<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">8s4p1d 8s4p1d 10s7p1d 4s</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">4s2p1d 4s2p1d 4s3p1d 2s</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="27">N C C C C C C S N C C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="27">1 2 2 2 2 2 2 3 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N" id="a1" x3="-1.132938" y3="-0.405047" z3="-2.360449"/>
                  <atom elementType="C" id="a2" x3="-1.374378" y3="0.030868" z3="-1.09659"/>
                  <atom elementType="C" id="a3" x3="-1.313374" y3="-0.840482" z3="0.024985"/>
                  <atom elementType="C" id="a4" x3="-1.545864" y3="-0.330823" z3="1.282225"/>
                  <atom elementType="C" id="a5" x3="-1.826366" y3="1.023423" z3="1.445892"/>
                  <atom elementType="C" id="a6" x3="-1.943345" y3="1.879213" z3="0.334298"/>
                  <atom elementType="C" id="a7" x3="-1.7281" y3="1.397422" z3="-0.925491"/>
                  <atom elementType="S" id="a8" x3="-0.060887" y3="-1.562006" z3="-2.883783"/>
                  <atom elementType="N" id="a9" x3="1.046006" y3="-1.770939" z3="-1.660163"/>
                  <atom elementType="C" id="a10" x3="1.337483" y3="-0.95581" z3="-0.613039"/>
                  <atom elementType="C" id="a11" x3="1.291717" y3="0.461438" z3="-0.723814"/>
                  <atom elementType="C" id="a12" x3="1.571925" y3="1.23004" z3="0.383449"/>
                  <atom elementType="C" id="a13" x3="1.888722" y3="0.621141" z3="1.594876"/>
                  <atom elementType="C" id="a14" x3="1.992815" y3="-0.779423" z3="1.695774"/>
                  <atom elementType="C" id="a15" x3="1.727882" y3="-1.565548" z3="0.610933"/>
                  <atom elementType="H" id="a16" x3="-1.374476" y3="0.239342" z3="-3.114056"/>
                  <atom elementType="H" id="a17" x3="-1.207929" y3="-1.909176" z3="-0.113634"/>
                  <atom elementType="H" id="a18" x3="-1.538328" y3="-0.990579" z3="2.138792"/>
                  <atom elementType="H" id="a19" x3="-2.0094" y3="1.415318" z3="2.438241"/>
                  <atom elementType="H" id="a20" x3="-2.207842" y3="2.91793" z3="0.478498"/>
                  <atom elementType="H" id="a21" x3="-1.809387" y3="2.053223" z3="-1.784861"/>
                  <atom elementType="H" id="a22" x3="1.281084" y3="-2.757159" z3="-1.543371"/>
                  <atom elementType="H" id="a23" x3="1.162507" y3="0.932947" z3="-1.689756"/>
                  <atom elementType="H" id="a24" x3="1.573756" y3="2.308176" z3="0.302257"/>
                  <atom elementType="H" id="a25" x3="2.110458" y3="1.233366" z3="2.45981"/>
                  <atom elementType="H" id="a26" x3="2.287379" y3="-1.232266" z3="2.63274"/>
                  <atom elementType="H" id="a27" x3="1.80098" y3="-2.64459" z3="0.686237"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C12H12N2S">
                  <atomArray count="12 12 2 1" elementType="C H N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.20679999999993</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1329,-.405,-2.3604;-1.3744,.0309,-1.0966;-1.3134,-.8405,.025;-1.5459,-.3308,1.2822;-1.8264,1.0234,1.4459;-1.9433,1.8792,.3343;-1.7281,1.3974,-.9255;-.0609,-1.562,-2.8838;1.046,-1.7709,-1.6602;1.3375,-.9558,-.613;1.2917,.4614,-.7238;1.5719,1.23,.3834;1.8887,.6211,1.5949;1.9928,-.7794,1.6958;1.7279,-1.5655,.6109;-1.3745,.2393,-3.1141;-1.2079,-1.9092,-.1136;-1.5383,-.9906,2.1388;-2.0094,1.4153,2.4382;-2.2078,2.9179,.4785;-1.8094,2.0532,-1.7849;1.2811,-2.7572,-1.5434;1.1625,.9329,-1.6898;1.5738,2.3082,.3023;2.1105,1.2334,2.4598;2.2874,-1.2323,2.6327;1.801,-2.6446,.6862;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.024500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.123457</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.030000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.420000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.580000</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">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">869</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-ON(X) (HFX calculated with O(N))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">869</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">C12H12N2S_opt_orca</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">2</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">112</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">252</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1103.8760897854 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">COSX micro iterations for RIJONX calc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.581e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.009 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">0.006 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.015 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.024500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.123457</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.030000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.420000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.580000</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">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">869</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-ON(X) (HFX calculated with O(N))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">869</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">C12H12N2S_opt_orca</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">2</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">112</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">252</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1103.9169719262 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">COSX micro iterations for RIJONX calc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.583e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.009 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">0.006 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.016 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-1.1329384" y3="-0.40504705" z3="-2.36044947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a2" x3="-1.37437799" y3="0.03086822" z3="-1.09658985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a3" x3="-1.31337437" y3="-0.84048159" z3="0.02498517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.54586383" y3="-0.33082258" z3="1.2822247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a5" x3="-1.82636591" y3="1.02342311" z3="1.445892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a6" x3="-1.9433454" y3="1.87921334" z3="0.33429834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a7" x3="-1.72810049" y3="1.39742151" z3="-0.92549068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="S" id="a8" x3="-0.06088659" y3="-1.56200573" z3="-2.88378315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="N" id="a9" x3="1.0460057" y3="-1.77093894" z3="-1.66016292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C" id="a10" x3="1.33748267" y3="-0.95580999" z3="-0.61303918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.29171683" y3="0.46143777" z3="-0.72381365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a12" x3="1.57192457" y3="1.23004014" z3="0.38344938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