<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 5s2p1d 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C H C H C H H N H H N H H C H H C H H H N N Cl H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="31">1 1 1 1 1 1 1 1 2 1 2 1 2 2 3 2 2 3 2 2 1 2 2 1 2 2 2 3 3 4 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.673161"
                        y3="-0.292178"
                        z3="0.078982"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.72644"
                        y3="0.900433"
                        z3="0.353649"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.922326"
                        y3="-0.217938"
                        z3="0.076424"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.580637"
                        y3="-1.426938"
                        z3="-0.202066"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.56914"
                        y3="-0.181896"
                        z3="0.060326"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.259313"
                        y3="0.158253"
                        z3="-1.113752"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.302365"
                        y3="-0.495374"
                        z3="1.216106"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.653704"
                        y3="0.194705"
                        z3="-1.135697"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.7050"
                        y3="0.402427"
                        z3="-2.015294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.696987"
                        y3="-0.462057"
                        z3="1.20584"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.781205"
                        y3="-0.754514"
                        z3="2.133478"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.364586"
                        y3="-0.115625"
                        z3="0.02726"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.185932"
                        y3="0.463032"
                        z3="-2.04144"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.262575"
                        y3="-0.696541"
                        z3="2.100706"/>
                  <atom elementType="N"
                        id="a15"
                        x3="0.937981"
                        y3="-2.573292"
                        z3="-0.477462"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.408384"
                        y3="-3.44275"
                        z3="-0.679568"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.073435"
                        y3="-2.568396"
                        z3="-0.487983"/>
                  <atom elementType="N"
                        id="a18"
                        x3="5.01588"
                        y3="-0.365233"
                        z3="0.065945"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.536037"
                        y3="-1.208446"
                        z3="-0.120842"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.527347"
                        y3="0.480925"
                        z3="0.275386"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.134156"
                        y3="2.250972"
                        z3="0.633369"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.119396"
                        y3="2.143382"
                        z3="1.02328"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.750848"
                        y3="2.736468"
                        z3="1.395541"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.115647"
                        y3="3.121186"
                        z3="-0.643479"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.12443"
                        y3="3.23836"
                        z3="-1.049115"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.476741"
                        y3="2.67771"
                        z3="-1.413111"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.722091"
                        y3="4.112849"
                        z3="-0.406253"/>
                  <atom elementType="N"
                        id="a28"
                        x3="3.07869"
                        y3="0.850634"
                        z3="0.346604"/>
                  <atom elementType="N"
                        id="a29"
                        x3="2.954811"
                        y3="-1.438335"
                        z3="-0.192235"/>
                  <atom elementType="Cl"
                        id="a30"
                        x3="-5.108929"
                        y3="-0.070505"
                        z3="0.007808"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.445504"
                        y3="-2.303586"
                        z3="-0.389243"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
               </bondArray>
               <formula concise="C12H14ClN4">
                  <atomArray count="12 14 1 4" elementType="C H Cl N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.60819999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,17H,2,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,6,7,8,10,5,12,2,3,4,1,30,15,18,28,29/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:31C3C3C3C3C3C3C3C3HC3HC3HHNHHNHHCHHCHHHN2NClH/rB:;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s4;s15;s15;s1;s18;s18;s2;s21;s21;s21;s24;s24;s24;s1s2;s1s4;s12;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">989</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">PYRIMETHAMINE_3</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">130</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">734</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1268.1093591351 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.953e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.082 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.095 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.201 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">989</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">PYRIMETHAMINE_3</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">130</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">734</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1276.6894588269 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.349e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.081 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.109 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.193 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">6144</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.650664"
                              y3="-0.28929"
                              z3="0.076489"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.720956"
                              y3="0.898037"
                              z3="0.344148"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.919631"
                              y3="-0.210799"
                              z3="0.069427"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.57342"
