<?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:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" 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="gaussian.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">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">20</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">20</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">416</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">uwb97xd</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">def2tzvpp</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C" id="a1" x3="0.34691" y3="1.38243" z3="-0.68252"/>
                  <atom elementType="C" id="a2" x3="0.49167" y3="0.00009" z3="0.0000"/>
                  <atom elementType="C" id="a3" x3="0.34667" y3="-1.28276" z3="-0.85557"/>
                  <atom elementType="C" id="a4" x3="-1.20422" y3="-1.2723" z3="-0.84319"/>
                  <atom elementType="C" id="a5" x3="0.34628" y3="-0.09988" z3="1.53877"/>
                  <atom elementType="C" id="a6" x3="-1.2045" y3="-0.09386" z3="1.52302"/>
                  <atom elementType="C" id="a7" x3="-1.21599" y3="0.00017" z3="-0.00033"/>
                  <atom elementType="C" id="a8" x3="-1.20373" y3="1.36652" z3="-0.68052"/>
                  <atom elementType="H" id="a9" x3="0.80504" y3="1.40877" z3="-1.68338"/>
                  <atom elementType="H" id="a10" x3="0.79776" y3="2.1932" z3="-0.08945"/>
                  <atom elementType="H" id="a11" x3="0.79815" y3="-1.17568" z3="-1.85409"/>
                  <atom elementType="H" id="a12" x3="0.80399" y3="-2.16258" z3="-0.37698"/>
                  <atom elementType="H" id="a13" x3="-1.67351" y3="-1.15704" z3="-1.83217"/>
                  <atom elementType="H" id="a14" x3="-1.66696" y3="-2.13898" z3="-0.34688"/>
                  <atom elementType="H" id="a15" x3="0.80422" y3="0.75383" z3="2.06209"/>
                  <atom elementType="H" id="a16" x3="0.79697" y3="-1.0188" z3="1.94464"/>
                  <atom elementType="H" id="a17" x3="-1.66754" y3="0.76885" z3="2.02594"/>
                  <atom elementType="H" id="a18" x3="-1.67367" y3="-1.00835" z3="1.91701"/>
                  <atom elementType="H" id="a19" x3="-1.6731" y3="2.16519" z3="-0.08599"/>
                  <atom elementType="H" id="a20" x3="-1.66608" y3="1.37061" z3="-1.67942"/>
               </atomArray>
               <bondArray/>
               <formula concise="C8H12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">96.0856</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/8C.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3469,1.3824,-.6825;.4917,.0001,0;.3467,-1.2828,-.8556;-1.2042,-1.2723,-.8432;.3463,-.0999,1.5388;-1.2045,-.0939,1.523;-1.216,.0002,-.0003;-1.2037,1.3665,-.6805;.805,1.4088,-1.6834;.7978,2.1932,-.0895;.7982,-1.1757,-1.8541;.804,-2.1626,-.377;-1.6735,-1.157,-1.8322;-1.667,-2.139,-.3469;.8042,.7538,2.0621;.797,-1.0188,1.9446;-1.6675,.7689,2.0259;-1.6737,-1.0084,1.917;-1.6731,2.1652,-.086;-1.6661,1.3706,-1.6794;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/u/local/apps/gaussian/16_sse4/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/u/local/apps/gaussian/16_sse4/l1.exe "/work/9406977.1.pod_smp.q/Gau-31863.inp" -scrdir="/work/9406977.1.pod_smp.q/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># uwb97xd