.88872229" y3="0.62114115" z3="1.59487557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.992815" y3="-0.77942297" z3="1.69577413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.72788176" y3="-1.565548" z3="0.61093272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H" id="a16" x3="-1.37447557" y3="0.23934216" z3="-3.11405591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a17" x3="-1.20792906" y3="-1.90917621" z3="-0.11363403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a18" x3="-1.53832798" y3="-0.9905795" z3="2.13879218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a19" x3="-2.00940025" y3="1.41531786" z3="2.43824052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a20" x3="-2.20784173" y3="2.91793007" z3="0.47849846">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.80938667" y3="2.05322258" z3="-1.78486075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a22" x3="1.28108444" y3="-2.75715949" z3="-1.54337104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.16250682" y3="0.93294747" z3="-1.68975627">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a24" x3="1.57375607" y3="2.30817628" z3="0.30225694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a25" x3="2.11045845" y3="1.23336574" z3="2.45981008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a26" x3="2.28737932" y3="-1.23226553" z3="2.63273951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H" id="a27" x3="1.8009803" y3="-2.64458982" z3="0.68623719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N2S">
                           <atomArray count="12 12 2 1" elementType="C H N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.20679999999993</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1329,-.405,-2.3604;-1.3744,.0309,-1.0966;-1.3134,-.8405,.025;-1.5459,-.3308,1.2822;-1.8264,1.0234,1.4459;-1.9433,1.8792,.3343;-1.7281,1.3974,-.9255;-.0609,-1.562,-2.8838;1.046,-1.7709,-1.6602;1.3375,-.9558,-.613;1.2917,.4614,-.7238;1.5719,1.23,.3834;1.8887,.6211,1.5949;1.9928,-.7794,1.6958;1.7279,-1.5655,.6109;-1.3745,.2393,-3.1141;-1.2079,-1.9092,-.1136;-1.5383,-.9906,2.1388;-2.0094,1.4153,2.4382;-2.2078,2.9179,.4785;-1.8094,2.0532,-1.7849;1.2811,-2.7572,-1.5434;1.1625,.9329,-1.6898;1.5738,2.3082,.3023;2.1105,1.2334,2.4598;2.2874,-1.2323,2.6327;1.801,-2.6446,.6862;</scalar>
</formula>
</molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">Opt RIJCOSX PBEh-3c</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">xyzfile=True</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 250</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Print[P_Hirshfeld] = 1</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">4800</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 8</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="N" id="a1" x3="-1.12004" y3="-0.384251" z3="-2.349178"/>
                        <atom elementType="C" id="a2" x3="-1.394156" y3="0.021421" z3="-1.081699"/>
                        <atom elementType="C" id="a3" x3="-1.396038" y3="-0.883512" z3="0.014838"/>
                        <atom elementType="C" id="a4" x3="-1.655867" y3="-0.403993" z3="1.278655"/>
                        <atom elementType="C" id="a5" x3="-1.903039" y3="0.952402" z3="1.473626"/>
                        <atom elementType="C" id="a6" x3="-1.960128" y3="1.842812" z3="0.38474"/>
                        <atom elementType="C" id="a7" x3="-1.716892" y3="1.391774" z3="-0.88139"/>
                        <atom elementType="S" id="a8" x3="-0.059908" y3="-1.553632" z3="-2.870115"/>
                        <atom elementType="N" id="a9" x3="1.038419" y3="-1.774564" z3="-1.641175"/>
                        <atom elementType="C" id="a10" x3="1.363723" y3="-0.941023" z3="-0.619012"/>
                        <atom elementType="C" id="a11" x3="1.383234" y3="0.472494" z3="-0.775234"/>
                        <atom elementType="C" id="a12" x3="1.683824" y3="1.263262" z3="0.310792"/>
                        <atom elementType="C" id="a13" x3="1.959217" y3="0.680106" z3="1.544756"/>
                        <atom elementType="C" id="a14" x3="2.002606" y3="-0.719778" z3="1.690394"/>
                        <atom elementType="C" id="a15" x3="1.716136" y3="-1.527963" z3="0.627437"/>
                        <atom elementType="H" id="a16" x3="-1.320691" y3="0.286591" z3="-3.091679"/>
                        <atom elementType="H" id="a17" x3="-1.316266" y3="-1.950265" z3="-0.152502"/>
                        <atom elementType="H" id="a18" x3="-1.69411" y3="-1.08793" z3="2.11509"/>
                        <atom elementType="H" id="a19" x3="-2.105299" y3="1.32097" z3="2.471021"/>
                        <atom elementType="H" id="a20" x3="-2.200003" y3="2.884088" z3="0.551463"/>
                        <atom elementType="H" id="a21" x3="-1.751414" y3="2.074154" z3="-1.722923"/>
                        <atom elementType="H" id="a22" x3="1.227472" y3="-2.766392" z3="-1.492725"/>
                        <atom elementType="H" id="a23" x3="1.284764" y3="0.917666" z3="-1.75707"/>
                        <atom elementType="H" id="a24" x3="1.733092" y3="2.33717" z3="0.196025"/>
                        <atom elementType="H" id="a25" x3="2.195647" y3="1.309239" z3="2.393327"/>
                        <atom elementType="H" id="a26" x3="2.266107" y3="-1.154721" z3="2.644876"/>
                        <atom elementType="H" id="a27" x3="1.73971" y3="-2.606127" z3="0.737664"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a24" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a25" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a15 a27" order="S"/>
                     </bondArray>
                     <formula concise="C12H12N2S">
                        <atomArray count="12 12 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">204.20679999999993</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.12,-.3843,-2.3492;-1.3942,.0214,-1.0817;-1.396,-.8835,.0148;-1.6559,-.404,1.2787;-1.903,.9524,1.4736;-1.9601,1.8428,.3847;-1.7169,1.3918,-.8814;-.0599,-1.5536,-2.8701;1.0384,-1.7746,-1.6412;1.3637,-.941,-.619;1.3832,.4725,-.7752;1.6838,1.2633,.3108;1.9592,.6801,1.5448;2.0026,-.7198,1.6904;1.7161,-1.528,.6274;-1.3207,.2866,-3.0917;-1.3163,-1.9503,-.1525;-1.6941,-1.0879,2.1151;-2.1053,1.321,2.471;-2.2,2.8841,.5515;-1.7514,2.0742,-1.7229;1.2275,-2.7664,-1.4927;1.2848,.9177,-1.7571;1.7331,2.3372,.196;2.1956,1.3092,2.3933;2.2661,-1.1547,2.6449;1.7397,-2.6061,.7377;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-1.128832" y3="-0.399258" z3="-2.355494"/>
                        <atom elementType="C" id="a2" x3="-1.375399" y3="0.036074" z3="-1.092152"/>
                        <atom elementType="C" id="a3" x3="-1.320987" y3="-0.83561" z3="0.029571"/>
                        <atom elementType="C" id="a4" x3="-1.571321" y3="-0.328548" z3="1.284568"/>
                        <atom elementType="C" id="a5" x3="-1.863058" y3="1.023591" z3="1.44639"/>
                        <atom elementType="C" id="a6" x3="-1.969134" y3="1.880332" z3="0.334608"/>
                        <atom elementType="C" id="a7" x3="-1.735733" y3="1.401237" z3="-0.923049"/>
                        <atom elementType="S" id="a8" x3="-0.061133" y3="-1.56063" z3="-2.878961"/>
                        <atom elementType="N" id="a9" x3="1.047908" y3="-1.77352" z3="-1.658231"/>
