<?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">23-Apr-2024</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">21</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">21</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">31</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">430</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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H13)]</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>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="2">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-2.29711" y3="-0.00005" z3="0.04315"/>
                  <atom elementType="C" id="a2" x3="-0.78109" y3="-0.00004" z3="-0.01166"/>
                  <atom elementType="C" id="a3" x3="-0.16791" y3="1.25342" z3="-0.68867"/>
                  <atom elementType="C" id="a4" x3="1.31973" y3="1.25582" z3="-0.19696"/>
                  <atom elementType="C" id="a5" x3="-0.16781" y3="-1.25342" z3="-0.68873"/>
                  <atom elementType="C" id="a6" x3="1.3198" y3="-1.25577" z3="-0.19692"/>
                  <atom elementType="C" id="a7" x3="1.33154" y3="0.00004" z3="0.64553"/>
                  <atom elementType="C" id="a8" x3="-0.0146" y3="-0.00001" z3="1.34024"/>
                  <atom elementType="H" id="a9" x3="-2.67608" y3="0.89086" z3="0.56815"/>
                  <atom elementType="H" id="a10" x3="-2.67612" y3="-0.89122" z3="0.56768"/>
                  <atom elementType="H" id="a11" x3="-2.72713" y3="0.00024" z3="-0.97177"/>
                  <atom elementType="H" id="a12" x3="-0.69745" y3="2.16075" z3="-0.35748"/>
                  <atom elementType="H" id="a13" x3="-0.25478" y3="1.20684" z3="-1.78537"/>
                  <atom elementType="H" id="a14" x3="1.53508" y3="2.15395" z3="0.40185"/>
                  <atom elementType="H" id="a15" x3="2.04445" y3="1.22144" z3="-1.02306"/>
                  <atom elementType="H" id="a16" x3="-0.2546" y3="-1.20672" z3="-1.78543"/>
                  <atom elementType="H" id="a17" x3="-0.69732" y3="-2.16081" z3="-0.35768"/>
                  <atom elementType="H" id="a18" x3="1.53508" y3="-2.15385" z3="0.40198"/>
                  <atom elementType="H" id="a19" x3="2.04459" y3="-1.22146" z3="-1.02297"/>
                  <atom elementType="H" id="a20" x3="-0.21542" y3="-0.89881" z3="1.94409"/>
                  <atom elementType="H" id="a21" x3="-0.2155" y3="0.89877" z3="1.94409"/>
               </atomArray>
               <bondArray/>
               <formula concise="C8H13"/>
               <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">2</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/8C.13H">
<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;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2971,-.0001,.0432;-.7811,0,-.0117;-.1679,1.2534,-.6887;1.3197,1.2558,-.197;-.1678,-1.2534,-.6887;1.3198,-1.2558,-.1969;1.3315,0,.6455;-.0146,0,1.3402;-2.6761,.8909,.5682;-2.6761,-.8912,.5677;-2.7271,.0002,-.9718;-.6975,2.1608,-.3575;-.2548,1.2068,-1.7854;1.5351,2.154,.4018;2.0444,1.2214,-1.0231;-.2546,-1.2067,-1.7854;-.6973,-2.1608,-.3577;1.5351,-2.1538,.402;2.0446,-1.2215,-1.023;-.2154,-.8988,1.9441;-.2155,.8988,1.9441;</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/2940786.1.pod_smp.q/Gau-35206.inp" -scrdir="/work/2940786.1.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">483</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">430</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">629</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">483</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">397.8654049253</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="2">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="-2.297112" y3="-0.000047" z3="0.043147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="-0.781093" y3="-0.000035" z3="-0.011664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="-0.167911" y3="1.253422" z3="-0.68867