                              y3="-1.411666"
                              z3="-0.20571"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.568011"
                              y3="-0.177044"
                              z3="0.056504"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.257235"
                              y3="0.141311"
                              z3="-1.113105"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.292744"
                              y3="-0.479026"
                              z3="1.209417"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.643024"
                              y3="0.170667"
                              z3="-1.132685"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.707401"
                              y3="0.372428"
                              z3="-2.017145"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.678663"
                              y3="-0.452726"
                              z3="1.201339"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.770255"
                              y3="-0.724666"
                              z3="2.12597"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.344114"
                              y3="-0.12617"
                              z3="0.027733"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.177397"
                              y3="0.423039"
                              z3="-2.037828"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-3.24059"
                              y3="-0.67867"
                              z3="2.096742"/>
                        <atom elementType="N"
                              id="a15"
                              x3="0.935534"
                              y3="-2.550033"
                              z3="-0.479746"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.404954"
                              y3="-3.412847"
                              z3="-0.67962"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.069851"
                              y3="-2.544394"
                              z3="-0.49144"/>
                        <atom elementType="N"
                              id="a18"
                              x3="4.983818"
                              y3="-0.36729"
                              z3="0.065442"/>
                        <atom elementType="H"
                              id="a19"
                              x3="5.495527"
                              y3="-1.207958"
                              z3="-0.120263"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.494303"
                              y3="0.471628"
                              z3="0.274894"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.134423"
                              y3="2.242084"
                              z3="0.632307"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.12075"
                              y3="2.134967"
                              z3="1.015017"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.748253"
                              y3="2.714892"
                              z3="1.398487"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.128768"
                              y3="3.116286"
                              z3="-0.630445"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.136972"
                              y3="3.230631"
                              z3="-1.027038"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.494975"
                              y3="2.684102"
                              z3="-1.404971"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.740778"
                              y3="4.103988"
                              z3="-0.389187"/>
                        <atom elementType="N"
                              id="a28"
                              x3="3.064942"
                              y3="0.847249"
                              z3="0.341993"/>
                        <atom elementType="N"
                              id="a29"
                              x3="2.936765"
                              y3="-1.425217"
                              z3="-0.19464"/>
                        <atom elementType="Cl"
                              id="a30"
                              x3="-5.072121"
                              y3="-0.090557"
                              z3="0.010954"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.423312"
                              y3="-2.285223"
                              z3="-0.389877"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a29" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a28" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a28" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                     </bondArray>
                     <formula concise="C12H14ClN4">
                        <atomArray count="12 14 1 4" elementType="C H Cl N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.60819999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C12H14ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,17H,2,14-15H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,6,7,8,10,5,12,2,3,4,1,30,15,18,28,29/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:31C3C3C3C3C3C3C3C3HC3HC3HHNHHNHHCHHCHHHN2NClH/rB:;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s4;s15;s15;s1;s18;s18;s2;s21;s21;s21;s24;s24;s24;s1s2;s1s4;s12;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.647602"
                              y3="-0.287411"
                              z3="0.0747"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.717853"
                              y3="0.896708"
                              z3="0.348989"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.917559"
                              y3="-0.209645"
                              z3="0.071424"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.571441"
                              y3="-1.40855"
                              z3="-0.207376"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.570269"
                              y3="-0.177043"
                              z3="0.057782"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.258918"
                              y3="0.131938"
                              z3="-1.112525"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.29429"
                              y3="-0.471244"
                              z3="1.210978"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.643231"
                              y3="0.159017"
                              z3="-1.132811"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.709097"
                              y3="0.358494"
                              z3="-2.017956"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.678644"
                              y3="-0.44741"
                              z3="1.202169"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.771776"
                              y3="-0.709807"
