<?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">5.0.3</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">14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="24">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl N N N C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="24">1 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.120648"
                        y3="-2.697355"
                        z3="-0.265764"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.193688"
                        y3="2.611411"
                        z3="-0.587953"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.814989"
                        y3="-0.440582"
                        z3="-0.820923"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.470474"
                        y3="-0.285517"
                        z3="-0.955106"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.717114"
                        y3="0.069084"
                        z3="1.003442"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.844219"
                        y3="-0.458354"
                        z3="0.221366"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.119933"
                        y3="0.238948"
                        z3="1.383892"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.614354"
                        y3="-0.223717"
                        z3="-0.287154"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.792359"
                        y3="-0.01887"
                        z3="-0.360048"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.634883"
                        y3="-1.072062"
                        z3="-0.002915"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.218627"
                        y3="1.292811"
                        z3="-0.145594"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.877092"
                        y3="-0.823264"
                        z3="0.553375"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.455608"
                        y3="1.547246"
                        z3="0.420558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.276586"
                        y3="0.485878"
                        z3="0.762673"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.115327"
                        y3="-1.484656"
                        z3="0.469398"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.730481"
                        y3="0.081269"
                        z3="-0.09902"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.369293"
                        y3="1.298589"
                        z3="1.440775"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.32265"
                        y3="-0.231449"
                        z3="2.34139"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.943026"
                        y3="-0.867362"
                        z3="-1.720642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.492083"
                        y3="-0.598745"
                        z3="-1.911675"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.519326"
                        y3="-1.650031"
                        z3="0.818749"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.770985"
                        y3="2.567917"
                        z3="0.579448"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.246275"
                        y3="0.682837"
                        z3="1.1980"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.949281"
                        y3="0.4501"
                        z3="1.527958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C9H10Cl2N3">
                  <atomArray count="9 10 2 3" elementType="C H Cl N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.0223999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3,12-14H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,6,7,10,11,9,8,1,2,3,5,4/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3/rA:24ClClNNNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s1s9;s2s9;s10;s11;s12s13;s6;s6;s7;s7;s3;s4;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">800</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">CLONIDINE_0_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">118</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">596</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1112.7814344232 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.879e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.053 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">0.031 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.086 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">800</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">CLONIDINE_0_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">118</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">596</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1113.2605088201 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.902e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.053 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">0.031 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.085 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.120648"