                        <atom elementType="C" id="a10" x3="1.34671" y3="-0.958508" z3="-0.613287"/>
                        <atom elementType="C" id="a11" x3="1.306895" y3="0.458622" z3="-0.725826"/>
                        <atom elementType="C" id="a12" x3="1.596589" y3="1.22739" z3="0.378761"/>
                        <atom elementType="C" id="a13" x3="1.918087" y3="0.618627" z3="1.589172"/>
                        <atom elementType="C" id="a14" x3="2.014826" y3="-0.782203" z3="1.691857"/>
                        <atom elementType="C" id="a15" x3="1.739728" y3="-1.56853" z3="0.609685"/>
                        <atom elementType="H" id="a16" x3="-1.369251" y3="0.244926" z3="-3.109678"/>
                        <atom elementType="H" id="a17" x3="-1.209071" y3="-1.903628" z3="-0.109073"/>
                        <atom elementType="H" id="a18" x3="-1.570389" y3="-0.989181" z3="2.140398"/>
                        <atom elementType="H" id="a19" x3="-2.063189" y3="1.41284" z3="2.436563"/>
                        <atom elementType="H" id="a20" x3="-2.241601" y3="2.917227" z3="0.476744"/>
                        <atom elementType="H" id="a21" x3="-1.812015" y3="2.05712" z3="-1.782717"/>
                        <atom elementType="H" id="a22" x3="1.278282" y3="-2.760727" z3="-1.540618"/>
                        <atom elementType="H" id="a23" x3="1.173851" y3="0.92906" z3="-1.691733"/>
                        <atom elementType="H" id="a24" x3="1.602674" y3="2.305366" z3="0.296164"/>
                        <atom elementType="H" id="a25" x3="2.146397" y3="1.230782" z3="2.452281"/>
                        <atom elementType="H" id="a26" x3="2.31169" y3="-1.235095" z3="2.628021"/>
                        <atom elementType="H" id="a27" x3="1.807576" y3="-2.647756" z3="0.686036"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a24" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a25" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a15 a27" order="S"/>
                     </bondArray>
                     <formula concise="C12H12N2S">
                        <atomArray count="12 12 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">204.20679999999993</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1288,-.3993,-2.3555;-1.3754,.0361,-1.0922;-1.321,-.8356,.0296;-1.5713,-.3285,1.2846;-1.8631,1.0236,1.4464;-1.9691,1.8803,.3346;-1.7357,1.4012,-.923;-.0611,-1.5606,-2.879;1.0479,-1.7735,-1.6582;1.3467,-.9585,-.6133;1.3069,.4586,-.7258;1.5966,1.2274,.3788;1.9181,.6186,1.5892;2.0148,-.7822,1.6919;1.7397,-1.5685,.6097;-1.3693,.2449,-3.1097;-1.2091,-1.9036,-.1091;-1.5704,-.9892,2.1404;-2.0632,1.4128,2.4366;-2.2416,2.9172,.4767;-1.812,2.0571,-1.7827;1.2783,-2.7607,-1.5406;1.1739,.9291,-1.6917;1.6027,2.3054,.2962;2.1464,1.2308,2.4523;2.3117,-1.2351,2.628;1.8076,-2.6478,.686;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-1.128495" y3="-0.406018" z3="-2.361289"/>
                        <atom elementType="C" id="a2" x3="-1.363958" y3="0.024054" z3="-1.094038"/>
                        <atom elementType="C" id="a3" x3="-1.299173" y3="-0.853129" z3="0.022856"/>
                        <atom elementType="C" id="a4" x3="-1.519353" y3="-0.348774" z3="1.284588"/>
                        <atom elementType="C" id="a5" x3="-1.794137" y3="1.005376" z3="1.457128"/>
                        <atom elementType="C" id="a6" x3="-1.912963" y3="1.86768" z3="0.35089"/>
                        <atom elementType="C" id="a7" x3="-1.708219" y3="1.391716" z3="-0.913016"/>
                        <atom elementType="S" id="a8" x3="-0.058817" y3="-1.561355" z3="-2.891721"/>
                        <atom elementType="N" id="a9" x3="1.043371" y3="-1.770618" z3="-1.664866"/>
                        <atom elementType="C" id="a10" x3="1.330262" y3="-0.950436" z3="-0.620364"/>
                        <atom elementType="C" id="a11" x3="1.293026" y3="0.466208" z3="-0.741288"/>
                        <atom elementType="C" id="a12" x3="1.558497" y3="1.241209" z3="0.365103"/>
                        <atom elementType="C" id="a13" x3="1.853765" y3="0.639087" z3="1.585262"/>
                        <atom elementType="C" id="a14" x3="1.948952" y3="-0.761107" z3="1.697352"/>
                        <atom elementType="C" id="a15" x3="1.697844" y3="-1.553633" z3="0.613665"/>
                        <atom elementType="H" id="a16" x3="-1.368333" y3="0.243914" z3="-3.110755"/>
                        <atom elementType="H" id="a17" x3="-1.198568" y3="-1.921312" z3="-0.122197"/>
                        <atom elementType="H" id="a18" x3="-1.506127" y3="-1.012357" z3="2.137959"/>
                        <atom elementType="H" id="a19" x3="-1.967684" y3="1.39339" z3="2.452606"/>
                        <atom elementType="H" id="a20" x3="-2.169527" y3="2.907229" z3="0.502654"/>
                        <atom elementType="H" id="a21" x3="-1.789601" y3="2.052851" z3="-1.768115"/>
                        <atom elementType="H" id="a22" x3="1.266972" y3="-2.758297" z3="-1.537922"/>
                        <atom elementType="H" id="a23" x3="1.179265" y3="0.931154" z3="-1.712157"/>
                        <atom elementType="H" id="a24" x3="1.565099" y3="2.318709" z3="0.277098"/>
                        <atom elementType="H" id="a25" x3="2.061689" y3="1.255685" z3="2.450212"/>
                        <atom elementType="H" id="a26" x3="2.224503" y3="-1.208766" z3="2.642471"/>
                        <atom elementType="H" id="a27" x3="1.76181" y3="-2.632461" z3="0.697884"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a24" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a25" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a15 a27" order="S"/>
                     </bondArray>
                     <formula concise="C12H12N2S">
                        <atomArray count="12 12 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">204.20679999999993</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1285,-.406,-2.3613;-1.364,.0241,-1.094;-1.2992,-.8531,.0229;-1.5194,-.3488,1.2846;-1.7941,1.0054,1.4571;-1.913,1.8677,.3509;-1.7082,1.3917,-.913;-.0588,-1.5614,-2.8917;1.0434,-1.7706,-1.6649;1.3303,-.9504,-.6204;1.293,.4662,-.7413;1.5585,1.2412,.3651;1.8538,.6391,1.5853;1.949,-.7611,1.6974;1.6978,-1.5536,.6137;-1.3683,.2439,-3.1108;-1.1986,-1.9213,-.1222;-1.5061,-1.0124,2.138;-1.9677,1.3934,2.4526;-2.1695,2.9072,.5027;-1.7896,2.0529,-1.7681;1.267,-2.7583,-1.5379;1.1793,.9312,-1.7122;1.5651,2.3187,.2771;2.0617,1.2557,2.4502;2.2245,-1.2088,2.6425;1.7618,-2.6325,.6979;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-1.130992" y3="-0.408074" z3="-2.358447"/>
                        <atom elementType="C" id="a2" x3="-1.373842" y3="0.027729" z3="-1.094801"/>
                        <atom elementType="C" id="a3" x3="-1.324369" y3="-0.845246" z3="0.026235"/>
                        <atom elementType="C" id="a4" x3="-1.55239" y3="-0.334114" z3="1.283799"/>
                        <atom elementType="C" id="a5" x3="-1.819469" y3="1.022576" z3="1.448301"/>
                        <atom elementType="C" id="a6" x3="-1.92663" y3="1.880303" z3="0.337212"/>
                        <atom elementType="C" id="a7" x3="-1.714701" y3="1.397533" z3="-0.92275"/>
                        <atom elementType="S" id="a8" x3="-0.063915" y3="-1.570156" z3="-2.881228"/>
                        <atom elementType="N" id="a9" x3="1.050047" y3="-1.772075" z3="-1.662944"/>