def2tzvpp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,25=1,30=1,74=-58,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">468</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">416</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">468</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">390.2555329826</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="0.346912" y3="1.382428" z3="-0.682519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="0.491673" y3="0.000085" z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.34667" y3="-1.282763" z3="-0.855568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.204215" y3="-1.272301" z3="-0.843192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.346282" y3="-0.099876" z3="1.538767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="-1.204497" y3="-0.093861" z3="1.523024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="-1.21599" y3="0.000169" z3="-0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.203732" y3="1.366523" z3="-0.680523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="0.805039" y3="1.408772" z3="-1.683382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="0.797763" y3="2.193195" z3="-0.089446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="0.798153" y3="-1.175679" z3="-1.854086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="0.803989" y3="-2.162576" z3="-0.376979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="-1.673507" y3="-1.157037" z3="-1.832168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="-1.666963" y3="-2.13898" z3="-0.346884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="0.804215" y3="0.753825" z3="2.062087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="0.796969" y3="-1.018798" z3="1.944641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-1.667541" y3="0.768846" z3="2.025941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-1.673671" y3="-1.008349" z3="1.917005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-1.673098" y3="2.165189" z3="-0.085993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.666084" y3="1.370609" z3="-1.679423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.0856</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3469,1.3824,-.6825;.4917,.0001,0;.3467,-1.2828,-.8556;-1.2042,-1.2723,-.8432;.3463,-.0999,1.5388;-1.2045,-.0939,1.523;-1.216,.0002,-.0003;-1.2037,1.3665,-.6805;.805,1.4088,-1.6834;.7978,2.1932,-.0894;.7982,-1.1757,-1.8541;.804,-2.1626,-.377;-1.6735,-1.157,-1.8322;-1.667,-2.139,-.3469;.8042,.7538,2.0621;.797,-1.0188,1.9446;-1.6675,.7688,2.0259;-1.6737,-1.0083,1.917;-1.6731,2.1652,-.086;-1.6661,1.3706,-1.6794;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 1.548439 0.000000 2.670803 1.548782 0.000000 3.078863 2.281661 1.550970 0.000000 2.670456 1.548847 2.670592 3.074467 0.000000 3.074202 2.281538 3.078523 2.643426 1.550871 0.000000 2.195149 1.707663 2.195279 1.526345 2.195343 1.526300 0.000000 1.550727 2.281374 3.074590 2.643833 3.078655 2.643547 1.526346 0.000000 1.101045 2.217291 2.853023 3.454153 3.587300 4.071508 2.983517 2.245589 0.000000 1.101066 2.216173 3.587856 4.072556 2.848348 3.440891 2.978675 2.244714 1.776515 0.000000 2.849579 2.216753 1.101064 2.245155 3.587895 4.072568 2.979227 3.442032 2.590092 3.803060 0.000000 3.587384 2.217377 1.101026 2.245624 2.852071 3.453058 2.983227 4.071563 3.802791 4.365255 1.776470 0.000000 3.442770 3.063296 2.247370 1.100724 4.069440 3.550722 2.214513 2.813420 3.570533 4.513126 2.471827 3.044121 0.000000 4.070462 3.058699 2.246461 1.100722 3.430274 2.809438 2.213466 3.551683 4.525877 4.990881 3.045719 2.471248 1.780540 0.000000 2.852565 2.217657 3.587443 4.071808 1.101078 2.245904 2.983756 3.453862 3.802301 2.588614 4.365711 3.801899 4.995570 4.503130 0.000000 3.587535 2.216517 2.848441 3.441077 1.101031 2.244802 2.978795 4.072352 4.365285 3.801896 3.801965 2.588087 4.515158 3.546386 1.776524 0.000000 3.430781 3.059024 4.070533 3.551461 2.246664 1.100726 2.213718 2.810211 4.503580 3.547021 4.991536 4.525010 4.312084 3.753099 2.472066 3.045667 0.000000 4.068918 3.062769 3.441546 2.812249 2.246908 1.100742 2.214219 3.550776 4.994924 4.514833 4.512099 3.568389 3.752120 2.530527 3.044047 2.470817 1.780541 0.000000 2.246998 3.062891 4.069408 3.550991 3.442130 