                                 y3="-2.697355"
                                 z3="-0.265764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.193688"
                                 y3="2.611411"
                                 z3="-0.587953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.814989"
                                 y3="-0.440582"
                                 z3="-0.820923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.470474"
                                 y3="-0.285517"
                                 z3="-0.955106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.717114"
                                 y3="0.069084"
                                 z3="1.003442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.844219"
                                 y3="-0.458354"
                                 z3="0.221366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.119933"
                                 y3="0.238948"
                                 z3="1.383892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.614354"
                                 y3="-0.223717"
                                 z3="-0.287154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.792359"
                                 y3="-0.01887"
                                 z3="-0.360048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.634883"
                                 y3="-1.072062"
                                 z3="-0.002915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.218627"
                                 y3="1.292811"
                                 z3="-0.145594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.877092"
                                 y3="-0.823264"
                                 z3="0.553375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.455608"
                                 y3="1.547246"
                                 z3="0.420558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.276586"
                                 y3="0.485878"
                                 z3="0.762673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.115327"
                                 y3="-1.484656"
                                 z3="0.469398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.730481"
                                 y3="0.081269"
                                 z3="-0.09902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.369293"
                                 y3="1.298589"
                                 z3="1.440775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.32265"
                                 y3="-0.231449"
                                 z3="2.34139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.943026"
                                 y3="-0.867362"
                                 z3="-1.720642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.492083"
                                 y3="-0.598745"
                                 z3="-1.911675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.519326"
                                 y3="-1.650031"
                                 z3="0.818749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.770985"
                                 y3="2.567917"
                                 z3="0.579448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.246275"
                                 y3="0.682837"
                                 z3="1.1980">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.949281"
                                 y3="0.4501"
                                 z3="1.527958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10Cl2N3">
                           <atomArray count="9 10 2 3" elementType="C H Cl N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.0223999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3,12-14H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,6,7,10,11,9,8,1,2,3,5,4/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3/rA:24ClClNNNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s1s9;s2s9;s10;s11;s12s13;s6;s6;s7;s7;s3;s4;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3200</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="1.125391"
                              y3="-2.696309"
                              z3="-0.270911"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.187334"
                              y3="2.605476"
                              z3="-0.576453"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-2.815151"
                              y3="-0.443324"
                              z3="-0.820949"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.470154"
                              y3="-0.288757"
                              z3="-0.955881"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.716643"
                              y3="0.071649"
                              z3="1.001914"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.844662"
                              y3="-0.457259"