                        <atom elementType="C" id="a10" x3="1.339019" y3="-0.955339" z3="-0.616246"/>
                        <atom elementType="C" id="a11" x3="1.281854" y3="0.46161" z3="-0.72563"/>
                        <atom elementType="C" id="a12" x3="1.555048" y3="1.231516" z3="0.382448"/>
                        <atom elementType="C" id="a13" x3="1.876868" y3="0.624066" z3="1.593299"/>
                        <atom elementType="C" id="a14" x3="1.9938" y3="-0.775439" z3="1.692489"/>
                        <atom elementType="C" id="a15" x3="1.735656" y3="-1.562817" z3="0.606812"/>
                        <atom elementType="H" id="a16" x3="-1.36488" y3="0.239863" z3="-3.111452"/>
                        <atom elementType="H" id="a17" x3="-1.230072" y3="-1.914722" z3="-0.113509"/>
                        <atom elementType="H" id="a18" x3="-1.55065" y3="-0.994114" z3="2.140092"/>
                        <atom elementType="H" id="a19" x3="-1.998455" y3="1.415953" z3="2.440702"/>
                        <atom elementType="H" id="a20" x3="-2.179691" y3="2.921697" z3="0.482254"/>
                        <atom elementType="H" id="a21" x3="-1.786731" y3="2.05505" z3="-1.781509"/>
                        <atom elementType="H" id="a22" x3="1.290856" y3="-2.756929" z3="-1.546344"/>
                        <atom elementType="H" id="a23" x3="1.146887" y3="0.932363" z3="-1.691077"/>
                        <atom elementType="H" id="a24" x3="1.546597" y3="2.309676" z3="0.302695"/>
                        <atom elementType="H" id="a25" x3="2.091426" y3="1.236874" z3="2.459418"/>
                        <atom elementType="H" id="a26" x3="2.291776" y3="-1.226537" z3="2.629161"/>
                        <atom elementType="H" id="a27" x3="1.817051" y3="-2.641248" z3="0.681024"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a24" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a25" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a15 a27" order="S"/>
                     </bondArray>
                     <formula concise="C12H12N2S">
                        <atomArray count="12 12 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">204.20679999999993</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.131,-.4081,-2.3584;-1.3738,.0277,-1.0948;-1.3244,-.8452,.0262;-1.5524,-.3341,1.2838;-1.8195,1.0226,1.4483;-1.9266,1.8803,.3372;-1.7147,1.3975,-.9227;-.0639,-1.5702,-2.8812;1.05,-1.7721,-1.6629;1.339,-.9553,-.6162;1.2819,.4616,-.7256;1.555,1.2315,.3824;1.8769,.6241,1.5933;1.9938,-.7754,1.6925;1.7357,-1.5628,.6068;-1.3649,.2399,-3.1115;-1.2301,-1.9147,-.1135;-1.5507,-.9941,2.1401;-1.9985,1.416,2.4407;-2.1797,2.9217,.4823;-1.7867,2.0551,-1.7815;1.2909,-2.7569,-1.5463;1.1469,.9324,-1.6911;1.5466,2.3097,.3027;2.0914,1.2369,2.4594;2.2918,-1.2265,2.6292;1.8171,-2.6412,.681;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-1.146285" y3="-0.399907" z3="-2.362097"/>
                        <atom elementType="C" id="a2" x3="-1.393374" y3="0.041248" z3="-1.10127"/>
                        <atom elementType="C" id="a3" x3="-1.292705" y3="-0.81328" z3="0.030322"/>
                        <atom elementType="C" id="a4" x3="-1.536671" y3="-0.297265" z3="1.282738"/>
                        <atom elementType="C" id="a5" x3="-1.867476" y3="1.047332" z3="1.432019"/>
                        <atom elementType="C" id="a6" x3="-2.029055" y3="1.882929" z3="0.310658"/>
                        <atom elementType="C" id="a7" x3="-1.80321" y3="1.394184" z3="-0.944394"/>
                        <atom elementType="S" id="a8" x3="-0.049052" y3="-1.533207" z3="-2.888667"/>
                        <atom elementType="N" id="a9" x3="1.049268" y3="-1.762281" z3="-1.659027"/>
                        <atom elementType="C" id="a10" x3="1.35449" y3="-0.958506" z3="-0.607293"/>
                        <atom elementType="C" id="a11" x3="1.343431" y3="0.460157" z3="-0.710077"/>
                        <atom elementType="C" id="a12" x3="1.63978" y3="1.215285" z3="0.402182"/>
                        <atom elementType="C" id="a13" x3="1.937707" y3="0.592017" z3="1.611191"/>
                        <atom elementType="C" id="a14" x3="2.013581" y3="-0.810999" z3="1.70279"/>
                        <atom elementType="C" id="a15" x3="1.733665" y3="-1.584061" z3="0.612623"/>
                        <atom elementType="H" id="a16" x3="-1.419553" y3="0.22635" z3="-3.12003"/>
                        <atom elementType="H" id="a17" x3="-1.146246" y3="-1.878703" z3="-0.096608"/>
                        <atom elementType="H" id="a18" x3="-1.497025" y3="-0.945165" z3="2.147428"/>
                        <atom elementType="H" id="a19" x3="-2.058227" y3="1.444432" z3="2.420787"/>
                        <atom elementType="H" id="a20" x3="-2.335793" y3="2.911447" z3="0.44399"/>
                        <atom elementType="H" id="a21" x3="-1.919019" y3="2.034402" z3="-1.8115"/>
                        <atom elementType="H" id="a22" x3="1.270047" y3="-2.752262" z3="-1.546728"/>
                        <atom elementType="H" id="a23" x3="1.229402" y3="0.939405" z3="-1.674126"/>
                        <atom elementType="H" id="a24" x3="1.667887" y3="2.293518" z3="0.32733"/>
                        <atom elementType="H" id="a25" x3="2.171239" y3="1.19363" z3="2.48044"/>
                        <atom elementType="H" id="a26" x3="2.298186" y3="-1.275889" z3="2.636929"/>
                        <atom elementType="H" id="a27" x3="1.785108" y3="-2.664811" z3="0.680389"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a24" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a25" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a15 a27" order="S"/>
                     </bondArray>
                     <formula concise="C12H12N2S">
                        <atomArray count="12 12 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">204.20679999999993</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1463,-.3999,-2.3621;-1.3934,.0412,-1.1013;-1.2927,-.8133,.0303;-1.5367,-.2973,1.2827;-1.8675,1.0473,1.432;-2.0291,1.8829,.3107;-1.8032,1.3942,-.9444;-.0491,-1.5332,-2.8887;1.0493,-1.7623,-1.659;1.3545,-.9585,-.6073;1.3434,.4602,-.7101;1.6398,1.2153,.4022;1.9377,.592,1.6112;2.0136,-.811,1.7028;1.7337,-1.5841,.6126;-1.4196,.2263,-3.12;-1.1462,-1.8787,-.0966;-1.497,-.9452,2.1474;-2.0582,1.4444,2.4208;-2.3358,2.9114,.444;-1.919,2.0344,-1.8115;1.27,-2.7523,-1.5467;1.2294,.9394,-1.6741;1.6679,2.2935,.3273;2.1712,1.1936,2.4804;2.2982,-1.2759,2.6369;1.7851,-2.6648,.6804;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-1.128429" y3="-0.400849" z3="-2.357104"/>
                        <atom elementType="C" id="a2" x3="-1.372686" y3="0.033215" z3="-1.09302"/>
                        <atom elementType="C" id="a3" x3="-1.315012" y3="-0.839526" z3="0.027742"/>
                        <atom elementType="C" id="a4" x3="-1.555994" y3="-0.332543" z3="1.284582"/>
                        <atom elementType="C" id="a5" x3="-1.841914" y3="1.020439" z3="1.449017"/>
                        <atom elementType="C" id="a6" x3="-1.954327" y3="1.877791" z3="0.338181"/>
                        <atom elementType="C" id="a7" x3="-1.730302" y3="1.398859" z3="-0.921162"/>
                        <atom elementType="S" id="a8" x3="-0.059568" y3="-1.560197" z3="-2.882726"/>
                        <atom elementType="N" id="a9" x3="1.047747" y3="-1.772904" z3="-1.660441"/>