                              z3="2.129549"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.344425"
                              y3="-0.130596"
                              z3="0.027686"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.177548"
                              y3="0.405038"
                              z3="-2.039785"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-3.240444"
                              y3="-0.668203"
                              z3="2.098986"/>
                        <atom elementType="N"
                              id="a15"
                              x3="0.934489"
                              y3="-2.54614"
                              z3="-0.48316"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.405763"
                              y3="-3.408207"
                              z3="-0.685181"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.071429"
                              y3="-2.541871"
                              z3="-0.493589"/>
                        <atom elementType="N"
                              id="a18"
                              x3="4.98047"
                              y3="-0.365515"
                              z3="0.061525"/>
                        <atom elementType="H"
                              id="a19"
                              x3="5.491298"
                              y3="-1.206764"
                              z3="-0.127442"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.491724"
                              y3="0.473406"
                              z3="0.271974"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.131747"
                              y3="2.241201"
                              z3="0.634329"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.115208"
                              y3="2.136061"
                              z3="1.009472"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.741094"
                              y3="2.710048"
                              z3="1.40637"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.139132"
                              y3="3.11617"
                              z3="-0.625377"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.150725"
                              y3="3.228644"
                              z3="-1.013558"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.511205"
                              y3="2.687515"
                              z3="-1.406671"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.752071"
                              y3="4.104909"
                              z3="-0.387386"/>
                        <atom elementType="N"
                              id="a28"
                              x3="3.060962"
                              y3="0.846454"
                              z3="0.343802"/>
                        <atom elementType="N"
                              id="a29"
                              x3="2.933587"
                              y3="-1.421161"
                              z3="-0.197887"/>
                        <atom elementType="Cl"
                              id="a30"
                              x3="-5.067118"
                              y3="-0.097372"
                              z3="0.010245"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.420597"
                              y3="-2.280931"
                              z3="-0.396111"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a29" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a28" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a28" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                     </bondArray>
                     <formula concise="C12H14ClN4">
                        <atomArray count="12 14 1 4" elementType="C H Cl N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.60819999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C12H14ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,17H,2,14-15H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,6,7,8,10,5,12,2,3,4,1,30,15,18,28,29/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:31C3C3C3C3C3C3C3C3HC3HC3HHNHHNHHCHHCHHHN2NClH/rB:;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s4;s15;s15;s1;s18;s18;s2;s21;s21;s21;s24;s24;s24;s1s2;s1s4;s12;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.646973"
                              y3="-0.286952"
                              z3="0.073509"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.716359"
                              y3="0.89671"
                              z3="0.347463"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.916302"
                              y3="-0.209278"
                              z3="0.069955"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.570472"
                              y3="-1.407922"
                              z3="-0.210522"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.571852"
                              y3="-0.177828"
                              z3="0.057099"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.261557"
                              y3="0.120822"
                              z3="-1.114981"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.295026"
                              y3="-0.462762"
                              z3="1.212887"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.645743"
                              y3="0.14637"
                              z3="-1.134631"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.71256"
                              y3="0.341225"
                              z3="-2.022581"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.679172"
                              y3="-0.440126"
                              z3="1.204646"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.771852"
                              y3="-0.693351"
                              z3="2.133216"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.347114"
                              y3="-0.134002"
                              z3="0.028271"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.18062"
                              y3="0.384669"
                              z3="-2.043457"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-3.240073"
                              y3="-0.654043"
                              z3="2.103815"/>
                        <atom elementType="N"
                              id="a15"
                              x3="0.933777"
                              y3="-2.545434"
                              z3="-0.48754"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.406006"
                              y3="-3.406801"
                              z3="-0.690313"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.072132"
                              y3="-2.542016"
                              z3="-0.497658"/>
                        <atom elementType="N"
                              id="a18"
                              x3="4.980048"
