295;-.0407,-1.3388,1.4057;-1.9113,-2.8676,.2177;-1.7572,-3.8364,-.7013;-1.9129,-4.6958,1.2958;-.4253,-.8684,.122;.6697,-1.423,-.8133;1.9192,-1.4436,.0588;-1.8442,-1.4659,-.1351;1.3594,-1.6239,1.4664;-.5478,.6575,.1227;-.849,1.4232,-1.0085;-.3723,1.3386,1.3224;-.9152,2.8045,-.9454;-.4404,2.7149,1.4047;-1.9958,-3.3712,1.4313;-.7016,3.4498,.2606;-1.7609,-4.9475,-.0374;.7967,-.8421,-1.7178;.4199,-2.4462,-1.1021;2.6149,-2.2302,-.2104;-2.0983,-1.3738,-1.1845;-2.5675,-.923,.47;1.4739,-2.6598,1.7976;1.8396,-.9715,2.1945;-.1638,.7678,2.2157;-1.1352,3.3769,-1.8354;-.2839,3.2169,2.349;-2.1114,-2.8154,2.3456;-1.6666,-5.926,-.4771;-1.9628,-5.3741,2.0393;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Br"
                              id="a1"
                              x3="2.950156"
                              y3="0.203861"
                              z3="-0.093046"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-1.21652"
                              y3="0.629208"
                              z3="-2.522188"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.783581"
                              y3="5.177161"
                              z3="0.208726"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-0.033505"
                              y3="-1.310197"
                              z3="1.46904"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.9049"
                              y3="-2.871731"
                              z3="0.220604"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-1.823747"
                              y3="-3.787928"
                              z3="-0.769144"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.903807"
                              y3="-4.756855"
                              z3="1.184665"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.42162"
                              y3="-0.860593"
                              z3="0.180687"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.661485"
                              y3="-1.435881"
                              z3="-0.747838"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.914769"
                              y3="-1.4315"
                              z3="0.116469"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.84014"
                              y3="-1.44365"
                              z3="-0.053455"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.368107"
                              y3="-1.592282"
                              z3="1.531651"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.541043"
                              y3="0.665844"
                              z3="0.145272"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.866563"
                              y3="1.394266"
                              z3="-1.000158"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.328409"
                              y3="1.387507"
                              z3="1.315083"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.940832"
                              y3="2.776454"
                              z3="-0.984043"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-0.401018"
                              y3="2.766733"
                              z3="1.353724"/>
                        <atom elementType="C"
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                              y3="3.316556"
                              z3="-1.887763"/>
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                              x3="-0.218875"
                              y3="3.301864"
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                              x3="-1.994381"
                              y3="-2.940541"
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                              y3="-5.891784"
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                              id="a33"
                              x3="-1.936569"
                              y3="-5.475289"
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                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
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                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
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                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
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                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
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                        <scalar units="unit:dalton">364.9685999999998</scalar>
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                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
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                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
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                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a12 a26" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a28" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a29" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">364.9685999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.9074,.2467,-.0766;-1.2112,.5643,-2.5173;-.7835,5.1755,.1118;-.0426,-1.2875,1.5219;-1.8921,-2.8702,.2284;-1.9665,-3.7258,-.8197;-1.8705,-4.8161,1.0722;-.4238,-.8625,.223;.658,-1.4611,-.6857;1.9108,-1.4003,.1774;-1.8383,-1.421,.0335;1.3645,-1.5421,1.597;-.5346,.6636,.1478;-.8606,1.3676,-1.0121;-.3133,1.4118,1.2991;-.9375,2.7495,-1.0306;-.3836,2.7918,1.3063;-1.8278,-3.5154,1.368;-.6919,3.4569,.1325;-1.9551,-4.9071,-.2873;.7701,-.9503,-1.6344;.4284,-2.5081,-.8989;2.6164,-2.1871,-.0683;-2.2297,-1.2246,-.9605;-2.4979,-.9739,.7755;1.5032,-2.5597,1.9695;1.8245,-.8471,2.2975;-.0665,.8942,2.2149;-1.188,3.266,-1.9456;-.1971,3.3482,2.2136;-1.7521,-3.0717,2.3461;-2.0079,-5.8351,-.8317;-1.8568,-5.5763,1.7348;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Br"
                              id="a1"
                              x3="2.922972"
                              y3="0.241466"
                              z3="-0.094362"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-1.181769"
                              y3="0.570527"
                              z3="-2.521276"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.784678"
                              y3="5.174598"
                              z3="0.125923"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-0.032056"
                              y3="-1.293387"
                              z3="1.515505"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.896468"
                              y3="-2.871359"
                              z3="0.231881"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-1.956263"
                              y3="-3.734062"
                              z3="-0.807971"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.879953"
                              y3="-4.81056"
                              z3="1.091142"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.422399"
                              y3="-0.862581"
                              z3="0.219231"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.658308"
                              y3="-1.454977"
                              z3="-0.697114"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.916637"
                              y3="-1.403705"
                              z3="0.16032"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.840296"