                        <atom elementType="C" id="a10" x3="1.343306" y3="-0.956966" z3="-0.615252"/>
                        <atom elementType="C" id="a11" x3="1.303891" y3="0.459992" z3="-0.72967"/>
                        <atom elementType="C" id="a12" x3="1.585107" y3="1.230185" z3="0.376044"/>
                        <atom elementType="C" id="a13" x3="1.897715" y3="0.622896" z3="1.589516"/>
                        <atom elementType="C" id="a14" x3="1.9962" y3="-0.777723" z3="1.693973"/>
                        <atom elementType="C" id="a15" x3="1.729674" y3="-1.565446" z3="0.610654"/>
                        <atom elementType="H" id="a16" x3="-1.369529" y3="0.244328" z3="-3.11026"/>
                        <atom elementType="H" id="a17" x3="-1.207236" y3="-1.907716" z3="-0.112676"/>
                        <atom elementType="H" id="a18" x3="-1.551228" y3="-0.99353" z3="2.140118"/>
                        <atom elementType="H" id="a19" x3="-2.032693" y3="1.410238" z3="2.440743"/>
                        <atom elementType="H" id="a20" x3="-2.223258" y3="2.915277" z3="0.482734"/>
                        <atom elementType="H" id="a21" x3="-1.809834" y3="2.055417" z3="-1.780019"/>
                        <atom elementType="H" id="a22" x3="1.276705" y3="-2.760247" z3="-1.541032"/>
                        <atom elementType="H" id="a23" x3="1.176747" y3="0.928815" z3="-1.697167"/>
                        <atom elementType="H" id="a24" x3="1.591158" y3="2.308072" z3="0.292333"/>
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                        <atom elementType="H" id="a27" x3="1.797857" y3="-2.644553" z3="0.688433"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a24" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a25" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a15 a27" order="S"/>
                     </bondArray>
                     <formula concise="C12H12N2S">
                        <atomArray count="12 12 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">204.20679999999993</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1284,-.4008,-2.3571;-1.3727,.0332,-1.093;-1.315,-.8395,.0277;-1.556,-.3325,1.2846;-1.8419,1.0204,1.449;-1.9543,1.8778,.3382;-1.7303,1.3989,-.9212;-.0596,-1.5602,-2.8827;1.0477,-1.7729,-1.6604;1.3433,-.957,-.6153;1.3039,.46,-.7297;1.5851,1.2302,.376;1.8977,.6229,1.5895;1.9962,-.7777,1.694;1.7297,-1.5654,.6107;-1.3695,.2443,-3.1103;-1.2072,-1.9077,-.1127;-1.5512,-.9935,2.1401;-2.0327,1.4102,2.4407;-2.2233,2.9153,.4827;-1.8098,2.0554,-1.78;1.2767,-2.7602,-1.541;1.1767,.9288,-1.6972;1.5912,2.3081,.2923;2.1188,1.236,2.4538;2.2872,-1.2293,2.6326;1.7979,-2.6446,.6884;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-1.132513" y3="-0.405954" z3="-2.360232"/>
                        <atom elementType="C" id="a2" x3="-1.374806" y3="0.028759" z3="-1.096208"/>
                        <atom elementType="C" id="a3" x3="-1.314553" y3="-0.843191" z3="0.025065"/>
                        <atom elementType="C" id="a4" x3="-1.543625" y3="-0.333529" z3="1.282999"/>
                        <atom elementType="C" id="a5" x3="-1.821883" y3="1.020947" z3="1.44765"/>
                        <atom elementType="C" id="a6" x3="-1.939178" y3="1.877304" z3="0.33646"/>
                        <atom elementType="C" id="a7" x3="-1.72641" y3="1.395852" z3="-0.923831"/>
                        <atom elementType="S" id="a8" x3="-0.059931" y3="-1.561958" z3="-2.885056"/>
                        <atom elementType="N" id="a9" x3="1.047339" y3="-1.770298" z3="-1.661655"/>
                        <atom elementType="C" id="a10" x3="1.3380" y3="-0.954449" z3="-0.614718"/>
                        <atom elementType="C" id="a11" x3="1.293408" y3="0.462806" z3="-0.726438"/>
                        <atom elementType="C" id="a12" x3="1.570533" y3="1.232065" z3="0.38109"/>
                        <atom elementType="C" id="a13" x3="1.883153" y3="0.623751" z3="1.593931"/>
                        <atom elementType="C" id="a14" x3="1.987032" y3="-0.776607" z3="1.69581"/>
                        <atom elementType="C" id="a15" x3="1.725319" y3="-1.563434" z3="0.610605"/>
                        <atom elementType="H" id="a16" x3="-1.372761" y3="0.239852" z3="-3.113043"/>
                        <atom elementType="H" id="a17" x3="-1.211225" y3="-1.911867" z3="-0.114716"/>
                        <atom elementType="H" id="a18" x3="-1.534255" y3="-0.993167" z3="2.139537"/>
                        <atom elementType="H" id="a19" x3="-2.001878" y3="1.413243" z3="2.440325"/>
                        <atom elementType="H" id="a20" x3="-2.20109" y3="2.916475" z3="0.481774"/>
                        <atom elementType="H" id="a21" x3="-1.80675" y3="2.05219" z3="-1.782766"/>
                        <atom elementType="H" id="a22" x3="1.280918" y3="-2.756669" z3="-1.543153"/>
                        <atom elementType="H" id="a23" x3="1.166289" y3="0.932927" z3="-1.693256"/>
                        <atom elementType="H" id="a24" x3="1.572519" y3="2.31012" z3="0.29945"/>
                        <atom elementType="H" id="a25" x3="2.100546" y3="1.235997" z3="2.459752"/>
                        <atom elementType="H" id="a26" x3="2.278344" y3="-1.228765" z3="2.634069"/>
                        <atom elementType="H" id="a27" x3="1.797556" y3="-2.642399" z3="0.686554"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a24" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a25" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a15 a27" order="S"/>
                     </bondArray>
                     <formula concise="C12H12N2S">
                        <atomArray count="12 12 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">204.20679999999993</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1325,-.406,-2.3602;-1.3748,.0288,-1.0962;-1.3146,-.8432,.0251;-1.5436,-.3335,1.283;-1.8219,1.0209,1.4477;-1.9392,1.8773,.3365;-1.7264,1.3959,-.9238;-.0599,-1.562,-2.8851;1.0473,-1.7703,-1.6617;1.338,-.9544,-.6147;1.2934,.4628,-.7264;1.5705,1.2321,.3811;1.8832,.6238,1.5939;1.987,-.7766,1.6958;1.7253,-1.5634,.6106;-1.3728,.2399,-3.113;-1.2112,-1.9119,-.1147;-1.5343,-.9932,2.1395;-2.0019,1.4132,2.4403;-2.2011,2.9165,.4818;-1.8068,2.0522,-1.7828;1.2809,-2.7567,-1.5432;1.1663,.9329,-1.6933;1.5725,2.3101,.2994;2.1005,1.236,2.4598;2.2783,-1.2288,2.6341;1.7976,-2.6424,.6866;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-1.130737" y3="-0.404439" z3="-2.358637"/>
                        <atom elementType="C" id="a2" x3="-1.372826" y3="0.030233" z3="-1.094451"/>
                        <atom elementType="C" id="a3" x3="-1.312925" y3="-0.841888" z3="0.026744"/>
                        <atom elementType="C" id="a4" x3="-1.545145" y3="-0.332988" z3="1.284432"/>
                        <atom elementType="C" id="a5" x3="-1.82508" y3="1.021129" z3="1.44913"/>
                        <atom elementType="C" id="a6" x3="-1.941803" y3="1.877656" z3="0.33802"/>
                        <atom elementType="C" id="a7" x3="-1.726452" y3="1.396868" z3="-0.922104"/>
                        <atom elementType="S" id="a8" x3="-0.059993" y3="-1.561964" z3="-2.884558"/>
                        <atom elementType="N" id="a9" x3="1.048537" y3="-1.771525" z3="-1.662589"/>
                        <atom elementType="C" id="a10" x3="1.340692" y3="-0.955536" z3="-0.61639"/>