                              y3="-0.365287"
                              z3="0.060551"/>
                        <atom elementType="H"
                              id="a19"
                              x3="5.490158"
                              y3="-1.206606"
                              z3="-0.129856"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.491509"
                              y3="0.473268"
                              z3="0.271825"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.130467"
                              y3="2.240958"
                              z3="0.635953"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.111914"
                              y3="2.135878"
                              z3="1.005606"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.736534"
                              y3="2.704467"
                              z3="1.414071"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.146864"
                              y3="3.12107"
                              z3="-0.619177"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.160879"
                              y3="3.234027"
                              z3="-1.001107"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.523362"
                              y3="2.697183"
                              z3="-1.406855"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.759917"
                              y3="4.109781"
                              z3="-0.380435"/>
                        <atom elementType="N"
                              id="a28"
                              x3="3.059441"
                              y3="0.846004"
                              z3="0.343416"/>
                        <atom elementType="N"
                              id="a29"
                              x3="2.932478"
                              y3="-1.419985"
                              z3="-0.201062"/>
                        <atom elementType="Cl"
                              id="a30"
                              x3="-5.068071"
                              y3="-0.10283"
                              z3="0.011532"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.419647"
                              y3="-2.279477"
                              z3="-0.400477"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a29" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a28" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a28" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                     </bondArray>
                     <formula concise="C12H14ClN4">
                        <atomArray count="12 14 1 4" elementType="C H Cl N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.60819999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C12H14ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,17H,2,14-15H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,6,7,8,10,5,12,2,3,4,1,30,15,18,28,29/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:31C3C3C3C3C3C3C3C3HC3HC3HHNHHNHHCHHCHHHN2NClH/rB:;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s4;s15;s15;s1;s18;s18;s2;s21;s21;s21;s24;s24;s24;s1s2;s1s4;s12;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.646096"
                              y3="-0.285572"
                              z3="0.071777"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.714558"
                              y3="0.896449"
                              z3="0.349689"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.914824"
                              y3="-0.209274"
                              z3="0.070948"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.569481"
                              y3="-1.407378"
                              z3="-0.212749"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.573483"
                              y3="-0.17898"
                              z3="0.05806"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.263588"
                              y3="0.111556"
                              z3="-1.115964"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.296737"
                              y3="-0.45649"
                              z3="1.215732"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.647872"
                              y3="0.135692"
                              z3="-1.135734"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.71493"
                              y3="0.32767"
                              z3="-2.024855"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.680888"
                              y3="-0.434922"
                              z3="1.207077"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.773663"
                              y3="-0.680855"
                              z3="2.137652"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.350334"
                              y3="-0.137499"
                              z3="0.028744"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.182684"
                              y3="0.367884"
                              z3="-2.046265"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-3.241496"
                              y3="-0.643325"
                              z3="2.10781"/>
                        <atom elementType="N"
                              id="a15"
                              x3="0.933092"
                              y3="-2.544779"
                              z3="-0.491299"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.406277"
                              y3="-3.405233"
                              z3="-0.695544"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.072778"
                              y3="-2.542451"
                              z3="-0.500143"/>
                        <atom elementType="N"
                              id="a18"
                              x3="4.979302"
                              y3="-0.363717"
                              z3="0.058071"/>
                        <atom elementType="H"
                              id="a19"
                              x3="5.488775"
                              y3="-1.204839"
                              z3="-0.134581"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.490851"
                              y3="0.474503"
                              z3="0.270166"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.128765"
                              y3="2.241213"
                              z3="0.637674"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.107555"
                              y3="2.137044"
                              z3="1.000058"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.730001"
                              y3="2.700572"
                              z3="1.422185"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.156599"
                              y3="3.124257"
                              z3="-0.61471"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.173717"