                              z3="0.222106"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.1200"
                              y3="0.243487"
                              z3="1.382144"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.61416"
                              y3="-0.225203"
                              z3="-0.287989"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.793137"
                              y3="-0.021075"
                              z3="-0.360311"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.637525"
                              y3="-1.073226"
                              z3="-0.005625"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.216539"
                              y3="1.290587"
                              z3="-0.142257"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.879605"
                              y3="-0.82366"
                              z3="0.550574"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.453294"
                              y3="1.546564"
                              z3="0.423694"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.276915"
                              y3="0.485945"
                              z3="0.762562"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.11645"
                              y3="-1.482977"
                              z3="0.473665"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-4.731338"
                              y3="0.081787"
                              z3="-0.099949"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.368981"
                              y3="1.303834"
                              z3="1.435735"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.323018"
                              y3="-0.223667"
                              z3="2.341768"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-2.943398"
                              y3="-0.872116"
                              z3="-1.719957"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.491644"
                              y3="-0.602642"
                              z3="-1.912277"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.52355"
                              y3="-1.650677"
                              z3="0.813832"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.766059"
                              y3="2.568319"
                              z3="0.585494"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.247045"
                              y3="0.683954"
                              z3="1.198142"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.947942"
                              y3="0.453415"
                              z3="1.525159"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a24" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H10Cl2N3">
                        <atomArray count="9 10 2 3" elementType="C H Cl N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">221.0223999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H10Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3,12-14H,4-5H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,6,7,10,11,9,8,1,2,3,5,4/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3/rA:24ClClNNNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s1s9;s2s9;s10;s11;s12s13;s6;s6;s7;s7;s3;s4;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="1.127654"
                              y3="-2.695615"
                              z3="-0.27415"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.186375"
                              y3="2.603928"
                              z3="-0.573542"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-2.815214"
                              y3="-0.444809"
                              z3="-0.820688"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.470124"
                              y3="-0.290041"
                              z3="-0.95545"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.716983"
                              y3="0.07252"
                              z3="1.001797"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.844974"
                              y3="-0.457012"
                              z3="0.222392"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.120557"
                              y3="0.245393"
                              z3="1.381338"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.614308"
                              y3="-0.225811"
                              z3="-0.287794"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.793228"
                              y3="-0.021703"
                              z3="-0.359534"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.63859"
                              y3="-1.073769"
                              z3="-0.006862"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.215493"
                              y3="1.290181"
                              z3="-0.140092"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.880736"
                              y3="-0.823761"