                              y3="-1.426264"
                              z3="0.023926"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.376034"
                              y3="-1.544399"
                              z3="1.58172"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.534407"
                              y3="0.663716"
                              z3="0.150499"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.849691"
                              y3="1.37011"
                              z3="-1.010754"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.330869"
                              y3="1.407685"
                              z3="1.307973"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.926213"
                              y3="2.752068"
                              z3="-1.025233"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-0.402996"
                              y3="2.78733"
                              z3="1.318835"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-1.843969"
                              y3="-3.507551"
                              z3="1.378237"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.695578"
                              y3="3.456617"
                              z3="0.143115"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-1.948892"
                              y3="-4.911495"
                              z3="-0.268571"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.76671"
                              y3="-0.936379"
                              z3="-1.642225"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.425921"
                              y3="-2.499898"
                              z3="-0.917406"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.617392"
                              y3="-2.193116"
                              z3="-0.08904"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-2.218372"
                              y3="-1.238538"
                              z3="-0.976279"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.50523"
                              y3="-0.966692"
                              z3="0.753126"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.51787"
                              y3="-2.561989"
                              z3="1.953544"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.840256"
                              y3="-0.849471"
                              z3="2.279752"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.098137"
                              y3="0.887058"
                              z3="2.22549"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.165332"
                              y3="3.2718"
                              z3="-1.941687"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.228874"
                              y3="3.340773"
                              z3="2.230577"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-1.780612"
                              y3="-3.055816"
                              z3="2.353513"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.993164"
                              y3="-5.842434"
                              z3="-0.80873"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-1.87161"
                              y3="-5.565919"
                              z3="1.758614"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a12 a26" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a28" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a29" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">364.9685999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.923,.2415,-.0944;-1.1818,.5705,-2.5213;-.7847,5.1746,.1259;-.0321,-1.2934,1.5155;-1.8965,-2.8714,.2319;-1.9563,-3.7341,-.808;-1.88,-4.8106,1.0911;-.4224,-.8626,.2192;.6583,-1.455,-.6971;1.9166,-1.4037,.1603;-1.8403,-1.4263,.0239;1.376,-1.5444,1.5817;-.5344,.6637,.1505;-.8497,1.3701,-1.0108;-.3309,1.4077,1.308;-.9262,2.7521,-1.0252;-.403,2.7873,1.3188;-1.844,-3.5076,1.3782;-.6956,3.4566,.1431;-1.9489,-4.9115,-.2686;.7667,-.9364,-1.6422;.4259,-2.4999,-.9174;2.6174,-2.1931,-.089;-2.2184,-1.2385,-.9763;-2.5052,-.9667,.7531;1.5179,-2.562,1.9535;1.8403,-.8495,2.2798;-.0981,.8871,2.2255;-1.1653,3.2718,-1.9417;-.2289,3.3408,2.2306;-1.7806,-3.0558,2.3535;-1.9932,-5.8424,-.8087;-1.8716,-5.5659,1.7586;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Br"
                              id="a1"
                              x3="2.918479"
                              y3="0.247049"
                              z3="-0.103586"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-1.165487"
                              y3="0.566335"
                              z3="-2.523584"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.778403"
                              y3="5.173231"
                              z3="0.120898"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-0.031896"
                              y3="-1.293807"
                              z3="1.518711"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.896396"
                              y3="-2.873619"
                              z3="0.234016"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-1.975874"
                              y3="-3.730178"
                              z3="-0.808941"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.877815"
                              y3="-4.816872"
                              z3="1.083027"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.424042"
                              y3="-0.863769"
                              z3="0.222258"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.656374"
                              y3="-1.456764"
                              z3="-0.693576"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.91612"
                              y3="-1.398568"
                              z3="0.161545"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.841542"
                              y3="-1.4277"
                              z3="0.030834"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.378229"
                              y3="-1.532753"
                              z3="1.584695"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.53556"
                              y3="0.662431"
                              z3="0.151934"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.843548"
                              y3="1.367687"
                              z3="-1.011859"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.337331"
                              y3="1.407113"
                              z3="1.309844"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.917909"
                              y3="2.74976"
                              z3="-1.028373"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-0.408227"
                              y3="2.786811"
                              z3="1.318835"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-1.830395"
                              y3="-3.515638"
                              z3="1.376542"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.693226"
                              y3="3.455151"
                              z3="0.14067"/>
                        <atom elementType="C"
                              id="a20"
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                              id="a21"
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                              z3="-1.641541"/>