                              y3="3.237119"
                              z3="-0.988518"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.53935"
                              y3="2.703407"
                              z3="-1.409123"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.769028"
                              y3="4.113317"
                              z3="-0.378055"/>
                        <atom elementType="N"
                              id="a28"
                              x3="3.057768"
                              y3="0.846203"
                              z3="0.344178"/>
                        <atom elementType="N"
                              id="a29"
                              x3="2.93143"
                              y3="-1.418476"
                              z3="-0.204596"/>
                        <atom elementType="Cl"
                              id="a30"
                              x3="-5.070551"
                              y3="-0.108069"
                              z3="0.011695"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.418873"
                              y3="-2.277294"
                              z3="-0.406212"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a29" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a28" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a28" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                     </bondArray>
                     <formula concise="C12H14ClN4">
                        <atomArray count="12 14 1 4" elementType="C H Cl N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.60819999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C12H14ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,17H,2,14-15H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,6,7,8,10,5,12,2,3,4,1,30,15,18,28,29/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:31C3C3C3C3C3C3C3C3HC3HC3HHNHHNHHCHHCHHHN2NClH/rB:;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s4;s15;s15;s1;s18;s18;s2;s21;s21;s21;s24;s24;s24;s1s2;s1s4;s12;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.646151"
                              y3="-0.285481"
                              z3="0.071775"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.71464"
                              y3="0.896438"
                              z3="0.349543"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.914979"
                              y3="-0.209553"
                              z3="0.071445"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.569698"
                              y3="-1.407622"
                              z3="-0.212511"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-0.573205"
                              y3="-0.179161"
                              z3="0.05849"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.263029"
                              y3="0.112155"
                              z3="-1.115641"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.296786"
                              y3="-0.456837"
                              z3="1.216043"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.647364"
                              y3="0.136577"
                              z3="-1.135639"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.714196"
                              y3="0.328777"
                              z3="-2.024278"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.680985"
                              y3="-0.434884"
                              z3="1.207046"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.774029"
                              y3="-0.681668"
                              z3="2.13799"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-3.350098"
                              y3="-0.136926"
                              z3="0.028627"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-3.181945"
                              y3="0.369258"
                              z3="-2.046171"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-3.241853"
                              y3="-0.643366"
                              z3="2.107591"/>
                        <atom elementType="N"
                              id="a15"
                              x3="0.93329"
                              y3="-2.544952"
                              z3="-0.491175"/>
                        <atom elementType="H"
                              id="a16"
                              x3="1.406464"
                              y3="-3.405417"
                              z3="-0.695473"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.072596"
                              y3="-2.542638"
                              z3="-0.499767"/>
                        <atom elementType="N"
                              id="a18"
                              x3="4.979313"
                              y3="-0.363587"
                              z3="0.057957"/>
                        <atom elementType="H"
                              id="a19"
                              x3="5.488762"
                              y3="-1.204706"
                              z3="-0.134861"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.490881"
                              y3="0.474704"
                              z3="0.269793"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.128597"
                              y3="2.241011"
                              z3="0.637708"/>
                        <atom elementType="H"
                              id="a22"
                              x3="0.107427"
                              y3="2.136523"
                              z3="1.000091"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.729614"
                              y3="2.70061"
                              z3="1.422246"/>
                        <atom elementType="C"
                              id="a24"
                              x3="1.155963"
                              y3="3.123683"
                              z3="-0.614998"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.173007"
                              y3="3.237151"
                              z3="-0.988766"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.539089"
                              y3="2.701831"
                              z3="-1.409202"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.767518"
                              y3="4.1125"
                              z3="-0.378823"/>
                        <atom elementType="N"
                              id="a28"
                              x3="3.057917"
                              y3="0.8464"
                              z3="0.343983"/>
                        <atom elementType="N"
                              id="a29"
                              x3="2.931663"
                              y3="-1.418633"
                              z3="-0.204639"/>
                        <atom elementType="Cl"
                              id="a30"