                              z3="0.549163"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.452526"
                              y3="1.546335"
                              z3="0.425424"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.277146"
                              y3="0.485921"
                              z3="0.762648"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.116993"
                              y3="-1.482365"
                              z3="0.475348"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-4.731664"
                              y3="0.081469"
                              z3="-0.100755"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.369049"
                              y3="1.305985"
                              z3="1.433253"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.323941"
                              y3="-0.219937"
                              z3="2.341829"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-2.943186"
                              y3="-0.874073"
                              z3="-1.719478"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.491255"
                              y3="-0.604477"
                              z3="-1.911633"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.525321"
                              y3="-1.650844"
                              z3="0.810879"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.764504"
                              y3="2.568307"
                              z3="0.587753"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.247515"
                              y3="0.684195"
                              z3="1.197729"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.947987"
                              y3="0.454112"
                              z3="1.524656"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a24" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H10Cl2N3">
                        <atomArray count="9 10 2 3" elementType="C H Cl N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">221.0223999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H10Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3,12-14H,4-5H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,6,7,10,11,9,8,1,2,3,5,4/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3/rA:24ClClNNNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s1s9;s2s9;s10;s11;s12s13;s6;s6;s7;s7;s3;s4;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Cl"
                              id="a1"
                              x3="1.12894"
                              y3="-2.695829"
                              z3="-0.275949"/>
                        <atom elementType="Cl"
                              id="a2"
                              x3="0.185633"
                              y3="2.603506"
                              z3="-0.572514"/>
                        <atom elementType="N"
                              id="a3"
                              x3="-2.815159"
                              y3="-0.445391"
                              z3="-0.820454"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-0.470088"
                              y3="-0.290779"
                              z3="-0.955214"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-1.717023"
                              y3="0.072905"
                              z3="1.001801"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.844948"
                              y3="-0.456795"
                              z3="0.222594"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-3.120612"
                              y3="0.246378"
                              z3="1.380984"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.614296"
                              y3="-0.226083"
                              z3="-0.287629"/>
                        <atom elementType="C"
                              id="a9"
                              x3="0.793288"
                              y3="-0.022061"
                              z3="-0.359415"/>
                        <atom elementType="C"
                              id="a10"
                              x3="1.639087"
                              y3="-1.074192"
                              z3="-0.007655"/>
                        <atom elementType="C"
                              id="a11"
                              x3="1.21493"
                              y3="1.290032"
                              z3="-0.139596"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.881204"
                              y3="-0.823736"
                              z3="0.548395"/>
                        <atom elementType="C"
                              id="a13"
                              x3="2.451885"
                              y3="1.546174"
                              z3="0.426276"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.276968"
                              y3="0.485947"
                              z3="0.762815"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.117032"
                              y3="-1.481964"