                        <atom elementType="H"
                              id="a22"
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                              id="a23"
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                              y3="-1.237687"
                              z3="-0.967102"/>
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                              x3="-2.503209"
                              y3="-0.969331"
                              z3="0.763727"/>
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                              x3="1.528201"
                              y3="-2.54629"
                              z3="1.963918"/>
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                              x3="1.838138"
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                              x3="-0.110321"
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                              z3="2.229185"/>
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                              x3="-1.150436"
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                              z3="-1.946983"/>
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                              x3="-0.238441"
                              y3="3.341222"
                              z3="2.230898"/>
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                              id="a31"
                              x3="-1.749555"
                              y3="-3.068544"
                              z3="2.352787"/>
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                              id="a32"
                              x3="-2.02349"
                              y3="-5.838424"
                              z3="-0.820299"/>
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                              id="a33"
                              x3="-1.863416"
                              y3="-5.575708"
                              z3="1.74634"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a12 a26" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
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                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a29" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">364.9685999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
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                  </molecule>
               </module>
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                        <bond atomRefs2="a3 a19" order="S"/>
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                     <formula concise="C13H13BrCl2N3O">
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                     </formula>
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                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
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               </module>
               <module cmlx:templateRef="geometry">
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                              y3="-3.553541"
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                              y3="-0.657456"
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                              id="a28"
                              x3="-0.142611"
                              y3="0.875691"
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                              y3="3.256838"
                              z3="-1.951379"/>
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                              id="a30"
                              x3="-0.249487"
                              y3="3.331646"
                              z3="2.236688"/>
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                              id="a31"
                              x3="-1.608254"
                              y3="-3.123759"
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                              x3="-2.175352"
                              y3="-5.827533"
                              z3="-0.866712"/>
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                              id="a33"
                              x3="-1.827134"
                              y3="-5.618698"
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                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
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                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a28" order="S"/>
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                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
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                        <scalar units="unit:dalton">364.9685999999998</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
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                  </molecule>
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                  <molecule id="molecule">
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                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
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                        <bond atomRefs2="a12 a26" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
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                        <bond atomRefs2="a16 a19" order="S"/>
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                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">364.9685999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="0.226699"
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                              z3="1.041267"/>
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                        <atom elementType="H"
                              id="a28"
                              x3="-0.14658"
                              y3="0.868816"
                              z3="2.246239"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.106701"
                              y3="3.259214"
                              z3="-1.943321"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.249799"
                              y3="3.323521"
                              z3="2.245603"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-1.631012"
                              y3="-3.119619"
                              z3="2.326797"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.159367"
                              y3="-5.832504"
                              z3="-0.86482"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-1.83188"
                              y3="-5.616076"
                              z3="1.690226"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a12 a26" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a28" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a29" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">364.9685999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.9374,.2267,-.2013;-1.1469,.5575,-2.5191;-.74,5.1602,.128;-.0366,-1.3143,1.5258;-1.905,-2.8887,.2259;-2.0691,-3.7258,-.8234;-1.8746,-4.8459,1.0413;-.4317,-.8787,.2321;.65,-1.4789,-.6768;1.9146,-1.3849,.1695;-1.8475,-1.4403,.0375;1.3885,-1.4225,1.6077;-.5358,.6474,.1609;-.8256,1.3553,-1.0064;-.3498,1.3903,1.3221;-.8879,2.7379,-1.0226;-.409,2.7707,1.3307;-1.7827,-3.5516,1.3523;-.6707,3.4416,.1488;-2.0506,-4.9151,-.3108;.7454,-.9903,-1.6389;.428,-2.5334,-.8599;2.6044,-2.1963,-.0346;-2.2198,-1.245,-.9634;-2.5142,-.9844,.7673;1.6186,-2.3707,2.0955;1.7903,-.6111,2.2134;-.1466,.8688,2.2462;-1.1067,3.2592,-1.9433;-.2498,3.3235,2.2456;-1.631,-3.1196,2.3268;-2.1594,-5.8325,-.8648;-1.8319,-5.6161,1.6902;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Br"