                              x3="-5.070727"
                              y3="-0.107098"
                              z3="0.011236"/>
                        <atom elementType="H"
                              id="a31"
                              x3="3.419177"
                              y3="-2.277357"
                              z3="-0.406454"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a29" order="S"/>
                        <bond atomRefs2="a1 a18" order="S"/>
                        <bond atomRefs2="a1 a28" order="S"/>
                        <bond atomRefs2="a2 a21" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a28" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a29" order="S"/>
                        <bond atomRefs2="a4 a15" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a9" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                     </bondArray>
                     <formula concise="C12H14ClN4">
                        <atomArray count="12 14 1 4" elementType="C H Cl N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">235.60819999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C12H14ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,17H,2,14-15H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,6,7,8,10,5,12,2,3,4,1,30,15,18,28,29/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:31C3C3C3C3C3C3C3C3HC3HC3HHNHHNHHCHHCHHHN2NClH/rB:;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s4;s15;s15;s1;s18;s18;s2;s21;s21;s21;s24;s24;s24;s1s2;s1s4;s12;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1144.820468429650</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1144.822697699037</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1144.822761439397</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1144.822772011174</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1144.822775876994</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1144.822776543858</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C H C H C H H N H H N H H C H H C H H H N N Cl H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="31">-0.271841 -0.079920 -0.080483 -0.133771 -0.099544 0.004221 0.004656 -0.014546 0.030236 -0.015369 0.032252 -0.365174 0.032712 0.032733 0.401359 -0.009934 0.006069 0.386278 -0.014320 0.010252 -0.003202 0.034703 0.040486 0.029133 0.018587 0.013030 0.024505 0.162767 0.387910 0.422891 0.013322</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C H C H C H H N H H N H H C H H C H H H N N Cl H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="31">5.5903 5.7968 5.9386 5.7280 6.1836 6.1272 6.1228 6.1518 0.8559 6.1406 0.8617 5.8965 0.8571 0.8565 7.2087 0.8368 0.7881 7.2284 0.8342 0.7884 6.1232 0.8961 0.8930 6.2546 0.8969 0.9154 0.8880 7.3391 7.1199 17.0264 0.8554</array>
                     <array dataType="xsd:double" dictRef="o:za" size="31">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 7.0000 17.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="31">0.4097 0.2032 0.0614 0.2720 -0.1836 -0.1272 -0.1228 -0.1518 0.1441 -0.1406 0.1383 0.1035 0.1429 0.1435 -0.2087 0.1632 0.2119 -0.2284 0.1658 0.2116 -0.1232 0.1039 0.1070 -0.2546 0.1031 0.0846 0.1120 -0.3391 -0.1199 -0.0264 0.1446</array>
                     <array dataType="xsd:double" dictRef="o:va" size="31">4.1629 3.8699 3.4656 4.0535 3.5292 3.9282 3.9193 4.0333 1.0039 4.0070 1.0097 3.9827 1.0089 1.0082 3.3538 1.0271 1.0029 3.2937 1.0253 1.0045 3.9246 1.0004 1.0112 3.9199 1.0054 1.0053 1.0053 3.0371 3.4209 1.2734 1.0331</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="31">4.1629 3.8699 3.4656 4.0535 3.5292 3.9282 3.9193 4.0333 1.0039 4.0070 1.0097 3.9827 1.0089 1.0082 3.3538 1.0271 1.0029 3.2937 1.0253 1.0045 3.9246 1.0004 1.0112 3.9199 1.0054 1.0053 1.0053 3.0371 3.4209 1.2734 1.0331</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="31">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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="32">1.3021 1.5438 1.1475 1.3756 0.9715 1.3656 1.3346 0.7955 1.3573 1.2050 1.3489 1.3779 1.4779 0.9849 1.4659 0.9863 1.3912 0.9637 1.3881 0.9651 1.1018 0.9771 0.9452 0.9797 0.9475 1.0032 0.9773 0.9140 0.9917 0.9794 0.9900 0.9672</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="32">0 17 0 27 0 28 1 2 1 20 1 27 2 3 2 4 3 14 3 28 4 5 4 6 5 7 5 8 6 9 6 10 7 11 7 12 9 11 9 13 11 29 14 15 14 16 17 18 17 19 20 21 20 22 20 23 23 24 23 25 23 26 28 30</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="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C H C H C H H N H H N H H C H H C H H H N N Cl H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="31">0.409739 0.203247 0.061440 0.271980 -0.183617 -0.127233 -0.122812 -0.151806 0.144050 -0.140632 0.138339 0.103511 0.142884 0.143452 -0.208718 0.163248 0.211942 -0.228424 0.165781 0.211573 -0.123232 0.103926 0.107002 -0.254568 0.103139 0.084553 0.111976 -0.339084 -0.119863 -0.026401 0.144607</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                        z3="0.071872"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.569745"
                        y3="-1.40763"
                        z3="-0.212384"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.573131"
                        y3="-0.179212"
                        z3="0.058966"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.262751"
                        y3="0.112527"
                        z3="-1.115243"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.296919"
                        y3="-0.457289"
                        z3="1.216329"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.647097"
                        y3="0.137061"
                        z3="-1.135424"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.713818"
                        y3="0.329411"
                        z3="-2.023735"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.681129"
                        y3="-0.435184"
                        z3="1.207062"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.774395"
                        y3="-0.682514"
                        z3="2.138293"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.349958"
                        y3="-0.136767"
                        z3="0.028642"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.181525"
                        y3="0.37002"
                        z3="-2.045974"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.242188"
                        y3="-0.643874"
                        z3="2.107437"/>
                  <atom elementType="N"
                        id="a15"
                        x3="0.933263"
                        y3="-2.544861"
                        z3="-0.491126"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.406391"
                        y3="-3.405372"
                        z3="-0.695311"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.072625"
                        y3="-2.542532"
                        z3="-0.499408"/>
                  <atom elementType="N"