2.812797 2.214407 1.100744 3.043843 2.471022 4.516042 4.995016 3.753174 4.312073 3.569773 4.512480 2.531812 3.752778 0.000000 2.246355 3.058549 3.430787 2.810263 4.070466 3.551535 2.213602 1.100721 2.471421 3.045524 3.547753 4.503445 2.532268 3.754048 4.525671 4.990965 3.753910 4.312052 1.780569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C8H12</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="-1.380019" y3="-0.687762" z3="-0.763113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="-0.000277" y3="-0.000083" z3="-0.908275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.285802" y3="-0.850826" z3="-0.763487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.275662" y3="-0.838324" z3="0.787399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.093954" y3="1.539062" z3="-0.76307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.088366" y3="1.523461" z3="0.787712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.000046" y3="-0.000236" z3="0.799388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.363753" y3="-0.685541" z3="0.787527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="-1.402722" y3="-1.688765" z3="-1.221128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.193109" y3="-0.097778" z3="-1.213834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="1.182351" y3="-1.849786" z3="-1.214839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="2.163707" y3="-0.368993" z3="-1.221066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="1.164215" y3="-1.827675" z3="1.256823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="2.140585" y3="-0.338724" z3="1.249889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="-0.76181" y3="2.059131" z3="-1.220855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="1.011242" y3="1.948327" z3="-1.214019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-0.776109" y3="2.023192" z3="1.250908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="1.001483" y3="1.920915" z3="1.256627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="-2.164529" y3="-0.093957" z3="1.25702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.363988" y3="-1.6844" z3="1.249985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.0856</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.38,-.6878,-.7631;-.0003,-.0001,-.9083;1.2858,-.8508,-.7635;1.2757,-.8383,.7874;.094,1.5391,-.7631;.0884,1.5235,.7877;0,-.0002,.7994;-1.3638,-.6855,.7875;-1.4027,-1.6888,-1.2211;-2.1931,-.0978,-1.2138;1.1824,-1.8498,-1.2148;2.1637,-.369,-1.2211;1.1642,-1.8277,1.2568;2.1406,-.3387,1.2499;-.7618,2.0591,-1.2209;1.0112,1.9483,-1.214;-.7761,2.0232,1.2509;1.0015,1.9209,1.2566;-2.1645,-.094,1.257;-1.364,-1.6844,1.25;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">2.6211490 2.6206725 2.2264889</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-311.971523391</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="20">C C C C C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="20">13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="20">-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="20">-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="20">-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="20">-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="20">0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="20">-0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="20">-0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="20">0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="20">-0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="20">-0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2337.