                              z3="0.476145"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-4.731616"
                              y3="0.081376"
                              z3="-0.101048"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.368742"
                              y3="1.307079"
                              z3="1.432048"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.324175"
                              y3="-0.217985"
                              z3="2.341875"/>
                        <atom elementType="H"
                              id="a19"
                              x3="-2.943067"
                              y3="-0.874518"
                              z3="-1.719299"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.491091"
                              y3="-0.605878"
                              z3="-1.911178"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.526068"
                              y3="-1.650758"
                              z3="0.809496"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.763276"
                              y3="2.568202"
                              z3="0.589159"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.247194"
                              y3="0.684391"
                              z3="1.198041"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.947771"
                              y3="0.454107"
                              z3="1.524553"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a20" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a24" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a15" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a14 a23" order="S"/>
                     </bondArray>
                     <formula concise="C9H10Cl2N3">
                        <atomArray count="9 10 2 3" elementType="C H Cl N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">221.0223999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C9H10Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3,12-14H,4-5H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,6,7,10,11,9,8,1,2,3,5,4/E:(2,3)(4,5)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3/rA:24ClClNNNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s1s9;s2s9;s10;s11;s12s13;s6;s6;s7;s7;s3;s4;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1433.510083156862</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1433.510099499219</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1433.510101529699</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1433.510101851008</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="24">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl N N N C C C C C C C C C H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="24">0.456201 0.456454 0.363115 0.364421 0.370780 0.006349 0.007159 -0.268839 -0.202625 -0.383934 -0.391257 -0.009065 -0.013180 0.030665 0.026229 0.029749 0.026825 0.029890 -0.010409 0.007385 0.036471 0.035958 0.039831 -0.008172</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="24">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl N N N C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="24">17.0117 17.0101 7.1696 7.1778 7.1608 6.0439 6.0369 5.6332 5.8643 6.0443 6.0799 6.0718 6.0560 6.1088 0.8749 0.8754 0.8784 0.8751 0.8396 0.8205 0.8527 0.8517 0.8426 0.8201</array>
                     <array dataType="xsd:double" dictRef="o:za" size="24">17.0000 17.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="24">-0.0117 -0.0101 -0.1696 -0.1778 -0.1608 -0.0439 -0.0369 0.3668 0.1357 -0.0443 -0.0799 -0.0718 -0.0560 -0.1088 0.1251 0.1246 0.1216 0.1249 0.1604 0.1795 0.1473 0.1483 0.1574 0.1799</array>
                     <array dataType="xsd:double" dictRef="o:va" size="24">1.3110 1.3136 3.2934 3.2836 3.2930 3.9033 3.8886 4.2197 3.4284 4.1465 4.1095 3.9373 3.9361 3.9687 1.0034 1.0038 1.0048 1.0042 1.0238 1.0102 1.0037 1.0031 0.9930 1.0164</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="24">1.3110 1.3136 3.2934 3.2836 3.2930 3.9033 3.8886 4.2197 3.4284 4.1465 4.1095 3.9373 3.9361 3.9687 1.0034 1.0038 1.0048 1.0042 1.0238 1.0102 1.0037 1.0031 0.9930 1.0164</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="24">-0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 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="25">1.1904 1.1814 0.8859 1.3459 0.9773 1.3117 0.8909 0.9636 0.8853 1.3536 0.9630 0.9532 1.0000 0.9844 0.9950 0.9876 1.3164 1.2844 1.4157 1.4151 1.4147 0.9594 1.4204 0.9614 0.9624</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="25">0 9 1 10 2 5 2 7 2 18 3 7 3 8 3 19 4 6 4 7 4 23 5 6 5 14 5 15 6 16 6 17 8 9 8 10 9 11 10 12 11 13 11 20 12 13 12 21 13 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="24">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl N N N C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="24">-0.011739 -0.010090 -0.169565 -0.177773 -0.160843 -0.043940 -0.036874 0.366751 0.135665 -0.044328 -0.079877 -0.071773 -0.055956 -0.108827 0.125149 0.124631 0.121608 0.124915 0.160390 0.179505 0.147329 0.148348 0.157362 0.179934</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="596">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="596">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="596"