                        id="a18"
                        x3="4.979208"
                        y3="-0.363476"
                        z3="0.057871"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.488545"
                        y3="-1.204611"
                        z3="-0.135134"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.490852"
                        y3="0.474818"
                        z3="0.269485"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.128448"
                        y3="2.241034"
                        z3="0.637674"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.107113"
                        y3="2.136493"
                        z3="0.999555"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.728958"
                        y3="2.700667"
                        z3="1.422564"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.156212"
                        y3="3.123406"
                        z3="-0.615275"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.173414"
                        y3="3.237349"
                        z3="-0.988421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.540136"
                        y3="2.700682"
                        z3="-1.409633"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.766887"
                        y3="4.112037"
                        z3="-0.379816"/>
                  <atom elementType="N"
                        id="a28"
                        x3="3.057928"
                        y3="0.84664"
                        z3="0.34379"/>
                  <atom elementType="N"
                        id="a29"
                        x3="2.931696"
                        y3="-1.418588"
                        z3="-0.20482"/>
                  <atom elementType="Cl"
                        id="a30"
                        x3="-5.070807"
                        y3="-0.1069"
                        z3="0.010972"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.419254"
                        y3="-2.277212"
                        z3="-0.406864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
               </bondArray>
               <formula concise="C12H14ClN4">
                  <atomArray count="12 14 1 4" elementType="C H Cl N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.60819999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6,17H,2,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,21,6,7,8,10,5,12,2,3,4,1,30,15,18,28,29/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:31C3C3C3C3C3C3C3C3HC3HC3HHNHHNHHCHHCHHHN2NClH/rB:;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s4;s15;s15;s1;s18;s18;s2;s21;s21;s21;s24;s24;s24;s1s2;s1s4;s12;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1144.80635913</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1268.10935914</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2412.91571827</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4063.47055208</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1650.55483381</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2285.34747759</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1140.54111846</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00373966</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">65.000000401285</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">65.000000401285</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">130.000000802570</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-88.330070703089</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="734"
                            units="nonsi:electronvolt">-2767.7310 -399.0683 -397.7788 -397.4944 -396.2526 -287.6703 -287.3149 -285.4695 -284.4344 -284.0250 -283.6100 -283.2429 -283.2365 -283.0497 -283.0482 -282.9515 -282.3859 -262.9966 -201.8389 -201.5956 -201.5828 -36.1771 -34.0036 -32.3723 -32.2807 -30.6538 -29.5619 -28.5923 -27.7337 -27.0000 -26.5219 -25.4565 -25.4472 -23.6139 -23.2771 -23.1357 -23.0645 -22.3215 -21.8923 -21.1322 -20.6507 -20.3442 -20.2925 -19.9855 -18.9226 -18.6309 -18.1421 -17.7873 -17.6975 -17.5210 -17.4380 -16.7832 -16.7077 -15.7949 -15.5141 -15.3772 -15.2089 -15.0281 -14.8369 -14.7595 -14.1438 -13.6553 -12.7528 -12.6354 -11.9913 -3.2991 -2.0418 -1.7946 -1.6583 -1.5040 -0.5646 -0.1198 0.3313 0.7097 0.8731 0.9819 1.1600 1.2755 1.6827 1.8140 2.1498 2.2686 2.2926 2.5886 2.6965 2.9472 3.0796 3.1783 3.3546 3.5840 3.7636 3.9245 4.1116 4.2722 4.4442 4.6065 4.8359 5.0180 5.1083 5.3447 5.4458 5.7381 5.8861 6.0750 6.1447 6.2869 6.3155 6.4006 6.6471 6.7584 6.8736 7.0497 7.2418 7.4628 7.6876 7.7502 7.8708 8.0181 8.3750 8.5307 8.5925 8.6941 8.9065 9.0574 9.2042 9.4545 9.5917 9.6597 9.7179 9.8530 10.0204 10.1410 10.3462 10.4140 10.5367 10.7601 10.9096 10.9327 11.1271 11.2014 11.3165 11.3901 11.4700 11.6142 11.7955 11.8606 11.9963 12.0409 12.2532 12.4682 12.5765 12.8563 13.0448 13.2071 13.3140 13.7444 13.8023 14.0923 14.2194 14.3583 14.4318 14.7458 14.9000 14.9837 15.1887 15.3992 15.5277 15.7544 15.9191 16.0217 16.0980 16.1722 16.3990 16.6694 16.9481 17.3087 17.3567 17.5768 17.5979 17.8174 18.1062 18.1803 18.2530 18.5597 18.9535 19.0064 19.3839 19.5107 19.7826 19.8416 20.0381 20.3515 20.5815 20.9977 21.0574 21.1563 21.2466 21.7236 21.9640 22.1340 22.2262 22.5801 22.8465 22.9977 23.5548 23.7213 23.8485 24.0555 24.4788 24.6534 25.0883 25.2913 25.3471 25.6605 25.7983 25.9760 26.2747 26.3202 26.5861 26.7850 26.9839 27.1554 27.2517 27.6450 27.8075 28.2050 28.6451 28.7513 28.8049 29.1055 29.4499 29.5271 29.6913 30.0122 30.2410 30.5381 30.7686 30.8838 31.1213 31.5926 31.7379 31.9771 32.4151 32.4385 32.6665 32.8663 33.0372 33.1561 33.5951 33.7419 33.9817 34.0636 34.2346 34.4947 34.7130 34.7963 35.1904 35.3143 35.4683 35.6837 35.7701 35.9852 36.1539 36.4067 36.6380 36.7804 37.2493 37.4394 37.5662 37.7879 37.8446 38.0821 38.5873 38.8517 39.0678 39.4306 39.6269 39.7335 39.9993 40.1937 40.3603 40.5257 40.7738 40.9405 41.0253 41.2944 41.4740 41.5345 42.0739 42.2948 42.3200 42.5578 42.8298 42.9439 43.3487 43.5137 43.6940 43.8904 43.9667 44.3098 44.4934 44.9364 44.9924 45.3961 45.5514 46.1399 46.3722 46.4519 46.7491 46.9329 47.0655 47.4551 47.6909 48.1308 48.6434 48.9173 48.9696 49.2249 49.5773 49.7208 50.1794 50.2255 50.6072 50.7121 50.8657 51.1225 51.9753 52.5649 52.8888 52.9924 53.1672 53.2927 53.7477 54.4740 54.9348 55.1797 55.4594 55.5954 55.9792 56.3134 56.4934 56.9161 57.0717 57.1697 57.5252 58.3546 58.6155 58.7622 58.8284 59.0931 59.3541 59.8878 60.0177 60.3553 60.6013 60.7716 61.0119 61.4119 61.8226 62.0831 62.4636 62.5924 62.7491 63.0764 63.1567 63.8256 64.0863 64.2171 64.7829 65.5452 65.9052 66.2017 66.4505 67.1716 67.5856 68.1083 68.8481 68.9765 69.5672 69.6128 69.9544 70.4071 70.7553 70.9215 71.4643 71.8113 72.2259 72.7016 72.9253 73.2111 73.8716 74.2014 74.2433 74.6511 74.9228 75.1907 75.4683 75.8396 75.9443 76.0913 76.2533 76.3425 76.6872 76.8339 77.1958 77.4743 77.5741 78.0377 78.4558 78.6276 78.7845 78.9592 79.0141 79.2954 79.4836 79.5012 79.7266 79.7998 80.0036 80.2863 80.5245 80.6605 80.9579 