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun 10 17:50:04 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-10.28647 -10.28321 -10.28318 -10.28316 -10.27950 -10.27949 -10.27948 -10.27621 -0.98736 -0.85017 -0.85012 -0.78852 -0.69400 -0.69397 -0.68117 -0.56940 -0.56939 -0.53832 -0.51038 -0.50263 -0.50261 -0.49265 -0.46076 -0.46072 -0.40985 -0.40979 -0.40645 -0.36344 -0.36340 -0.26031</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="386">0.09147 0.11048 0.13388 0.13390 0.15486 0.15487 0.15754 0.16771 0.17708 0.17709 0.21292 0.22128 0.22132 0.24470 0.26310 0.26313 0.26348 0.27003 0.27536 0.27540 0.29358 0.29360 0.30994 0.32364 0.34339 0.34344 0.36848 0.36852 0.37941 0.37947 0.38381 0.42613 0.42846 0.42852 0.45569 0.47885 0.47891 0.48439 0.48532 0.48536 0.50008 0.51140 0.52230 0.52230 0.52588 0.52593 0.54223 0.54293 0.54295 0.54592 0.55500 0.55502 0.59544 0.60832 0.60836 0.62677 0.62680 0.64590 0.71334 0.71345 0.73633 0.75442 0.79068 0.79071 0.82095 0.82105 0.82806 0.86121 0.88204 0.89673 0.89682 0.90826 0.92615 0.92619 0.96300 0.96303 0.97961 1.01205 1.02624 1.02627 1.02847 1.06171 1.07356 1.07369 1.09825 1.09845 1.09851 1.10515 1.11294 1.11296 1.14597 1.14603 1.19349 1.20215 1.20485 1.20488 1.23392 1.23395 1.24661 1.25689 1.25691 1.27547 1.27549 1.28362 1.30454 1.30457 1.34507 1.35234 1.37899 1.37909 1.39728 1.41973 1.41978 1.44965 1.44978 1.46091 1.46097 1.48302 1.51006 1.51255 1.51257 1.52205 1.55778 1.55784 1.55940 1.56319 1.56319 1.58199 1.60713 1.61588 1.62464 1.62475 1.66536 1.66543 1.71954 1.72092 1.72099 1.74245 1.77676 1.77682 1.80563 1.80569 1.83184 1.88142 1.91620 1.92470 1.93948 1.94968 1.94976 1.98974 1.98980 2.01835 2.01856 2.13918 2.13928 2.28260 2.29518 2.29529 2.38885 2.42193 2.44540 2.44541 2.49184 2.49210 2.50082 2.50089 2.51156 2.55333 2.62222 2.62474 2.65060 2.66080 2.66091 2.67899 2.67902 2.69994 2.70001 2.72929 2.72941 2.75505 2.77326 2.77327 2.80573 2.81108 2.81111 2.82070 2.82074 2.87217 2.87228 2.88763 2.89361 2.91090 2.96388 2.96398 2.97934 2.97947 3.01144 3.08432 3.08451 3.08715 3.12667 3.13971 3.13977 3.14191 3.15710 3.15714 3.18482 3.21696 3.21701 3.22177 3.23047 3.26051 3.26868 3.27731 3.27902 3.27904 3.28953 3.30130 3.30138 3.32703 3.32708 3.37038 3.37055 3.39949 3.39971 3.45298 3.46373 3.46385 3.51720 3.51773 3.51786 3.54214 3.54263 3.54778 3.54802 3.55953 3.56934 3.56942 3.57348 3.57889 3.57894 3.60046 3.60055 3.61947 3.61950 3.62597 3.63926 3.63946 3.73115 3.74086 3.74091 3.74151 3.79834 3.79843 3.81437 3.81448 3.84575 3.86415 3.87547 3.89957 3.89961 3.94491 3.94500 3.95016 3.95024 3.97789 3.98227 3.99615 4.01189 4.01194 4.03072 4.03088 4.05646 4.05871 4.05874 4.08430 4.08912 4.08917 4.14541 4.14547 4.16588 4.23441 4.24600 4.24624 4.25280 4.26737 4.27049 4.27058 4.28163 4.28168 4.30132 4.30574 4.30593 4.34501 4.34508 4.35975 4.36744 4.36759 4.36831 4.36843 4.37290 4.38796 4.41833 4.41844 4.43851 4.43856 4.46662 4.49286 4.49297 4.53152 4.56844 4.59646 4.61011 4.61259 4.61280 4.65195 4.65209 4.69713 4.69725 4.74332 4.74338 4.75369 4.80558 4.82656 4.83687 4.83714 4.86395 4.86404 4.88600 4.94499 4.94512 4.96748 4.97826 4.97831 4.98588 5.06523 5.06531 5.11066 5.11671 5.12338 5.12342 5.19037 5.19051 5.19962 5.21584 5.21601 5.25283 5.25294 5.29098 5.29136 5.29179 5.29662 5.34735 5.34909 5.35970 5.35977 5.42441 5.42453 5.45993 5.48292 5.50058 5.50062 5.60061 5.63064 5.64640 5.64649 5.70489 5.70503 5.70676 5.71532 5.73019 5.73039 5.85535 5.85545 5.92277 5.96598 5.96622 5.99519 22.65041 23.38178 23.38179 23.39622 23.55178 23.55194 23.60821 23.77951</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="30">-10.28647 -10.28321 -10.28318 -10.28316 -10.27950 -10.27949 -10.27948 -10.27621 -0.98736 -0.85017 -0.85012 -0.78852 -0.69400 -0.69397 -0.68117 -0.56940 -0.56939 -0.53832 -0.51038 -0.50263 -0.50261 -0.49265 -0.46076 -0.46072 -0.40985 -0.40979 -0.40645 -0.36344 -0.36340 -0.26031</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="386">0.09147 0.11048 0.13388 0.13390 0.15486 0.15487 0.15754 0.16771 