                            units="nonsi:electronvolt">-2768.9198 -2768.8373 -398.3038 -398.0501 -398.0135 -288.1343 -285.4730 -285.4320 -285.3206 -285.1939 -285.1779 -283.7335 -283.6812 -283.6607 -264.1799 -264.0975 -203.0236 -202.9419 -202.7784 -202.7662 -202.6954 -202.6837 -36.3475 -33.8285 -32.3915 -31.5216 -30.7566 -29.3262 -28.5526 -27.2920 -26.7526 -25.2507 -25.1458 -24.1656 -23.4323 -23.1349 -21.8475 -21.2630 -20.7819 -20.1963 -20.1314 -19.6759 -19.0318 -18.5724 -18.2673 -18.1882 -17.9807 -17.9258 -17.5089 -16.7241 -16.4403 -16.3244 -14.9923 -14.8906 -14.8424 -14.4478 -13.9746 -13.2319 -12.6351 -2.5863 -2.3179 -1.6160 -1.2143 -0.8643 -0.3404 -0.0255 0.4094 0.4677 0.8588 0.9338 1.1534 1.3261 1.8861 1.9629 2.1656 2.2630 2.5638 2.6563 2.9533 3.1844 3.3106 3.8365 3.9600 4.1417 4.3935 4.5047 4.6358 4.8192 4.9136 5.0539 5.4163 5.7462 5.8638 6.0242 6.2166 6.4984 6.6556 6.7599 6.9666 7.0478 7.1324 7.5717 7.7003 8.0839 8.1302 8.2526 8.3770 8.4899 8.6043 8.7092 8.9152 8.9863 9.2874 9.3953 9.5337 9.6408 9.8421 9.9725 10.1016 10.2890 10.5500 10.6910 10.7801 10.8749 11.1137 11.3224 11.4396 11.5104 11.7928 11.9598 12.1524 12.3791 12.5005 12.7189 12.8149 12.9817 13.4961 13.8917 14.0690 14.1715 14.4941 14.6031 15.0225 15.1834 15.5613 15.9396 16.0758 16.4455 16.7588 17.0517 17.1306 17.5150 17.6254 18.0251 18.1748 18.2918 18.5958 18.6898 18.9123 19.3642 19.4223 19.6325 19.8786 19.9907 20.5449 20.7464 21.0655 21.3570 21.5195 21.9089 22.2010 22.6684 22.9579 23.0896 23.6186 23.7596 24.0727 24.2321 24.7288 25.0585 25.1782 25.4439 25.6604 25.8809 26.1961 26.5183 26.6378 26.9063 26.9944 27.1763 27.4974 28.0094 28.0794 28.7141 28.8216 29.5324 29.6593 30.0270 30.2626 30.4595 30.6144 31.1438 31.3719 31.6820 31.7608 32.2817 32.4163 32.6608 32.7939 33.2352 33.3052 33.7091 34.0422 34.1608 34.4665 34.5412 34.7824 34.9450 35.1856 35.6749 36.0586 36.2980 36.6073 36.8326 37.1831 37.3075 37.5374 37.8865 38.1912 38.5922 39.0470 39.2553 39.4410 39.7493 40.1330 40.3093 40.5576 40.8502 41.3863 41.6368 41.9586 42.0691 42.6329 42.8589 42.9324 43.1371 43.4934 43.8951 44.0467 44.4178 44.6004 45.1884 45.4596 46.0483 46.5621 46.8415 46.8869 47.2548 47.3950 47.8079 48.3193 48.6948 48.9437 49.1581 49.3539 49.4280 49.7247 49.7968 50.1552 50.7763 51.1323 51.5917 51.7876 52.2303 52.4419 52.5392 53.2724 53.9270 54.2914 54.4007 54.8650 55.2799 55.5387 55.8081 56.0158 56.2772 56.6375 57.0605 57.1940 57.4570 57.6488 58.8033 59.1496 59.6549 59.7897 60.0523 60.2310 60.3916 60.7097 60.9490 61.3889 61.6627 62.0943 62.1970 62.4712 62.8098 62.8438 63.2199 63.7192 64.1569 64.1723 64.9774 65.1478 65.5306 65.7567 66.8260 66.9880 67.7125 68.3967 68.4859 68.9247 69.4631 69.7313 70.0566 70.5778 71.3326 71.4337 72.2835 72.6553 73.0643 73.7311 73.9036 74.5733 74.8350 74.8937 75.2243 75.4481 75.6818 75.9453 76.5270 76.7975 76.8912 77.2442 77.5768 77.7938 78.1958 78.3624 78.6475 78.7900 79.1713 79.3387 79.3752 79.7858 80.0650 80.1667 80.3965 80.5250 81.2625 81.7357 82.1095 82.1594 82.4758 82.5437 82.8601 83.1308 83.4584 83.9823 84.5227 84.7954 84.9804 85.1722 85.2894 85.6069 85.6704 85.7676 86.2535 86.3177 86.4316 86.7266 86.9277 87.3801 87.6023 88.0050 88.1758 88.6909 89.0924 89.3281 89.6403 90.0429 90.2781 90.4231 90.9451 91.1064 91.3591 91.4927 91.9670 92.2053 92.8301 92.9638 93.0046 93.4953 93.6257 93.8007 94.1594 94.3577 94.6932 94.7939 95.6616 95.9205 95.9349 96.2563 96.5773 96.8350 97.0551 97.3140 97.4816 98.3165 98.4070 98.7417 99.4347 99.7335 100.2042 100.5079 101.1441 101.2575 101.7253 101.7674 101.9544 102.0792 102.4351 102.6858 102.9118 103.0466 103.8288 104.2271 104.4595 104.6425 105.1559 105.6245 105.7438 106.3039 106.6951 107.1365 107.4032 107.6340 108.0127 108.1683 108.4645 108.7629 109.1360 109.3867 109.6366 110.1005 110.3703 111.1575 111.6459 111.9154 112.5036 112.5655 112.7738 112.9167 113.2989 113.3779 113.6688 114.0726 114.2474 114.4882 114.7055 115.1746 115.4845 115.8122 116.2533 116.6716 116.7653 117.0527 117.5141 117.7604 118.1353 118.4672 118.5448 118.9231 120.0816 122.2312 122.4770 122.8407 123.1660 123.4734 124.0225 124.3611 124.9923 125.5691 125.8357 125.9256 126.4663 126.8831 127.0220 127.1718 127.5249 127.6826 128.0400 128.5186 128.7041 129.9831 130.5278 130.9207 131.4753 131.6949 132.3176 132.3707 132.9279 133.7156 134.6752 135.5716 136.0374 136.8996 137.7054 138.0464 138.7721 139.3937 139.8106 140.6995 141.2392 141.6363 141.8658 142.3662 142.6177 143.1682 143.3747 143.9573 144.1052 144.8048 145.1998 145.7987 145.8532 146.8879 147.0857 147.5538 147.9064 148.3661 149.3529 150.0939 150.9158 151.0606 151.7279 152.4211 153.0331 153.1976 153.9754 155.2860 155.9024 156.6678 157.3872 157.6572 158.8074 160.2225 161.9575 164.1208 165.1180 169.5812 170.9228 172.2596 173.3690 175.0994 179.4307 184.4419 185.2193 218.7152 219.0920 220.2789 220.3776 220.5038 221.1252 224.1685 224.5886 225.7540 227.3495 291.7621 291.9058 294.8459 295.0368 309.6571 309.7071 607.7894 619.7792 627.4963 627.8939 631.0689 631.1239 635.8446 641.2445 646.8383 709.9452 714.3342 891.7132 892.4913 905.5993</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="72">0.00 0.00 0.00 0.00 0.00 0.00 23.31 51.51 64.00 110.31 165.81 178.87 200.41 205.19 290.17 300.50 325.70 353.33 415.79 449.60 486.46 490.93 522.31 554.74 560.95 670.68 715.62 722.63 737.86 799.91 825.32 834.51 878.50 909.00 957.92 959.69 1044.93 1046.56 1055.47 1107.57 1130.53 1138.41 1153.11 1197.51 1243.36 1244.04 1259.07 1283.68 1300.40 1328.90 1350.67 1388.35 1429.97 1485.82 1501.91 1518.04 1531.31 1543.87 1649.86 1656.02 1663.77 1738.22 3094.64 3096.86 3165.59 3175.84 3224.20 3239.53 3244.57 3650.02 3684.89 3696.84</array>