                              id="a1"
                              x3="2.93912"
                              y3="0.223199"
                              z3="-0.206093"/>
                        <atom elementType="Cl"
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                              x3="-1.146599"
                              y3="0.557633"
                              z3="-2.518995"/>
                        <atom elementType="Cl"
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                              x3="-0.737957"
                              y3="5.159675"
                              z3="0.128963"/>
                        <atom elementType="O"
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                              x3="-0.036663"
                              y3="-1.315519"
                              z3="1.525363"/>
                        <atom elementType="N"
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                              x3="-1.9064"
                              y3="-2.888793"
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                              x3="-2.064076"
                              y3="-3.726025"
                              z3="-0.824027"/>
                        <atom elementType="N"
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                              x3="-1.875673"
                              y3="-4.846088"
                              z3="1.041309"/>
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                              y3="-0.879522"
                              z3="0.23235"/>
                        <atom elementType="C"
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                              x3="0.648645"
                              y3="-1.47952"
                              z3="-0.677579"/>
                        <atom elementType="C"
                              id="a10"
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                              y3="-1.38606"
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                              y3="-1.440137"
                              z3="0.038825"/>
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                              y3="-1.41946"
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                        <atom elementType="C"
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                              x3="-0.535837"
                              y3="0.646706"
                              z3="0.16113"/>
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                              id="a15"
                              x3="-0.349375"
                              y3="1.389443"
                              z3="1.322361"/>
                        <atom elementType="C"
                              id="a16"
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                              z3="-1.022057"/>
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                              x3="-0.408114"
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                              y3="3.441123"
                              z3="0.149586"/>
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                              z3="-1.639094"/>
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                              y3="-2.533581"
                              z3="-0.862252"/>
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                              x3="-2.514393"
                              y3="-0.985334"
                              z3="0.770264"/>
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                              x3="1.621372"
                              y3="-2.364575"
                              z3="2.099355"/>
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                              x3="1.788797"
                              y3="-0.603979"
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                              x3="-0.146368"
                              y3="0.867924"
                              z3="2.246585"/>
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                              x3="-1.105484"
                              y3="3.259205"
                              z3="-1.942715"/>
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                              x3="-0.248381"
                              y3="3.322335"
                              z3="2.246397"/>
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                              x3="-1.640768"
                              y3="-3.120035"
                              z3="2.328302"/>
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                              id="a32"
                              x3="-2.149493"
                              y3="-5.832747"
                              z3="-0.866397"/>
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                              id="a33"
                              x3="-1.834689"
                              y3="-5.616324"
                              z3="1.69031"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a12 a26" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a28" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a29" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">364.9685999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.9391,.2232,-.2061;-1.1466,.5576,-2.519;-.738,5.1597,.129;-.0367,-1.3155,1.5254;-1.9064,-2.8888,.2261;-2.0641,-3.726,-.824;-1.8757,-4.8461,1.0413;-.4324,-.8795,.2324;.6486,-1.4795,-.6776;1.9138,-1.3861,.1682;-1.8487,-1.4401,.0388;1.3887,-1.4195,1.607;-.5358,.6467,.1611;-.8253,1.3551,-1.0059;-.3494,1.3894,1.3224;-.8871,2.7376,-1.0221;-.4081,2.7699,1.3314;-1.7871,-3.5515,1.3528;-.6696,3.4411,.1496;-2.0451,-4.9152,-.3116;.7439,-.9895,-1.6391;.4264,-2.5336,-.8623;2.6019,-2.1993,-.0347;-2.2228,-1.2435,-.9612;-2.5144,-.9853,.7703;1.6214,-2.3646,2.0994;1.7888,-.604,2.2083;-.1464,.8679,2.2466;-1.1055,3.2592,-1.9427;-.2484,3.3223,2.2464;-1.6408,-3.12,2.3283;-2.1495,-5.8327,-.8664;-1.8347,-5.6163,1.6903;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Br"
                              id="a1"
                              x3="2.940771"
                              y3="0.219972"
                              z3="-0.210859"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-1.146456"
                              y3="0.557329"
                              z3="-2.518908"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.73481"
                              y3="5.159029"
                              z3="0.12956"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-0.037022"
                              y3="-1.317169"
                              z3="1.524735"/>
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                              x3="-1.907603"
                              y3="-2.888936"
                              z3="0.226746"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.058333"
                              y3="-3.725719"
                              z3="-0.824473"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.876161"