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.319726" y3="1.255823" z3="-0.196955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.167814" y3="-1.253416" z3="-0.688727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.319799" y3="-1.255767" z3="-0.196919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.331544" y3="0.000038" z3="0.64553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.014603" y3="-0.000013" z3="1.340244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="-2.676078" y3="0.89086" z3="0.568152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.676116" y3="-0.891218" z3="0.567675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="-2.727129" y3="0.000239" z3="-0.97177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="-0.697452" y3="2.160746" z3="-0.357477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="-0.254783" y3="1.206841" z3="-1.785371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="1.535076" y3="2.153954" z3="0.401851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="2.044453" y3="1.221435" z3="-1.023063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="-0.2546" y3="-1.206723" z3="-1.785431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-0.69732" y3="-2.160811" z3="-0.357679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="1.535078" y3="-2.153853" z3="0.401983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="2.044589" y3="-1.221457" z3="-1.022973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.215421" y3="-0.898809" z3="1.944094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-0.215504" y3="0.89877" z3="1.944085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.0856</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.13H">
<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;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2971,0,.0431;-.7811,0,-.0117;-.1679,1.2534,-.6887;1.3197,1.2558,-.197;-.1678,-1.2534,-.6887;1.3198,-1.2558,-.1969;1.3315,0,.6455;-.0146,0,1.3402;-2.6761,.8909,.5682;-2.6761,-.8912,.5677;-2.7271,.0002,-.9718;-.6975,2.1607,-.3575;-.2548,1.2068,-1.7854;1.5351,2.154,.4019;2.0445,1.2214,-1.0231;-.2546,-1.2067,-1.7854;-.6973,-2.1608,-.3577;1.5351,-2.1539,.402;2.0446,-1.2215,-1.023;-.2154,-.8988,1.9441;-.2155,.8988,1.9441;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 1.517010 0.000000 2.576866 1.550962 0.000000 3.836193 2.454578 1.566797 0.000000 2.576914 1.550964 2.506838 2.958191 0.000000 3.836210 2.454573 2.958231 2.511590 1.566803 0.000000 3.678316 2.212496 2.366311 1.512255 2.366318 1.512251 0.000000 2.625321 1.554079 2.389790 2.391765 2.389815 2.391739 1.514840 0.000000 1.101345 2.172751 2.828773 4.084732 3.531155 4.600041 4.106164 2.910881 0.000000 1.101344 2.172775 3.531144 4.600130 2.828659 4.084708 4.106305 2.911144 1.782078 0.000000 1.102257 2.169991 2.863601 4.307420 2.863889 4.307618 4.369037 3.564156 1.779655 1.779660 0.000000 2.718168 2.189876 1.101517 2.216678 3.470842 3.970849 3.129138 2.831505 2.526729 3.753066 3.027331 0.000000 2.995190 2.208979 1.101122 2.237084 2.695006 3.326699 3.143579 3.359115 3.391399 3.975114 2.868855 1.773350 0.000000 4.410675 3.189875 2.213675 1.100720 3.962242 3.468583 2.177191 2.814544 4.399645 5.199491 4.969076 2.358136 2.980698 0.000000 4.634437 3.240158 2.237721 1.099485 3.336284 2.710012 2.187293 3.364055 4.992460 5.410871 4.925642 2.973778 2.422357 1.777480 0.000000 2.995266 2.208968 2.694942 3.326543 1.101123 2.237076 3.143517 3.359106 3.975269 3.391223 2.869181 3.684429 2.413564 4.391047 3.429694 0.000000 2.718253 2.189908 3.470852 3.970856 1.101515 2.216691 3.129215 2.831624 3.753044 2.526614 3.027766 4.321557 3.684457 4.917080 4.404503 1.773347 0.000000 4.410592 3.189778 3.962224 3.468572 2.213657 1.100721 2.177151 2.814404 5.199204 4.399529 4.969277 4.916984 4.391171 4.307807 3.699025 2.980735 2.358121 0.000000 4.634525 3.240231 3.336456 2.710101 2.237737 1.099483 2.187324 3.364074 5.410939 4.992422 4.925896 4.404653 