                     <matrix cols="72"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
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                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2863.42411915</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1429.92506289</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00249943</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">58.999997523140</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">58.999997523140</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">117.999995046280</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-92.483834990517</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="596">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="596">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="596"
                            units="nonsi:electronvolt">-2768.9253 -2768.8380 -398.3031 -398.0497 -398.0110 -288.1325 -285.4651 -285.4221 -285.3160 -285.1983 -285.1819 -283.7323 -283.6799 -283.6586 -264.1875 -264.1003 -203.0307 -202.9442 -202.7862 -202.7737 -202.6983 -202.6864 -36.3384 -33.8203 -32.3827 -31.5321 -30.7854 -29.3340 -28.5486 -27.2880 -26.7462 -25.2440 -25.1389 -24.1592 -23.4328 -23.1269 -21.8416 -21.2527 -20.7787 -20.1949 -20.1268 -19.6755 -19.0302 -18.5745 -18.2662 -18.1954 -17.9743 -17.9320 -17.5120 -16.7247 -16.4446 -16.3395 -14.9963 -14.8951 -14.8432 -14.4505 -13.9705 -13.2217 -12.6266 -2.5832 -2.3169 -1.6111 -1.2068 -0.8405 -0.3378 -0.0236 0.4194 0.4850 0.8553 0.9324 1.1526 1.3284 1.8835 1.9650 2.1645 2.2628 2.5638 2.6505 2.9512 3.1870 3.3107 3.8325 3.9605 4.1418 4.3870 4.5007 4.6267 4.8200 4.9051 5.0592 5.4119 5.7535 5.8585 6.0248 6.2174 6.5039 6.6503 6.7478 6.9647 7.0485 7.1325 7.5704 7.7036 8.0841 8.1302 8.2570 8.3845 8.4912 8.6066 8.7034 8.9198 8.9847 9.2913 9.3909 9.5324 9.6357 9.8456 9.9764 10.1104 10.2919 10.5576 10.6878 10.7758 10.8776 11.1070 11.3157 11.4399 11.5034 11.7860 11.9666 12.1541 12.3730 12.5139 12.7271 12.8079 12.9822 13.5033 13.8902 14.0773 14.1771 14.4912 14.6085 15.0217 15.1826 15.5678 15.9647 16.0786 16.4383 16.7635 17.0507 17.1479 17.5188 17.6305 18.0293 18.1754 18.2924 18.6076 18.7115 18.9147 19.3870 19.4407 19.6335 19.8926 19.9830 20.5610 20.7388 21.0811 21.3564 21.5154 21.9190 22.2145 22.6711 22.9668 23.0804 23.6242 23.7529 24.0724 24.2336 24.7534 25.0675 25.1695 25.4434 25.6545 25.8895 26.2064 26.5399 26.6543 26.9091 26.9875 27.1760 27.5162 28.0223 28.0752 28.7182 28.8237 29.5270 29.6610 30.0269 30.2597 30.4278 30.6146 31.1322 31.3670 31.6682 31.7653 32.2762 32.4213 32.6614 32.8088 33.2385 33.3000 33.7126 34.0552 34.1679 34.4605 34.5454 34.7796 34.9407 35.1916 35.6690 36.0600 36.2975 36.6083 36.8220 37.1859 37.3024 37.5395 37.8731 38.1866 38.5760 39.0476 39.2569 39.4330 39.7408 40.1341 40.3064 40.5616 40.8549 41.3885 41.6344 41.9629 42.0621 42.6508 42.8700 42.9456 43.1268 43.5004 43.9056 44.0537 44.4151 44.5999 45.1894 45.4479 46.0602 46.5682 46.8282 46.8970 47.2780 47.4186 47.8146 48.3533 48.6947 48.9126 49.1736 49.3672 49.4225 49.7144 49.7968 50.1634 50.7763 51.1138 51.6189 51.7877 52.2367 52.4287 52.5493 53.2721 53.9282 54.2759 54.4228 54.8547 55.2845 55.5311 55.8219 56.0205 56.2758 56.6174 57.0545 57.1930 57.4670 57.6630 58.8299 59.1628 59.6762 59.7984 60.0502 60.2332 60.3974 60.7039 60.9554 61.3863 61.6811 62.1514 62.2040 62.5086 62.8471 62.8695 63.2361 63.7120 64.1675 64.2044 65.0201 65.1892 65.5430 65.7606 66.8247 66.9996 67.7218 68.3989 68.4891 68.9537 69.4697 69.7295 70.0777 70.5780 71.3594 71.4347 72.2965 72.6972 73.0650 73.7310 73.9202 74.5872 74.8591 74.9075 75.2495 75.4487 75.6915 75.9801 76.5291 76.8188 76.8892 77.2612 77.5886 77.7994 78.2287 78.3721 78.6621 78.8192 79.1780 79.3463 79.3805 79.7922 80.0680 80.1980 80.4445 80.5523 81.2669 81.7359 82.0969 82.1551 82.4802 82.5379 82.8764 83.1195 83.4700 83.9918 84.5291 84.8083 84.9870 85.1930 85.3060 85.6229 85.6931 85.7945 86.2548 86.3372 86.4251 86.7294 86.9400 87.3756 87.6062 87.9991 88.1736 88.6896 89.1065 89.3566 89.6308 90.0434 90.2925 90.4332 90.9740 91.1180 91.3459 91.4869 91.9640 92.2340 92.8113 92.9710 93.0134 93.5033 93.6102 93.7972 94.1662 94.3487 94.7061 94.7746 95.6356 95.9103 95.9290 96.2513 96.5212 96.8106 97.0427 97.2827 97.4635 98.2975 98.4113 98.7226 99.4547 99.7480 100.1943 100.4959 101.1202 101.2348 101.7080 101.7525 101.9334 102.0552 102.4298 102.6993 102.9106 103.0529 103.8018 104.2245 104.4591 104.6436 105.1744 105.6336 105.7369 106.2992 106.6966 107.1136 107.4157 107.6354 107.9962 108.1555 108.4575 108.7696 109.1261 109.3884 109.6501 110.1054 110.3511 111.1594 111.6576 