                              y3="-4.846583"
                              z3="1.040955"/>
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                              id="a8"
                              x3="-0.433396"
                              y3="-0.880401"
                              z3="0.23221"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.64731"
                              y3="-1.479905"
                              z3="-0.678534"/>
                        <atom elementType="C"
                              id="a10"
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                              z3="0.166995"/>
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                              z3="0.040868"/>
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                              y3="-1.416008"
                              z3="1.60618"/>
                        <atom elementType="C"
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                              x3="-0.53605"
                              y3="0.646031"
                              z3="0.161162"/>
                        <atom elementType="C"
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                              z3="-1.005767"/>
                        <atom elementType="C"
                              id="a15"
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                              z3="1.322588"/>
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                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
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                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
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                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.9408,.22,-.2109;-1.1465,.5573,-2.5189;-.7348,5.159,.1296;-.037,-1.3172,1.5247;-1.9076,-2.8889,.2267;-2.0583,-3.7257,-.8245;-1.8762,-4.8466,1.041;-.4334,-.8804,.2322;.6473,-1.4799,-.6785;1.9131,-1.3869,.167;-1.85,-1.44,.0409;1.3886,-1.416,1.6062;-.5361,.646,.1612;-.8248,1.3548,-1.0058;-.3495,1.3884,1.3226;-.8856,2.7374,-1.0219;-.4073,2.7689,1.3318;-1.792,-3.5519,1.3536;-.6679,3.4404,.15;-2.0398,-4.9151,-.3128;.7423,-.9885,-1.6394;.4255,-2.5337,-.8649;2.5991,-2.202,-.0346;-2.2278,-1.2417,-.9574;-2.5132,-.9861,.7751;1.6242,-2.358,2.103;1.7865,-.5965,2.2035;-.1473,.8668,2.247;-1.1034,3.2591,-1.9426;-.2474,3.321,2.247;-1.6508,-3.1213,2.3303;-2.14,-5.8325,-.8686;-1.8365,-5.6172,1.6896;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Br"
                              id="a1"
                              x3="2.941055"
                              y3="0.219618"
                              z3="-0.211408"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-1.147766"
                              y3="0.556727"
                              z3="-2.518502"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.733378"
                              y3="5.158962"
                              z3="0.128853"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-0.037131"
                              y3="-1.317365"
                              z3="1.524731"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.907646"
                              y3="-2.889019"
                              z3="0.227147"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.056057"
                              y3="-3.725217"
                              z3="-0.824597"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.876926"
                              y3="-4.846954"
                              z3="1.040493"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.433682"
                              y3="-0.880417"
                              z3="0.232131"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.64701"
                              y3="-1.479665"
                              z3="-0.678637"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.912902"
                              y3="-1.386731"
                              z3="0.166922"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.850417"
                              y3="-1.440124"
                              z3="0.041987"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.38847"
                              y3="-1.415453"
                              z3="1.606119"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.536254"
                              y3="0.646031"
                              z3="0.161151"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.825148"
                              y3="1.354581"
                              z3="-1.005822"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.349288"
                              y3="1.388425"
                              z3="1.32251"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.885436"
                              y3="2.737196"
                              z3="-1.022168"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-0.406679"
                              y3="2.768899"
                              z3="1.331455"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-1.793723"
                              y3="-3.552378"
                              z3="1.353984"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.667188"
                              y3="3.44037"
                              z3="0.149535"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-2.037435"
                              y3="-4.914949"
                              z3="-0.313655"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.74196"
                              y3="-0.988077"
                              z3="-1.639394"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.42554"
                              y3="-2.533463"
                              z3="-0.865334"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.598583"
                              y3="-2.202195"
                              z3="-0.034618"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-2.230295"
                              y3="-1.240967"
                              z3="-0.955281"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.511897"
                              y3="-0.986177"
                              z3="0.777829"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.624496"
                              y3="-2.357228"
                              z3="2.10313"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.786137"
                              y3="-0.595678"
                              z3="2.203262"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.14721"
                              y3="0.866798"
                              z3="2.246898"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.103302"
                              y3="3.25881"
                              z3="-1.942922"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.246564"
                              y3="3.321163"
                              z3="2.246555"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-1.65416"
                              y3="-3.122433"
                              z3="2.331192"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.135995"
                              y3="-5.832105"
                              z3="-0.870141"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-1.838306"
                              y3="-5.617828"