3.430014 3.699071 2.442892 2.422360 2.973729 1.777488 0.000000 2.958853 2.225482 3.400853 3.403411 2.657021 2.658619 2.210723 1.101271 3.339306 2.819505 3.952117 3.858816 4.283015 3.842150 4.290278 3.742419 2.668901 2.649054 3.743692 0.000000 2.958805 2.225465 2.656961 2.658659 3.400864 3.403393 2.210729 1.101270 2.819163 3.339637 3.951940 2.668716 3.742365 2.649246 3.743726 4.282980 3.858925 3.842021 4.290317 1.797579 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C8H13(2)</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="2">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="-2.297112" y3="-0.000047" z3="0.043147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="-0.781093" y3="-0.000035" z3="-0.011664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="-0.167911" y3="1.253422" z3="-0.68867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.319726" y3="1.255823" z3="-0.196955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.167814" y3="-1.253416" z3="-0.688727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.319799" y3="-1.255767" z3="-0.196919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.331544" y3="0.000038" z3="0.64553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.014603" y3="-0.000013" z3="1.340244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="-2.676078" y3="0.89086" z3="0.568152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.676116" y3="-0.891218" z3="0.567675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="-2.727129" y3="0.000239" z3="-0.97177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="-0.697452" y3="2.160746" z3="-0.357477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="-0.254783" y3="1.206841" z3="-1.785371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="1.535076" y3="2.153954" z3="0.401851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a15" x3="2.044453" y3="1.221435" z3="-1.023063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="-0.2546" y3="-1.206723" z3="-1.785431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a17" x3="-0.69732" y3="-2.160811" z3="-0.357679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="1.535078" y3="-2.153853" z3="0.401983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a19" x3="2.044589" y3="-1.221457" z3="-1.022973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-0.215421" y3="-0.898809" z3="1.944094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-0.215504" y3="0.89877" z3="1.944085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.0856</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/8C.13H">
<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;21/rA:21nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2971,0,.0431;-.7811,0,-.0117;-.1679,1.2534,-.6887;1.3197,1.2558,-.197;-.1678,-1.2534,-.6887;1.3198,-1.2558,-.1969;1.3315,0,.6455;-.0146,0,1.3402;-2.6761,.8909,.5682;-2.6761,-.8912,.5677;-2.7271,.0002,-.9718;-.6975,2.1607,-.3575;-.2548,1.2068,-1.7854;1.5351,2.154,.4019;2.0445,1.2214,-1.0231;-.2546,-1.2067,-1.7854;-.6973,-2.1608,-.3577;1.5351,-2.1539,.402;2.0446,-1.2215,-1.023;-.2154,-.8988,1.9441;-.2155,.8988,1.9441;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">3.1461326 2.2182643 1.8433314</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">-312.629093012</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7540</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="21">C C C C C C C C H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="21">13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="21">0.00033 0.05043 0.04126 -0.00017 0.04126 -0.00017 0.24482 -0.00104 0.00003 0.00003 0.00197 0.00064 -0.00018 0.00613 0.00025 -0.00018 0.00064 0.00613 0.00025 0.00152 0.00152</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="21">0.37448 56.68882 46.38080 -0.19199 46.38231 -0.19239 275.22006 -1.17089 0.14398 0.14208 8.79979 2.85682 -0.82230 27.41858 1.10778 -0.82415 2.85788 27.41554 1.10888 6.79732 