                        <atom elementType="C" id="a11" x3="1.29736" y3="0.461581" z3="-0.729223"/>
                        <atom elementType="C" id="a12" x3="1.572396" y3="1.231365" z3="0.378372"/>
                        <atom elementType="C" id="a13" x3="1.882424" y3="0.623587" z3="1.592204"/>
                        <atom elementType="C" id="a14" x3="1.986336" y3="-0.776759" z3="1.694933"/>
                        <atom elementType="C" id="a15" x3="1.726333" y3="-1.564075" z3="0.609721"/>
                        <atom elementType="H" id="a16" x3="-1.372005" y3="0.240964" z3="-3.1115"/>
                        <atom elementType="H" id="a17" x3="-1.208404" y3="-1.910445" z3="-0.11333"/>
                        <atom elementType="H" id="a18" x3="-1.536791" y3="-0.992972" z3="2.140709"/>
                        <atom elementType="H" id="a19" x3="-2.00719" y3="1.412842" z3="2.441646"/>
                        <atom elementType="H" id="a20" x3="-2.205863" y3="2.916301" z3="0.483222"/>
                        <atom elementType="H" id="a21" x3="-1.807405" y3="2.053109" z3="-1.781055"/>
                        <atom elementType="H" id="a22" x3="1.280217" y3="-2.758244" z3="-1.543401"/>
                        <atom elementType="H" id="a23" x3="1.171711" y3="0.931077" z3="-1.696553"/>
                        <atom elementType="H" id="a24" x3="1.574809" y3="2.309378" z3="0.29614"/>
                        <atom elementType="H" id="a25" x3="2.098193" y3="1.236243" z3="2.458147"/>
                        <atom elementType="H" id="a26" x3="2.275905" y3="-1.228462" z3="2.633953"/>
                        <atom elementType="H" id="a27" x3="1.797804" y3="-2.643035" z3="0.686418"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a24" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a25" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a15 a27" order="S"/>
                     </bondArray>
                     <formula concise="C12H12N2S">
                        <atomArray count="12 12 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">204.20679999999993</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1307,-.4044,-2.3586;-1.3728,.0302,-1.0945;-1.3129,-.8419,.0267;-1.5451,-.333,1.2844;-1.8251,1.0211,1.4491;-1.9418,1.8777,.338;-1.7265,1.3969,-.9221;-.06,-1.562,-2.8846;1.0485,-1.7715,-1.6626;1.3407,-.9555,-.6164;1.2974,.4616,-.7292;1.5724,1.2314,.3784;1.8824,.6236,1.5922;1.9863,-.7768,1.6949;1.7263,-1.5641,.6097;-1.372,.241,-3.1115;-1.2084,-1.9104,-.1133;-1.5368,-.993,2.1407;-2.0072,1.4128,2.4416;-2.2059,2.9163,.4832;-1.8074,2.0531,-1.7811;1.2802,-2.7582,-1.5434;1.1717,.9311,-1.6966;1.5748,2.3094,.2961;2.0982,1.2362,2.4581;2.2759,-1.2285,2.634;1.7978,-2.643,.6864;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-1.130865" y3="-0.404095" z3="-2.358997"/>
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                        <atom elementType="C" id="a3" x3="-1.313984" y3="-0.842099" z3="0.026056"/>
                        <atom elementType="C" id="a4" x3="-1.546332" y3="-0.333498" z3="1.283817"/>
                        <atom elementType="C" id="a5" x3="-1.825918" y3="1.020693" z3="1.448817"/>
                        <atom elementType="C" id="a6" x3="-1.942585" y3="1.877486" z3="0.337863"/>
                        <atom elementType="C" id="a7" x3="-1.727169" y3="1.396962" z3="-0.922331"/>
                        <atom elementType="S" id="a8" x3="-0.059891" y3="-1.56166" z3="-2.884366"/>
                        <atom elementType="N" id="a9" x3="1.047949" y3="-1.771499" z3="-1.661722"/>
                        <atom elementType="C" id="a10" x3="1.340239" y3="-0.955485" z3="-0.615588"/>
                        <atom elementType="C" id="a11" x3="1.297309" y3="0.461617" z3="-0.728641"/>
                        <atom elementType="C" id="a12" x3="1.573757" y3="1.231501" z3="0.37852"/>
                        <atom elementType="C" id="a13" x3="1.884418" y3="0.623847" z3="1.592256"/>
                        <atom elementType="C" id="a14" x3="1.987697" y3="-0.776537" z3="1.695231"/>
                        <atom elementType="C" id="a15" x3="1.72645" y3="-1.563953" z3="0.610411"/>
                        <atom elementType="H" id="a16" x3="-1.371567" y3="0.241475" z3="-3.111896"/>
                        <atom elementType="H" id="a17" x3="-1.209583" y3="-1.910639" z3="-0.114365"/>
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                        <atom elementType="H" id="a19" x3="-2.008134" y3="1.412189" z3="2.441428"/>
                        <atom elementType="H" id="a20" x3="-2.206734" y3="2.916087" z3="0.483273"/>
                        <atom elementType="H" id="a21" x3="-1.808119" y3="2.053349" z3="-1.781182"/>
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                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a16" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a18" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a21" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a22" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a24" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a25" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a26" order="S"/>
                        <bond atomRefs2="a15 a27" order="S"/>
                     </bondArray>
                     <formula concise="C12H12N2S">
                        <atomArray count="12 12 2 1" elementType="C H N S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">204.20679999999993</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1309,-.4041,-2.359;-1.3735,.0303,-1.0949;-1.314,-.8421,.0261;-1.5463,-.3335,1.2838;-1.8259,1.0207,1.4488;-1.9426,1.8775,.3379;-1.7272,1.397,-.9223;-.0599,-1.5617,-2.8844;1.0479,-1.7715,-1.6617;1.3402,-.9555,-.6156;1.2973,.4616,-.7286;1.5738,1.2315,.3785;1.8844,.6238,1.5923;1.9877,-.7765,1.6952;1.7265,-1.564,.6104;-1.3716,.2415,-3.1119;-1.2096,-1.9106,-.1144;-1.5385,-.9938,2.1399;-2.0081,1.4122,2.4414;-2.2067,2.9161,.4833;-1.8081,2.0533,-1.7812;1.2796,-2.7582,-1.5426;1.1713,.9309,-1.6961;1.5769,2.3095,.296;2.1013,1.2366,2.4579;2.278,-1.2282,2.6341;1.7979,-2.6429,.6872;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759833514501</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.758916628954</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759819423576</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759768705063</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759810028079</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759456149073</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759837368523</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759836093202</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759839728013</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759839460976</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="27">N C C C C C C S N C C C C C C H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="27">-0.242332 0.026729 -0.087728 -0.099007 -0.008779 -0.078983 -0.091788 0.717465 -0.242157 0.027299 -0.087233 -0.099571 -0.008196 -0.078637 -0.091787 0.312663 0.173477 0.182304 0.187944 0.188017 0.177814 0.312777 0.173394 0.182219 0.188096 0.188099 0.177900</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="27">N C C C C C C S N C C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="27">7.7500 5.6266 6.2512 6.1992 6.1857 6.1984 6.2481 15.2342 7.7509 5.6248 6.2508 6.1990 6.1856 6.1977 6.2488 0.5356 0.6755 0.6831 0.6683 0.6725 0.6896 0.5355 0.6758 0.6834 0.6680 0.6725 0.6895</array>