                              z3="1.68887"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a12 a26" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a28" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a29" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">364.9685999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.9411,.2196,-.2114;-1.1478,.5567,-2.5185;-.7334,5.159,.1289;-.0371,-1.3174,1.5247;-1.9076,-2.889,.2271;-2.0561,-3.7252,-.8246;-1.8769,-4.847,1.0405;-.4337,-.8804,.2321;.647,-1.4797,-.6786;1.9129,-1.3867,.1669;-1.8504,-1.4401,.042;1.3885,-1.4155,1.6061;-.5363,.646,.1612;-.8251,1.3546,-1.0058;-.3493,1.3884,1.3225;-.8854,2.7372,-1.0222;-.4067,2.7689,1.3315;-1.7937,-3.5524,1.354;-.6672,3.4404,.1495;-2.0374,-4.9149,-.3137;.742,-.9881,-1.6394;.4255,-2.5335,-.8653;2.5986,-2.2022,-.0346;-2.2303,-1.241,-.9553;-2.5119,-.9862,.7778;1.6245,-2.3572,2.1031;1.7861,-.5957,2.2033;-.1472,.8668,2.2469;-1.1033,3.2588,-1.9429;-.2466,3.3212,2.2466;-1.6542,-3.1224,2.3312;-2.136,-5.8321,-.8701;-1.8383,-5.6178,1.6889;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Br"
                              id="a1"
                              x3="2.941116"
                              y3="0.219725"
                              z3="-0.211842"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="-1.148528"
                              y3="0.556392"
                              z3="-2.518281"/>
                        <atom elementType="Cl"
                              id="a3"
                              x3="-0.732478"
                              y3="5.158893"
                              z3="0.128376"/>
                        <atom elementType="O"
                              id="a4"
                              x3="-0.037256"
                              y3="-1.31734"
                              z3="1.524901"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.90761"
                              y3="-2.889209"
                              z3="0.227201"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-2.056209"
                              y3="-3.724911"
                              z3="-0.824848"/>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.876934"
                              y3="-4.847442"
                              z3="1.039693"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.433806"
                              y3="-0.880421"
                              z3="0.232158"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.646989"
                              y3="-1.479717"
                              z3="-0.678315"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.912845"
                              y3="-1.386317"
                              z3="0.16726"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.850576"
                              y3="-1.440346"
                              z3="0.042488"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.388374"
                              y3="-1.414463"
                              z3="1.606485"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.536365"
                              y3="0.64597"
                              z3="0.16118"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-0.82532"
                              y3="1.354393"
                              z3="-1.005881"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-0.349171"
                              y3="1.388405"
                              z3="1.322482"/>
                        <atom elementType="C"
                              id="a16"
                              x3="-0.885301"
                              y3="2.737025"
                              z3="-1.022337"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-0.406281"
                              y3="2.768899"
                              z3="1.331212"/>
                        <atom elementType="C"
                              id="a18"
                              x3="-1.793711"
                              y3="-3.55308"
                              z3="1.353791"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.666734"
                              y3="3.440284"
                              z3="0.149238"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-2.037916"
                              y3="-4.914941"
                              z3="-0.314414"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.741908"
                              y3="-0.988608"
                              z3="-1.63931"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.42577"
                              y3="-2.533659"
                              z3="-0.864493"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.598555"
                              y3="-2.201848"
                              z3="-0.033943"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-2.231276"
                              y3="-1.240833"
                              z3="-0.954403"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.511284"
                              y3="-0.986395"
                              z3="0.779033"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.625014"
                              y3="-2.355819"
                              z3="2.103988"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.785551"
                              y3="-0.59415"
                              z3="2.203222"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-0.147181"
                              y3="0.866783"
                              z3="2.246886"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.103217"
                              y3="3.258581"
                              z3="-1.943116"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-0.24606"
                              y3="3.321317"
                              z3="2.246205"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-1.653704"
                              y3="-3.123542"
                              z3="2.3311"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13676"
                              y3="-5.831884"
                              z3="-0.871179"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-1.838174"
                              y3="-5.618585"
                              z3="1.687741"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a12" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a18" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a20" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a21" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a23" order="S"/>
                        <bond atomRefs2="a11 a24" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a12 a26" order="S"/>
                        <bond atomRefs2="a12 a27" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a28" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a29" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a30" order="S"/>
                        <bond atomRefs2="a18 a31" order="S"/>
                        <bond atomRefs2="a20 a32" order="S"/>
                     </bondArray>
                     <formula concise="C13H13BrCl2N3O">