0.17708 0.17709 0.21292 0.22128 0.22132 0.24470 0.26310 0.26313 0.26348 0.27003 0.27536 0.27540 0.29358 0.29360 0.30994 0.32364 0.34339 0.34344 0.36848 0.36852 0.37941 0.37947 0.38381 0.42613 0.42846 0.42852 0.45569 0.47885 0.47891 0.48439 0.48532 0.48536 0.50008 0.51140 0.52230 0.52230 0.52588 0.52593 0.54223 0.54293 0.54295 0.54592 0.55500 0.55502 0.59544 0.60832 0.60836 0.62677 0.62680 0.64590 0.71334 0.71345 0.73633 0.75442 0.79068 0.79071 0.82095 0.82105 0.82806 0.86121 0.88204 0.89673 0.89682 0.90826 0.92615 0.92619 0.96300 0.96303 0.97961 1.01205 1.02624 1.02627 1.02847 1.06171 1.07356 1.07369 1.09825 1.09845 1.09851 1.10515 1.11294 1.11296 1.14597 1.14603 1.19349 1.20215 1.20485 1.20488 1.23392 1.23395 1.24661 1.25689 1.25691 1.27547 1.27549 1.28362 1.30454 1.30457 1.34507 1.35234 1.37899 1.37909 1.39728 1.41973 1.41978 1.44965 1.44978 1.46091 1.46097 1.48302 1.51006 1.51255 1.51257 1.52205 1.55778 1.55784 1.55940 1.56319 1.56319 1.58199 1.60713 1.61588 1.62464 1.62475 1.66536 1.66543 1.71954 1.72092 1.72099 1.74245 1.77676 1.77682 1.80563 1.80569 1.83184 1.88142 1.91620 1.92470 1.93948 1.94968 1.94976 1.98974 1.98980 2.01835 2.01856 2.13918 2.13928 2.28260 2.29518 2.29529 2.38885 2.42193 2.44540 2.44541 2.49184 2.49210 2.50082 2.50089 2.51156 2.55333 2.62222 2.62474 2.65060 2.66080 2.66091 2.67899 2.67902 2.69994 2.70001 2.72929 2.72941 2.75505 2.77326 2.77327 2.80573 2.81108 2.81111 2.82070 2.82074 2.87217 2.87228 2.88763 2.89361 2.91090 2.96388 2.96398 2.97934 2.97947 3.01144 3.08432 3.08451 3.08715 3.12667 3.13971 3.13977 3.14191 3.15710 3.15714 3.18482 3.21696 3.21701 3.22177 3.23047 3.26051 3.26868 3.27731 3.27902 3.27904 3.28953 3.30130 3.30138 3.32703 3.32708 3.37038 3.37055 3.39949 3.39971 3.45298 3.46373 3.46385 3.51720 3.51773 3.51786 3.54214 3.54263 3.54778 3.54802 3.55953 3.56934 3.56942 3.57348 3.57889 3.57894 3.60046 3.60055 3.61947 3.61950 3.62597 3.63926 3.63946 3.73115 3.74086 3.74091 3.74151 3.79834 3.79843 3.81437 3.81448 3.84575 3.86415 3.87547 3.89957 3.89961 3.94491 3.94500 3.95016 3.95024 3.97789 3.98227 3.99615 4.01189 4.01194 4.03072 4.03088 4.05646 4.05871 4.05874 4.08430 4.08912 4.08917 4.14541 4.14547 4.16588 4.23441 4.24600 4.24624 4.25280 4.26737 4.27049 4.27058 4.28163 4.28168 4.30132 4.30574 4.30593 4.34501 4.34508 4.35975 4.36744 4.36759 4.36831 4.36843 4.37290 4.38796 4.41833 4.41844 4.43851 4.43856 4.46662 4.49286 4.49297 4.53152 4.56844 4.59646 4.61011 4.61259 4.61280 4.65195 4.65209 4.69713 4.69725 4.74332 4.74338 4.75369 4.80558 4.82656 4.83687 4.83714 4.86395 4.86404 4.88600 4.94499 4.94512 4.96748 4.97826 4.97831 4.98588 5.06523 5.06531 5.11066 5.11671 5.12338 5.12342 5.19037 5.19051 5.19962 5.21584 5.21601 5.25283 5.25294 5.29098 5.29136 5.29179 5.29662 5.34735 5.34909 5.35970 5.35977 5.42441 5.42453 5.45993 5.48292 5.50058 5.50062 5.60061 5.63064 5.64640 5.64649 5.70489 5.70503 5.70676 5.71532 5.73019 5.73039 5.85535 5.85545 5.92277 5.96598 5.96622 5.99519 22.65041 23.38178 23.38179 23.39622 23.55178 23.55194 23.60821 23.77951</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.anisospin">
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4109 0.9043 -0.1154 0.1448 0.1897 0.9711 0.9001 0.3823 -0.209</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2609 -0.2039 0.9436 0.9302 0.2081 0.3022 -0.258 0.9566 0.1354</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1315 0.9709 0.2001 0.8122 -0.2212 0.5398 -0.5684 -0.0916 0.8177</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6461 0.7632 0.0091 -0.1982 -0.1793 0.9636 0.7371 0.6208 0.2671</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1075 0.8895 -0.4441 0.7437 0.3684 0.5579 -0.6598 0.2702 0.7011</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0452 0.9617 -0.2704 0.3735 0.2348 0.8974 0.9265 -0.1416 -0.3485</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9334 