81.1997 81.4158 81.4930 81.6633 82.0696 82.2226 82.2822 82.4519 82.5512 82.8274 83.0942 83.2311 83.2788 83.6571 83.9235 84.0968 84.2367 84.4753 84.6089 84.8064 84.9870 85.2695 85.4983 85.5669 85.6358 86.0466 86.2245 86.2678 86.4394 87.0171 87.1390 87.2479 87.4598 87.8955 88.0401 88.2372 88.4512 88.6834 88.8157 89.0671 89.1025 89.2563 89.5298 89.8748 90.0433 90.2880 90.4058 90.6882 90.8363 90.9999 91.0885 91.5398 91.7583 91.9804 92.1910 92.4621 92.6413 93.1150 93.6252 93.7782 94.0295 94.1218 94.3703 94.5675 94.7270 94.8543 95.2060 95.3106 95.5982 95.8343 96.0030 96.1486 96.2492 96.4811 96.5454 96.7194 97.0530 97.4219 97.7971 98.0693 98.3259 98.6719 98.7817 99.0182 99.3061 99.8638 99.9161 100.0802 100.1650 100.4178 100.7686 101.2254 101.4813 101.6200 101.8860 102.1037 102.2038 102.4722 102.6554 102.9493 103.1105 103.4167 103.6257 104.0082 104.0749 104.3368 104.4655 104.7793 105.2741 105.5543 105.7275 106.1891 106.2254 106.5060 106.6533 106.8798 107.0339 107.5780 107.6515 107.9913 108.2405 108.2990 108.5678 108.9847 109.1019 109.2399 109.5819 109.6843 109.8166 109.9546 110.2417 110.4077 110.7698 110.8901 111.1174 111.3609 111.4898 111.6694 111.9223 112.3898 112.5512 112.6508 113.1255 113.4811 113.5470 113.8270 114.1110 114.2110 114.4523 114.7340 114.8973 115.3687 115.7875 115.9440 116.1193 116.1927 116.8535 117.1257 117.3173 117.3747 117.4519 117.8605 118.1592 118.2935 118.7310 119.5897 119.7635 120.4191 120.5700 120.8409 121.5508 121.8398 122.0264 122.3710 122.9887 123.2854 123.5673 123.9653 125.0013 125.0264 125.2799 125.3761 125.5483 125.6650 126.0411 126.1735 126.3048 126.8667 127.1954 127.6456 127.8995 128.2306 128.5040 128.7569 128.8626 129.0706 129.7582 129.9827 130.0550 130.3900 130.7481 130.9922 131.7671 132.3814 132.6606 133.0792 133.3658 133.8033 134.2781 134.3797 134.7490 134.8650 135.3564 135.6793 135.8273 136.2128 136.3913 137.1402 137.5373 137.7983 138.4102 138.6757 139.1340 140.3090 140.6249 140.8866 141.3031 142.2785 142.9112 143.4838 143.7546 144.2564 144.6705 145.0140 145.2506 145.3047 145.9011 146.0270 146.1854 146.3174 146.5068 146.9553 147.4345 147.9987 148.9952 149.1847 149.5473 150.2982 150.3207 150.9240 151.2268 151.4227 151.9887 152.1004 152.8832 153.8292 154.3575 154.3783 154.6340 154.7139 155.1052 155.2380 155.3995 155.6545 156.4284 156.5674 157.7933 157.8487 158.1407 158.5098 159.8438 161.8639 163.5446 165.5072 166.8283 169.0037 169.7547 171.3427 174.8267 178.4837 179.3295 180.6356 181.5265 182.6878 183.3864 191.9262 219.2189 220.5962 221.1036 224.8481 227.3881 292.5744 295.0453 310.3769 614.2014 622.7215 627.2432 629.6254 631.5668 631.8040 633.6810 637.4335 638.1889 639.2587 643.6574 653.8785 711.8081 884.8175 889.0384 895.3017 905.2084</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="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C H C H C H H N H H N H H C H H C H H H N N Cl H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="31">0.414078 0.203621 0.070830 0.277613 -0.188813 -0.125509 -0.120399 -0.156402 0.141385 -0.146235 0.136715 0.110681 0.140654 0.141150 -0.202715 0.158766 0.209116 -0.223754 0.161219 0.208479 -0.118187 0.101818 0.104086 -0.253583 0.102172 0.083432 0.110946 -0.341585 -0.119144 -0.019915 0.139480</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C H C H C H H N H H N H H C H H C H H H N N Cl H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="31">-0.286457 -0.086547 -0.078748 -0.143717 -0.100264 0.003037 0.004474 -0.015857 0.030965 -0.016149 0.032705 -0.387746 0.032536 0.032646 0.414594 -0.013714 0.002785 0.398343 -0.018666 0.006229 -0.002472 0.033813 0.039848 0.030696 0.017913 0.012977 0.023283 0.173421 0.400011 0.449413 0.010648</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="31">C C C C C C C C H C H C H H N H H N H H C H H C H H H N N Cl H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="31">5.5859 5.7964 5.9292 5.7224 6.1888 6.1255 6.1204 6.1564 0.8586 6.1462 0.8633 5.8893 0.8593 0.8588 7.2027 0.8412 0.7909 7.2238 0.8388 0.7915 6.1182 0.8982 0.8959 6.2536 0.8978 0.9166 0.8891 7.3416 7.1191 17.0199 0.8605</array>
                     <array dataType="xsd:double" dictRef="o:za" size="31">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 7.0000 17.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="31">0.4141 0.2036 0.0708 0.2776 -0.1888 -0.1255 -0.1204 -0.1564 0.1414 -0.1462 0.1367 0.1107 0.1407 0.1412 -0.2027 0.1588 0.2091 -0.2238 0.1612 0.2085 -0.1182 0.1018 0.1041 -0.2536 0.1022 0.0834 0.1109 -0.3416 -0.1191 -0.0199 0.1395</array>
                     <array dataType="xsd:double" dictRef="o:va" size="31">4.1646 3.8707 3.4538 4.0520 3.5330 3.9301 3.9272 4.0463 1.0063 4.0225 1.0110 3.9846 1.0110 1.0105 3.3608 1.0298 1.0047 3.2971 1.0281 1.0068 3.9248 1.0018 1.0125 3.9217 1.0067 1.0049 1.0060 3.0439 3.4272 1.2863 1.0359</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="31">4.1646 3.8707 3.4538 4.0520 3.5330 3.9301 3.9272 4.0463 1.0063 4.0225 1.0110 3.9846 1.0110 1.0105 3.3608 1.0298 1.0047 3.2971 1.0281 1.0068 3.9248 1.0018 1.0125 3.9217 1.0067 1.0049 1.0060 3.0439 3.4272 1.2863 1.0359</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="31">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 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="32">1.3026 1.5509 1.1478 1.3795 0.9720 1.3654 1.3324 0.7932 1.3616 1.2079 1.3520 1.3829 1.4815 0.9871 1.4724 0.9877 1.3933 0.9641 1.3893 0.9652 1.1044 0.9804 0.9477 0.9830 0.9502 1.0059 0.9772 0.9137 0.9933 0.9798 0.9911 0.9707</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="32">0 17 0 27 0 28 1 2 1 20 1 27 2 3 2 4 3 14 3 28 4 5 4 6 5 7 5 8 6 9 6 10 7 11 7 12 9 11 9 13 11 29 14 15 14 16 17 18 17 19 20 21 20 22 20 23 23 24 23 25 23 26 28 30</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.014142751</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1144.822776802299</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">20.14312 -15.73533 4.40779 5.40249 -7.64909 -2.24659 -1.62650 1.19790 -0.42860</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.96584</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">12.62215</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">249.73</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1144.82277680</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.25359986</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01340495</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">-1144.55293945</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01623749</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.25359986</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.26983735</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1144.55293945</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1144.55199524</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1144.55199524</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05934726</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1144.61134251</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.21143429</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