                        <atomArray count="13 13 1 2 3 1" elementType="C H Br Cl N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">364.9685999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.9411,.2197,-.2118;-1.1485,.5564,-2.5183;-.7325,5.1589,.1284;-.0373,-1.3173,1.5249;-1.9076,-2.8892,.2272;-2.0562,-3.7249,-.8248;-1.8769,-4.8474,1.0397;-.4338,-.8804,.2322;.647,-1.4797,-.6783;1.9128,-1.3863,.1673;-1.8506,-1.4403,.0425;1.3884,-1.4145,1.6065;-.5364,.646,.1612;-.8253,1.3544,-1.0059;-.3492,1.3884,1.3225;-.8853,2.737,-1.0223;-.4063,2.7689,1.3312;-1.7937,-3.5531,1.3538;-.6667,3.4403,.1492;-2.0379,-4.9149,-.3144;.7419,-.9886,-1.6393;.4258,-2.5337,-.8645;2.5986,-2.2018,-.0339;-2.2313,-1.2408,-.9544;-2.5113,-.9864,.779;1.625,-2.3558,2.104;1.7856,-.5941,2.2032;-.1472,.8668,2.2469;-1.1032,3.2586,-1.9431;-.2461,3.3213,2.2462;-1.6537,-3.1235,2.3311;-2.1368,-5.8319,-.8712;-1.8382,-5.6186,1.6877;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.157525621818</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.161140237035</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162092709327</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162302249745</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162492211986</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162592822843</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162621233217</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162660742753</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162690969996</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162717045189</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162734255202</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162745195988</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162748707326</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162751466359</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162752197128</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162752461374</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="33">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="33">0.322225 0.469719 0.457269 0.238754 0.275542 0.138795 0.411312 -0.235761 -0.023968 -0.257757 -0.006919 -0.112393 -0.109016 -0.373382 0.005059 -0.042168 -0.016300 -0.012459 -0.392799 -0.107580 0.021504 0.028041 0.016309 0.031640 0.045806 0.014852 0.019698 0.025612 0.030646 0.029550 0.040391 0.032743 0.035036</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="33">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="33">35.0741 17.0543 17.0180 8.4157 6.8487 7.2691 7.1185 5.5246 6.2449 5.9583 6.1775 6.0652 6.1279 6.0464 6.1265 6.1242 6.1349 5.8449 5.9142 5.8462 0.8666 0.8980 0.8529 0.8318 0.8446 0.9044 0.8802 0.8639 0.8737 0.8658 0.7931 0.8046 0.7861</array>
                     <array dataType="xsd:double" dictRef="o:za" size="33">35.0000 17.0000 17.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="33">-0.0741 -0.0543 -0.0180 -0.4157 0.1513 -0.2691 -0.1185 0.4754 -0.2449 0.0417 -0.1775 -0.0652 -0.1279 -0.0464 -0.1265 -0.1242 -0.1349 0.1551 0.0858 0.1538 0.1334 0.1020 0.1471 0.1682 0.1554 0.0956 0.1198 0.1361 0.1263 0.1342 0.2069 0.1954 0.2139</array>
                     <array dataType="xsd:double" dictRef="o:va" size="33">1.1810 1.2838 1.2879 1.9211 3.4204 2.8727 3.5462 3.5609 3.9526 3.9442 3.7170 3.9404 3.4285 4.0749 3.9294 4.0469 4.0676 3.9459 4.0165 3.8995 1.0401 1.0247 0.9829 1.0378 0.9971 0.9986 1.0053 1.0220 1.0198 1.0121 0.9865 0.9786 0.9890</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="33">1.1810 1.2838 1.2879 1.9211 3.4204 2.8727 3.5462 3.5609 3.9526 3.9442 3.7170 3.9404 3.4285 4.0749 3.9294 4.0469 4.0676 3.9459 4.0165 3.8995 1.0401 1.0247 0.9829 1.0378 0.9971 0.9986 1.0053 1.0220 1.0198 1.0121 0.9865 0.9786 0.9890</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="33">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -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="37">1.0455 0.1306 -0.1105 1.1135 1.0900 0.8535 0.9198 1.0351 0.8324 1.4291 1.6464 1.3242 1.1946 0.9429 0.9308 0.8391 0.8247 0.9475 1.0105 0.9786 0.9505 0.9778 0.9754 0.9991 0.9859 1.0011 1.2924 1.2621 1.4609 1.4870 0.9695 1.3984 0.9463 1.4033 0.9631 0.9382 0.9446</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="37">0 9 1 7 1 12 1 13 2 18 3 7 3 11 4 5 4 10 4 17 5 19 6 17 6 19 6 32 7 8 7 10 7 12 8 9 8 20 8 21 9 11 9 22 10 23 10 24 11 25 11 26 12 13 12 14 13 15 14 16 14 27 15 18 15 28 16 18 16 29 17 30 19 31</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="33">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="33">-0.074130 -0.054278 -0.018018 -0.415681 0.151291 -0.269106 -0.118509 0.475358 -0.244907 0.041684 -0.177478 -0.065213 -0.127868 -0.046426 -0.126496 -0.124206 -0.134897 0.155124 0.085848 0.153766 0.133402 0.101976 0.147074 0.168174 0.155440 0.095551 0.119784 0.136084 0.126293 0.134199 0.206853 0.195367 0.213945</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="105">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="105">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="105"
                            units="nonsi:electronvolt">-13143.5592 -2768.2663 -2767.5752 -1706.0914 -1537.4246 -1537.3476 -1537.3461 -527.4884 -400.5425 -400.1307 -398.5712 -287.6581 -286.8923 -285.6000 -285.1978 -284.6121 -284.6049 -284.5608 -284.2456 -283.3806 -283.3359 -282.9223 -282.9152 -282.7481 -263.5438 -262.8424 -242.1038 -202.3789 -202.1428 -202.1351 -201.6847 -201.4408 -201.4286 -182.9549 -182.6336 -182.6284 -77.1453 -77.0613 -77.0557 -76.7930 -76.7925 -38.9869 -35.7862 -34.6455 -32.0170 -30.9439 -29.8416 -29.1862 -28.9044 -28.5162 -27.3632 -26.4722 -26.3860 -26.1048 -25.6960 -25.1951 -24.3739 -23.0602 -22.9349 -22.4072 -22.2015 -21.7736 -21.5034 -20.9649 -20.4640 -20.3060 -19.9520 -19.2812 -18.9338 -18.6277 -18.5029 -18.0119 -17.8855 -17.4669 -17.3243 -16.9738 -16.8361 -16.4132 -16.3787 -16.1911 -15.7893 -15.6065 -15.4083 -15.3371 -15.2412 -14.6895 -14.1840 -14.1162 -13.6943 -13.4693 -12.7982 -12.7658 -12.0984 -11.5878 -3.3821 -2.4903 -1.5842 -1.4821 -1.3235 -0.9615 -0.2327 -0.1653 -0.0106 0.3650 0.6301</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="99">0.00 0.00 0.00 0.00 0.00 0.00 29.14 36.04 41.04 47.22 69.09 72.64 119.81 149.78 172.82 178.99 181.22 207.85 260.78 274.03 322.33 338.90 357.31 383.10 391.24 411.67 477.29 489.99 527.83 579.31 592.76 635.25 665.26 675.01 707.03 712.52 715.04 749.68 759.22 797.07 841.31 872.99 879.18 897.62 914.52 924.04 932.98 966.79 985.26 988.42 1019.00 1028.11 1047.37 1067.47 1091.05 1101.04 1122.31 1139.48 1152.06 1160.54 1176.08 1180.51 1198.51 1240.72 1255.49 1273.10 1274.94 1280.48 1292.60 1305.91 1308.66 1345.71 1359.04 1391.87 1405.32 1428.14 1437.15 1478.89 1490.56 1492.42 1526.01 1528.34 1616.32 1625.77 1636.67 1676.30 3081.33 3086.09 3126.20 3137.84 3173.64 3204.16 3205.50 3232.30 3243.50 3246.16 3303.40 3313.75 3664.18</array>
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                             dataType="xsd:double"
                             dictRef="cc:displacement"