0.2908 0.2102 -0.2713 0.9554 -0.117 -0.2349 0.0521 0.9706</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0401 0.9066 -0.4202 0.8941 0.2203 0.39 -0.4461 0.36 0.8193</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4173 0.8411 -0.344 0.8618 0.2461 -0.4436 0.2885 0.4816 0.8275</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9697 0.1901 0.1532 -0.2384 0.6013 0.7626 -0.0529 0.7761 -0.6284</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4306 0.7204 -0.5437 0.8904 0.2407 -0.3864 0.1475 0.6505 0.7451</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7564 0.1971 -0.6237 0.5789 0.2421 0.7786 -0.3044 0.95 -0.069</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9801 0.1957 0.0346 -0.1257 0.4758 0.8705 -0.1539 0.8575 -0.4909</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3847 -0.1522 0.9104 0.5259 0.7745 0.3517 0.7586 -0.614 0.2179</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9679 -0.1278 0.2162 -0.0775 0.6669 0.7411 0.2389 0.7341 -0.6356</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1607 -0.3192 0.934 0.2 0.9372 0.2859 0.9665 -0.1409 -0.2145</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4021 -0.2315 0.8858 0.644 0.7592 -0.0939 0.6508 -0.6083 -0.4544</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8749 0.145 -0.462 0.4794 -0.3936 0.7844 0.0681 0.9078 0.4139</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9388 0.2638 -0.2217 0.3098 -0.3642 0.8783 -0.1509 0.8932 0.4236</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0003 0.0000 0.2540</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2540</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.8339 -49.8342 -51.8508</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0000 -0.0005 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6724 0.6721 -1.3445 -0.0000 -0.0005 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.7775 -4.3094 1.1762 -0.7768 4.3070 0.1583 0.0003 -0.0008 0.1568 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-409.1817 -409.0644 -308.8034 0.0045 -0.0853 -0.0043 0.1039 -0.0028 0.0013 -136.3686 -116.1308 -116.1050 -0.1065 0.0819 -0.0052</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="388">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="386">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="30">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="30">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-N1848</scalar>
                           <formula concise="C 8.0 H 12.0" formalCharge="0">
                              <atomArray count="8.0 12.0" elementType="C H"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">HUILINGS</scalar>
                           <scalar dataType="xsd:string">10-Jun-2025</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevA.03</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-311.9715234</scalar>
                           <scalar dataType="xsd:string">S2=0.</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.</scalar>
                           <scalar dataType="xsd:string">RMSD=5.805e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-0.0999474,-0.0001049,-0.000011</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-0.9995858,0.4999065,0.4996794,-0.0000113,-0.0001722,0.000031</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C8H12)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.346912</scalar>
                           <scalar dataType="xsd:string">1.382428</scalar>
                           <scalar dataType="xsd:string">-0.682519</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.491673</scalar>
                           <scalar dataType="xsd:string">0.000085</scalar>
                           <scalar dataType="xsd:string">0.000002</scalar>
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