                     <array dataType="xsd:double" dictRef="o:za" size="27">7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 16.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="27">-0.7500 0.3734 -0.2512 -0.1992 -0.1857 -0.1984 -0.2481 0.7658 -0.7509 0.3752 -0.2508 -0.1990 -0.1856 -0.1977 -0.2488 0.4644 0.3245 0.3169 0.3317 0.3275 0.3104 0.4645 0.3242 0.3166 0.3320 0.3275 0.3105</array>
                     <array dataType="xsd:double" dictRef="o:va" size="27">3.0353 3.4840 3.7321 3.7767 3.7029 3.7649 3.7572 2.5459 3.0360 3.4826 3.7323 3.7763 3.7027 3.7648 3.7575 0.7641 0.8627 0.8726 0.8617 0.8651 0.8739 0.7640 0.8627 0.8728 0.8615 0.8651 0.8739</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="27">3.0353 3.4840 3.7321 3.7767 3.7029 3.7649 3.7572 2.5459 3.0360 3.4826 3.7323 3.7763 3.7027 3.7648 3.7575 0.7641 0.8627 0.8726 0.8617 0.8651 0.8739 0.7640 0.8627 0.8728 0.8615 0.8651 0.8739</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="27">0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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="28">0.9486 1.0706 0.7569 1.1717 1.1769 1.4829 0.8691 1.3634 0.8786 1.2831 0.8709 1.5480 0.8730 0.8800 1.0695 0.9497 0.7570 1.1711 1.1759 1.4816 0.8692 1.3645 0.8787 1.2813 0.8707 1.5496 0.8730 0.8801</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 7 0 15 1 2 1 6 2 3 2 16 3 4 3 17 4 5 4 18 5 6 5 19 6 20 7 8 8 9 8 21 9 10 9 14 10 11 10 22 11 12 11 23 12 13 12 24 13 14 13 25 14 26</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="27">N C C C C C C S N C C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="27">-0.749956 0.373388 -0.251177 -0.199181 -0.185670 -0.198364 -0.248118 0.765769 -0.750853 0.375221 -0.250754 -0.198984 -0.185569 -0.197717 -0.248776 0.464389 0.324465 0.316905 0.331743 0.327466 0.310438 0.464506 0.324231 0.316571 0.332032 0.327462 0.310535</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="252">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="252" units="nonsi:electronvolt">-2449.9101 -409.8510 -409.8456 -295.0461 -295.0381 -293.3825 -293.3743 -293.0769 -293.0755 -293.0440 -293.0366 -292.5905 -292.5889 -292.5844 -292.5818 -235.7506 -178.4015 -178.2502 -178.0940 -39.6200 -38.0642 -34.8887 -34.2876 -32.5386 -31.5800 -31.5489 -31.1008 -29.9424 -27.9420 -27.8903 -27.5414 -26.5666 -25.4862 -25.4740 -25.0001 -23.8469 -23.6349 -22.7448 -22.6940 -22.4374 -22.0785 -21.8171 -21.7243 -21.6415 -21.3986 -21.0284 -19.7959 -19.6839 -19.4699 -19.2142 -19.0466 -18.9314 -16.9379 -16.4443 -16.3634 -15.8414 -12.3361 -8.4044 -8.1650 -7.9300 -7.5857 -7.3901 -6.5818 -4.7062 -4.6593 -3.7641 -3.7412 -3.1479 -2.8590 -2.3027 -2.0943 -1.8964 -1.8832 -1.3332 -1.2110 -1.1497 -0.8162 -0.1922 0.2049 0.6145 0.7077 1.0318 1.0724 1.2925 1.7663 1.7914 2.3784 2.7901 3.7813 4.0719 4.8077 5.0616 5.5495 5.7647 6.1058 6.8382 6.9508 7.1824 7.3218 7.5983 7.6112 8.2661 8.3265 8.3422 8.6127 8.6270 8.8186 8.9450 8.9636 9.2486 9.3181 9.3564 10.0418 10.4849 10.6546 10.8163 11.5457 11.5585 12.2867 12.5088 12.5901 13.6309 13.6793 14.4094 14.4872 15.8994 16.2586 16.5971 17.0663 17.4837 17.5590 17.8447 17.8888 18.0095 18.0659 18.1708 18.6673 18.9086 19.0593 19.5657 19.5931 19.8047 19.9229 20.3767 20.9932 21.0090 21.4736 21.5672 21.8245 22.1596 22.5680 23.0628 23.2003 23.4832 24.1352 25.2693 25.4664 26.7378 27.2082 27.2477 27.5423 27.9802 29.0011 29.2306 29.6696 30.1477 31.7430 31.9359 32.2030 32.6585 32.7005 33.7323 34.0153 34.0891 34.2253 34.5259 35.3665 37.0214 37.9852 39.0841 40.0479 41.2654 41.7377 42.0265 42.3122 42.4343 44.0205 44.3385 46.0123 46.3030 47.0111 47.2971 47.7291 47.9827 48.6147 48.9179 49.4378 49.9349 50.0102 50.3645 51.6526 52.0814 52.3115 52.3232 53.3699 53.5373 53.7687 54.3149 55.9631 56.1233 56.1404 56.7051 57.2677 57.2858 59.5800 59.8140 60.4943 61.4678 63.3343 63.5885 63.8469 64.1755 65.5419 65.5676 66.6263 66.8083 67.1111 67.3069 67.8146 67.9756 70.0796 70.1871 70.9739 72.0005 77.2803 77.5224 85.4932 85.5173 350.3468 354.6027 362.6340 363.4319 364.2405 368.9300 375.4542 376.0150 378.3668 378.4637 386.0913 388.3760 516.4148 518.2862</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N" id="a1" x3="-1.130924" y3="-0.404233" z3="-2.358956"/>
                  <atom elementType="C" id="a2" x3="-1.373325" y3="0.030285" z3="-1.09484"/>
                  <atom elementType="C" id="a3" x3="-1.313592" y3="-0.842058" z3="0.026176"/>
                  <atom elementType="C" id="a4" x3="-1.545636" y3="-0.333355" z3="1.283947"/>
                  <atom elementType="C" id="a5" x3="-1.825082" y3="1.020864" z3="1.448899"/>
                  <atom elementType="C" id="a6" x3="-1.942049" y3="1.877555" z3="0.33789"/>
                  <atom elementType="C" id="a7" x3="-1.726983" y3="1.396923" z3="-0.922315"/>
                  <atom elementType="S" id="a8" x3="-0.059949" y3="-1.561781" z3="-2.88445"/>
                  <atom elementType="N" id="a9" x3="1.048136" y3="-1.771495" z3="-1.661973"/>
                  <atom elementType="C" id="a10" x3="1.340318" y3="-0.955498" z3="-0.615812"/>
                  <atom elementType="C" id="a11" x3="1.297173" y3="0.461619" z3="-0.728774"/>
                  <atom elementType="C" id="a12" x3="1.57307" y3="1.231476" z3="0.37854"/>
                  <atom elementType="C" id="a13" x3="1.883384" y3="0.623778" z3="1.592351"/>
                  <atom elementType="C" id="a14" x3="1.987044" y3="-0.7766" z3="1.695217"/>
                  <atom elementType="C" id="a15" x3="1.726396" y3="-1.563982" z3="0.610235"/>
                  <atom elementType="H" id="a16" x3="-1.371724" y3="0.241302" z3="-3.111852"/>
                  <atom elementType="H" id="a17" x3="-1.209282" y3="-1.910601" z3="-0.114227"/>
                  <atom elementType="H" id="a18" x3="-1.537637" y3="-0.993538" z3="2.140084"/>
                  <atom elementType="H" id="a19" x3="-2.006906" y3="1.412477" z3="2.441525"/>
                  <atom elementType="H" id="a20" x3="-2.206158" y3="2.916164" z3="0.483293"/>
                  <atom elementType="H" id="a21" x3="-1.8082" y3="2.053208" z3="-1.781214"/>
                  <atom elementType="H" id="a22" x3="1.279811" y3="-2.758225" z3="-1.54281"/>
                  <atom elementType="H" id="a23" x3="1.171359" y3="0.930912" z3="-1.696201"/>
                  <atom elementType="H" id="a24" x3="1.57598" y3="2.309475" z3="0.296111"/>
                  <atom elementType="H" id="a25" x3="2.099671" y3="1.236488" z3="2.458136"/>
                  <atom elementType="H" id="a26" x3="2.27713" y3="-1.228227" z3="2.634118"/>
                  <atom elementType="H" id="a27" x3="1.798075" y3="-2.642934" z3="0.6869"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C12H12N2S">