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C13H13BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9,17H,4-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:2.9413,.2196,-.2111;-1.149,.5566,-2.5182;-.7329,5.159,.1286;-.0373,-1.3173,1.5246;-1.9075,-2.889,.2272;-2.0551,-3.7251,-.8248;-1.8771,-4.847,1.0403;-.4337,-.8803,.2319;.6471,-1.4795,-.6786;1.9129,-1.3866,.1671;-1.8505,-1.4403,.0421;1.3883,-1.4154,1.6062;-.5363,.6461,.1611;-.8255,1.3546,-1.0059;-.349,1.3885,1.3224;-.8856,2.7372,-1.0222;-.4063,2.769,1.3312;-1.7943,-3.5526,1.3541;-.667,3.4404,.1494;-2.037,-4.915,-.3139;.7422,-.9883,-1.6395;.4257,-2.5334,-.8649;2.5986,-2.202,-.0345;-2.2311,-1.2409,-.9549;-2.5112,-.9861,.7786;1.6244,-2.3573,2.103;1.7859,-.5958,2.2037;-.1469,.8668,2.2467;-1.1038,3.2588,-1.9429;-.246,3.3214,2.2462;-1.6551,-3.1227,2.3313;-2.1353,-5.8321,-.8705;-1.8386,-5.618,1.6886;</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">-4237.13653044868261</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2379.42109738473391</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6616.55762855904322</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10576.10337533760503</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3959.54574677856181</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8466.14174016275501</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">4229.00520971407150</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00192275022881</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">94.000007108336</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">94.000007108336</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">188.000014216671</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-184.230104128254</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020995173</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020677520</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020628244</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020679776</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020682192</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020656787</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020661302</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020661871</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020655334</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020639543</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020622547</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020608338</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020605376</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020603771</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020603936</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020603947</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="105">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="105">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="105"
                            units="nonsi:electronvolt">-13143.5800 -2768.2090 -2767.5583 -1706.1166 -1537.4482 -1537.3736 -1537.3710 -527.4331 -400.5342 -400.0960 -398.6465 -287.6508 -286.9566 -285.6046 -285.2373 -284.5839 -284.5353 -284.5283 -284.2414 -283.4262 -283.3744 -282.9568 -282.9146 -282.7663 -263.4805 -262.8236 -242.1349 -202.3166 -202.0798 -202.0720 -201.6662 -201.4221 -201.4100 -182.9849 -182.6648 -182.6612 -77.1771 -77.0916 -77.0874 -76.8253 -76.8250 -38.8793 -35.7277 -34.5206 -32.0353 -30.9058 -29.7880 -29.1575 -28.9799 -28.4720 -27.3156 -26.3985 -26.3879 -26.1256 -25.7346 -25.2111 -24.4111 -23.0589 -22.8996 -22.4124 -22.1275 -21.7341 -21.4480 -20.9148 -20.4929 -20.2890 -19.8219 -19.3864 -18.8696 -18.6490 -18.4903 -17.8418 -17.7812 -17.4465 -17.2824 -16.9659 -16.8259 -16.4768 -16.3603 -16.2015 -15.9057 -15.6023 -15.4578 -15.3535 -15.2621 -14.7614 -14.1417 -14.0726 -13.7012 -13.4587 -12.7883 -12.7630 -12.1406 -11.6580 -3.3727 -2.5308 -1.6164 -1.4818 -1.3010 -0.7423 -0.2780 -0.0390 -0.0119 0.3155 0.5186</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="33">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="33">-0.057869 -0.056560 -0.021185 -0.410733 0.106431 -0.231475 -0.122070 0.477047 -0.247072 0.033787 -0.179065 -0.069367 -0.145558 -0.037382 -0.102523 -0.121339 -0.160179 0.169419 0.094322 0.153838 0.132224 0.092301 0.136783 0.163288 0.164953 0.102121 0.117218 0.139890 0.127927 0.135242 0.211088 0.193782 0.210716</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="33">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="33">0.336542 0.453416 0.451621 0.234937 0.281602 0.139828 0.410183 -0.245505 -0.021611 -0.284857 0.005979 -0.099461 -0.098600 -0.365886 0.009881 -0.043486 -0.016445 -0.025877 -0.388867 -0.105712 0.020269 0.025996 0.012034 0.034819 0.046398 0.015035 0.015357 0.027340 0.032743 0.031900 0.043111 0.036476 0.030842</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="33">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="33">Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="33">35.0579 17.0566 17.0212 8.4107 6.8936 7.2315 7.1221 5.5230 6.2471 5.9662 6.1791 6.0694 6.1456 6.0374 6.1025 6.1213 6.1602 5.8306 5.9057 5.8462 0.8678 0.9077 0.8632 0.8367 0.8350 0.8979 0.8828 0.8601 0.8721 0.8648 0.7889 0.8062 0.7893</array>
                     <array dataType="xsd:double" dictRef="o:za" size="33">35.0000 17.0000 17.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="33">-0.0579 -0.0566 -0.0212 -0.4107 0.1064 -0.2315 -0.1221 0.4770 -0.2471 0.0338 -0.1791 -0.0694 -0.1456 -0.0374 -0.1025 -0.1213 -0.1602 0.1694 0.0943 0.1538 0.1322 0.0923 0.1368 0.1633 0.1650 0.1021 0.1172 0.1399 0.1279 0.1352 0.2111 0.1938 0.2107</array>
                     <array dataType="xsd:double" dictRef="o:va" size="33">1.1977 1.2761 1.2831 1.9322 3.4531 2.8748 3.5407 3.5832 3.9373 3.9679 3.7221 3.9333 3.5073 4.0477 3.9346 4.0458 4.0895 3.9213 4.0108 3.9047 1.0424 1.0241 0.9870 1.0382 0.9964 1.0031 1.0086 1.0186 1.0191 1.0128 0.9891 0.9792 0.9910</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="33">1.1977 1.2761 1.2831 1.9322 3.4531 2.8748 3.5407 3.5832 3.9373 3.9679 3.7221 3.9333 3.5073 4.0477 3.9346 4.0458 4.0895 3.9213 4.0108 3.9047 1.0424 1.0241 0.9870 1.0382 0.9964 1.0031 1.0086 1.0186 1.0191 1.0128 0.9891 0.9792 0.9910</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="33">-0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 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">1.0898 0.1191 1.1071 1.0843 0.8900 0.9067 1.0465 0.8287 1.4463 1.6573 1.3194 1.1906 0.9455 0.9050 0.8533 0.8524 0.9349 1.0051 1.0022 0.9419 0.9835 0.9730 0.9980 0.9860 1.0087 1.2791 1.2798 1.4569 1.4877 0.9554 1.3973 0.9454 1.4099 0.9602 0.9320 0.9447</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="36">0 9 1 7 1 13 2 18 3 7 3 11 4 5 4 10 4 17 5 19 6 17 6 19 6 32 7 8 7 10 7 12 8 9 8 20 8 21 9 11 9 22 10 23 10 24 11 25 11 26 12 13 12 14 13 15 14 16 14 27 15 18 15 28 16 18 16 29 17 30 19 31</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.020603974</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-4237.162752427863</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-29.225304369 26.563681728 -2.661622641 -26.699477104 20.104143218 -6.595333886 12.048869405 -9.932059824 2.116809581</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">7.420481585</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">18.861365253</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">378.07</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-4237.16275243</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.25402328</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01468482</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">-4236.89121178</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01751736</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.25402328</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.27154064</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-4236.89121178</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-4236.89026757</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02608551</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01669305</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02075477</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06353333</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-4236.89026757</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06353333</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-4236.95380090</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.20895153</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