111.9001 112.4992 112.5505 112.7733 112.9158 113.3040 113.3803 113.6523 114.0733 114.2325 114.4804 114.6791 115.1575 115.4633 115.7865 116.2419 116.6563 116.7566 117.0484 117.5106 117.7364 118.1076 118.4581 118.5278 118.9177 120.0715 122.2222 122.4525 122.8373 123.1436 123.4570 124.0277 124.3349 124.9776 125.5506 125.8280 125.9101 126.4390 126.8914 126.9893 127.1698 127.5094 127.6607 128.0393 128.5029 128.7018 129.9821 130.5255 130.8876 131.4623 131.6834 132.3024 132.3706 132.9089 133.6874 134.6477 135.5300 136.0005 136.8740 137.6822 138.0235 138.7215 139.3610 139.7733 140.6671 141.2031 141.5986 141.8281 142.3330 142.5858 143.1253 143.3577 143.9065 144.0737 144.7831 145.1911 145.7723 145.8124 146.8502 147.0638 147.5155 147.8712 148.3501 149.3398 150.0807 150.9121 151.0612 151.7073 152.4030 153.0210 153.2055 153.9412 155.2592 155.8714 156.6509 157.3352 157.6246 158.7631 160.2002 161.9259 164.0897 165.0736 169.5561 170.8939 172.2726 173.3337 175.0993 179.4433 184.4741 185.2166 218.7239 219.0834 220.2846 220.3944 220.5152 221.1340 224.2133 224.6014 225.8354 227.4302 291.7782 291.9195 294.8662 295.0807 309.7271 309.7547 607.7519 619.7878 627.4584 627.8851 631.0233 631.0358 635.7475 641.1816 646.7483 710.5599 714.9446 891.6905 892.4612 905.5630</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="24">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl N N N C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="24">-0.010587 -0.009162 -0.169929 -0.178129 -0.161817 -0.043873 -0.036594 0.366560 0.138721 -0.045369 -0.081711 -0.071938 -0.055891 -0.109476 0.125136 0.124720 0.121474 0.125081 0.160534 0.179278 0.147178 0.148210 0.157351 0.180233</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="24">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl N N N C C C C C C C C C H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="24">0.460423 0.460722 0.362769 0.364110 0.370245 0.006161 0.006902 -0.269075 -0.202050 -0.387687 -0.395174 -0.009266 -0.013533 0.030222 0.026431 0.030032 0.027006 0.030173 -0.010378 0.007125 0.036751 0.036207 0.040129 -0.008245</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="24">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl N N N C C C C C C C C C H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="24">17.0106 17.0092 7.1699 7.1781 7.1618 6.0439 6.0366 5.6334 5.8613 6.0454 6.0817 6.0719 6.0559 6.1095 0.8749 0.8753 0.8785 0.8749 0.8395 0.8207 0.8528 0.8518 0.8426 0.8198</array>
                     <array dataType="xsd:double" dictRef="o:za" size="24">17.0000 17.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="24">-0.0106 -0.0092 -0.1699 -0.1781 -0.1618 -0.0439 -0.0366 0.3666 0.1387 -0.0454 -0.0817 -0.0719 -0.0559 -0.1095 0.1251 0.1247 0.1215 0.1251 0.1605 0.1793 0.1472 0.1482 0.1574 0.1802</array>
                     <array dataType="xsd:double" dictRef="o:va" size="24">1.3134 1.3160 3.2934 3.2850 3.2927 3.9032 3.8880 4.2203 3.4269 4.1487 4.1095 3.9377 3.9369 3.9700 1.0034 1.0037 1.0048 1.0041 1.0237 1.0105 1.0038 1.0031 0.9930 1.0163</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="24">1.3134 1.3160 3.2934 3.2850 3.2927 3.9032 3.8880 4.2203 3.4269 4.1487 4.1095 3.9377 3.9369 3.9700 1.0034 1.0037 1.0048 1.0041 1.0237 1.0105 1.0038 1.0031 0.9930 1.0163</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="24">0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -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="25">1.1920 1.1816 0.8858 1.3461 0.9772 1.3121 0.8906 0.9637 0.8850 1.3535 0.9629 0.9534 0.9999 0.9842 0.9948 0.9876 1.3168 1.2838 1.4157 1.4150 1.4151 0.9593 1.4211 0.9613 0.9623</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="25">0 9 1 10 2 5 2 7 2 18 3 7 3 8 3 19 4 6 4 7 4 23 5 6 5 14 5 15 6 16 6 17 8 9 8 10 9 11 10 12 11 13 11 20 12 13 12 21 13 22</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.011026016</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1433.510102098216</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-10.92700 8.78505 -2.14195 0.39400 -0.60125 -0.20725 5.65250 -5.42930 0.22320</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.16350</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.49918</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">231.11</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1433.51010210</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.18914679</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.00994516</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1433.30817761</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01277770</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.18914679</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.20192449</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1433.30817761</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1433.30723340</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1433.30723340</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05283280</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1433.36006619</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.15003590</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