                  <atomArray count="12 12 2 1" elementType="C H N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.20679999999993</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C12H12N2S/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10,13-14H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,13,4,6,12,14,3,7,11,15,2,10,1,9,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27nNC3C3C3C3C3C3SNC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s1;s3;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:-1.1309,-.4042,-2.359;-1.3733,.0303,-1.0948;-1.3136,-.8421,.0262;-1.5456,-.3334,1.2839;-1.8251,1.0209,1.4489;-1.942,1.8776,.3379;-1.727,1.3969,-.9223;-.0599,-1.5618,-2.8845;1.0481,-1.7715,-1.662;1.3403,-.9555,-.6158;1.2972,.4616,-.7288;1.5731,1.2315,.3785;1.8834,.6238,1.5924;1.987,-.7766,1.6952;1.7264,-1.564,.6102;-1.3717,.2413,-3.1119;-1.2093,-1.9106,-.1142;-1.5376,-.9935,2.1401;-2.0069,1.4125,2.4415;-2.2062,2.9162,.4833;-1.8082,2.0532,-1.7812;1.2798,-2.7582,-1.5428;1.1714,.9309,-1.6962;1.576,2.3095,.2961;2.0997,1.2365,2.4581;2.2771,-1.2282,2.6341;1.7981,-2.6429,.6869;</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">-969.77872222</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1103.87608979</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2073.65481201</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-3479.80623668</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1406.15142467</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1934.62930127</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">964.85057905</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00510767</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">55.999981400712</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">55.999981400712</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">111.999962801424</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-58.184939375871</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-5.025425181077</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-63.210364556948</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023055464</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022654011</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022920583</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023221761</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023086228</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.022807986</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023001466</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023070272</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023062039</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023055830</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="252">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="252" units="nonsi:electronvolt">-2449.9078 -409.8488 -409.8446 -295.0448 -295.0406 -293.3810 -293.3754 -293.0792 -293.0761 -293.0446 -293.0425 -292.5931 -292.5926 -292.5841 -292.5839 -235.7481 -178.3992 -178.2478 -178.0915 -39.6171 -38.0626 -34.8880 -34.2888 -32.5387 -31.5816 -31.5480 -31.1017 -29.9427 -27.9413 -27.8894 -27.5437 -26.5674 -25.4856 -25.4725 -25.0001 -23.8490 -23.6372 -22.7449 -22.6946 -22.4354 -22.0764 -21.8194 -21.7260 -21.6429 -21.3984 -21.0272 -19.8002 -19.6879 -19.4707 -19.2153 -19.0462 -18.9315 -16.9419 -16.4492 -16.3594 -15.8418 -12.3400 -8.4112 -8.1668 -7.9308 -7.5811 -7.3908 -6.5807 -4.7075 -4.6588 -3.7630 -3.7367 -3.1445 -2.8649 -2.3034 -2.0952 -1.8949 -1.8860 -1.3337 -1.2142 -1.1507 -0.8169 -0.1924 0.2031 0.6141 0.7061 1.0336 1.0695 1.2941 1.7642 1.7890 2.3801 2.7878 3.7719 4.0693 4.8081 5.0596 5.5510 5.7558 6.1021 6.8341 6.9395 7.1776 7.3184 7.5985 7.6078 8.2585 8.3270 8.3412 8.6131 8.6229 8.8169 8.9450 8.9563 9.2342 9.3158 9.3519 10.0426 10.4798 10.6555 10.8107 11.5510 11.5622 12.2956 12.5130 12.5925 13.6259 13.6869 14.4077 14.4958 15.8921 16.2608 16.6055 17.0590 17.5032 17.5714 17.8444 17.8881 18.0148 18.0624 18.1695 18.6640 18.9148 19.0521 19.5694 19.5849 19.8087 19.9163 20.3789 20.9956 21.0055 21.4777 21.5532 21.8295 22.1617 22.5573 23.0470 23.1982 23.4836 24.1379 25.2735 25.4698 26.7282 27.2242 27.2504 27.5414 27.9553 28.9814 29.2071 29.6717 30.1111 31.7457 31.9455 32.2045 32.6593 32.6988 33.7222 34.0166 34.0873 34.2222 34.5262 35.3506 36.9995 37.9980 39.0637 40.0447 41.2684 41.7379 42.0178 42.3085 42.4277 44.0227 44.3420 46.0071 46.3054 47.0094 47.3000 47.7316 47.9783 48.6193 48.9117 49.4330 49.9301 50.0057 50.3595 51.6607 52.0673 52.3087 52.3174 53.3675 53.5372 53.7616 54.3227 55.9604 56.1188 56.1356 56.7085 57.2668 57.2720 59.5726 59.8136 60.4999 61.4715 63.3356 63.5860 63.8424 64.1755 65.5381 65.5609 66.6245 66.8065 67.1137 67.3129 67.8101 67.9735 70.0786 70.1823 70.9669 71.9953 77.2751 77.5143 85.4927 85.5116 350.3337 354.6067 362.6213 363.4036 364.2586 368.9227 375.4557 376.0041 378.3394 378.4738 386.0891 388.3696 516.4208 518.2636</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="27">N C C C C C C S N C C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="27">-0.750087 0.373827 -0.250920 -0.199280 -0.185502 -0.198489 -0.247950 0.765323 -0.750462 0.375040 -0.250896 -0.198856 -0.185786 -0.197838 -0.248565 0.464306 0.324342 0.316912 0.331846 0.327504 0.310444 0.464387 0.324217 0.316622 0.331964 0.327401 0.310495</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="27">N C C C C C C S N C C C C C C H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="27">-0.242355 0.026949 -0.087684 -0.098873 -0.008533 -0.079064 -0.091565 0.717119 -0.242101 0.027269 -0.087256 -0.099268 -0.008443 -0.078838 -0.091685 0.312585 0.173433 0.182314 0.187968 0.188024 0.177797 0.312661 0.173398 0.182241 0.188012 0.188041 0.177856</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="27">N C C C C C C S N C C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="27">7.7501 5.6262 6.2509 6.1993 6.1855 6.1985 6.2479 15.2347 7.7505 5.6250 6.2509 6.1989 6.1858 6.1978 6.2486 0.5357 0.6757 0.6831 0.6682 0.6725 0.6896 0.5356 0.6758 0.6834 0.6680 0.6726 0.6895</array>
                     <array dataType="xsd:double" dictRef="o:za" size="27">7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 16.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="27">-0.7501 0.3738 -0.2509 -0.1993 -0.1855 -0.1985 -0.2479 0.7653 -0.7505 0.3750 -0.2509 -0.1989 -0.1858 -0.1978 -0.2486 0.4643 0.3243 0.3169 0.3318 0.3275 0.3104 0.4644 0.3242 0.3166 0.3320 0.3274 0.3105</array>
                     <array dataType="xsd:double" dictRef="o:va" size="27">3.0354 3.4843 3.7323 3.7767 3.7027 3.7648 3.7573 2.5452 3.0361 3.4832 3.7324 3.7761 3.7029 3.7648 3.7576 0.7641 0.8628 0.8726 0.8616 0.8651 0.8739 0.7641 0.8628 0.8727 0.8615 0.8651 0.8739</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="27">3.0354 3.4843 3.7323 3.7767 3.7027 3.7648 3.7573 2.5452 3.0361 3.4832 3.7324 3.7761 3.7029 3.7648 3.7576 0.7641 0.8628 0.8726 0.8616 0.8651 0.8739 0.7641 0.8628 0.8727 0.8615 0.8651 0.8739</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="27">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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="28">0.9489 1.0702 0.7570 1.1720 1.1766 1.4832 0.8692 1.3629 0.8786 1.2828 0.8708 1.5483 0.8730 0.8800 1.0692 0.9500 0.7570 1.1713 1.1761 1.4822 0.8692 1.3638 0.8787 1.2818 0.8707 1.5492 0.8730 0.8801</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="28">0 1 0 7 0 15 1 2 1 6 2 3 2 16 3 4 3 17 4 5 4 18 5 6 5 19 6 20 7 8 8 9 8 21 9 10 9 14 10 11 10 22 11 12 11 23 12 13 12 24 13 14 13 25 14 26</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.023059156</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-969.759839466183</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.16606 -0.16421 0.00185 4.25139 -4.31645 -0.06507 7.85318 -7.97210 -0.11893</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.13558</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.34461</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