6.79737</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="21">0.13363 20.22798 16.54982 -0.06851 16.55036 -0.06865 98.20536 -0.41780 0.05138 0.05070 3.13998 1.01939 -0.29342 9.78363 0.39528 -0.29408 1.01976 9.78255 0.39567 2.42545 2.42547</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="21">0.12491 18.90936 15.47097 -0.06404 15.47147 -0.06417 91.80353 -0.39057 0.04803 0.04739 2.93529 0.95293 -0.27429 9.14585 0.36952 -0.27491 0.95329 9.14484 0.36988 2.26734 2.26736</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="21">0.013540 0.010725 0.047373 -0.019601 0.047374 -0.019600 0.423621 0.033300 0.003759 0.003759 0.002513 0.000806 -0.001148 -0.009278 -0.005799 -0.001149 0.000805 -0.009278 -0.005799 0.006199 0.006200</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="21">-0.006847 -0.028971 -0.028548 0.011763 -0.028551 0.011764 -0.518747 -0.021124 -0.001709 -0.001708 -0.002556 0.003460 -0.005100 0.019828 -0.002155 -0.005101 0.003461 0.019828 -0.002153 -0.005958 -0.005959</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="21">-0.006692 0.018247 -0.018825 0.007837 -0.018823 0.007836 0.095126 -0.012175 -0.002050 -0.002050 0.000043 -0.004265 0.006248 -0.010549 0.007954 0.006250 -0.004266 -0.010550 0.007952 -0.000241 -0.000241</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="21">0.000000 0.000001 -0.011277 -0.004860 0.011277 0.004858 0.000031 0.000002 -0.001614 0.001614 -0.000000 -0.006435 -0.001752 0.000667 0.004298 0.001752 0.006435 -0.000667 -0.004299 0.008852 -0.008851</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="21">0.004499 0.035001 0.033321 0.009118 0.033327 0.009114 0.755267 -0.016821 -0.000536 -0.000535 0.001466 0.002370 0.004511 0.000309 -0.004642 0.004511 0.002371 0.000309 -0.004642 -0.010066 -0.010067</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="21">0.000000 0.000001 -0.009975 -0.027675 0.009975 0.027674 0.000026 -0.000001 0.000508 -0.000508 -0.000001 0.000052 -0.002862 -0.004801 -0.012189 0.002861 -0.000051 0.004800 0.012189 -0.005701 0.005700</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1904.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Apr 23 18:08:51 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-10.29594 -10.29339 -10.28063 -10.28063 -10.27844 -10.27843 -10.27544 -10.27306 -0.98463 -0.85251 -0.84108 -0.79252 -0.75513 -0.69960 -0.64087 -0.60002 -0.56657 -0.55277 -0.54337 -0.49918 -0.49361 -0.47987 -0.45990 -0.44323 -0.43072 -0.41910 -0.40746 -0.40564 -0.37886 -0.37330 -0.27743</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="399">0.10244 0.13055 0.13742 0.14363 0.16532 0.17065 0.17710 0.18440 0.19014 0.19257 0.20222 0.21456 0.22419 0.22494 0.23539 0.24496 0.25679 0.25928 0.27032 0.28219 0.28491 0.29672 0.31742 0.32636 0.33265 0.34932 0.35629 0.36584 0.38855 0.39312 0.40030 0.42093 0.42230 0.43836 0.45386 0.47307 0.48061 0.48569 0.49115 0.49139 0.50426 0.50609 0.51287 0.52060 0.52120 0.52592 0.52669 0.54373 0.54432 0.54876 0.55709 0.56214 0.57040 0.57492 0.59700 0.60056 0.61863 0.62948 0.63757 0.65645 0.67683 0.70239 0.74731 0.74974 0.78606 0.78931 0.80090 0.81337 0.82563 0.85134 0.85683 0.89369 0.90657 0.91919 0.93751 0.95665 0.95970 0.96353 0.99691 1.00054 1.00146 1.00725 1.03524 1.03732 1.06542 1.06805 1.09494 1.10610 1.10770 1.12713 1.15311 1.15380 1.16900 1.17569 1.18396 1.18821 1.19210 1.20032 1.20742 1.22523 1.24108 1.24162 1.25378 1.26965 1.28034 1.29529 1.30772 1.32189 1.32546 1.35566 1.35796 1.37876 1.39274 1.40975 1.41950 1.42256 1.43715 1.44022 1.45422 1.47555 1.48614 1.49077 1.51077 1.51111 1.52536 1.53134 1.54722 1.54877 1.57384 1.58119 1.59510 1.60749 1.61979 1.62539 1.63367 1.67997 1.68148 1.70397 1.70524 1.70866 1.72947 1.74740 1.76373 1.77603 1.80107 1.82083 1.84956 1.87421 1.88233 1.91706 1.93251 1.95392 2.01116 2.04509 2.06328 2.09731 2.10697 2.15046 2.15371 2.22385 2.24654 2.24906 2.30717 2.30766 2.37372 2.41800 2.44499 2.45518 2.49696 2.50558 2.53234 2.54928 2.55373 2.58134 2.59093 2.59729 2.63035 2.63246 2.67051 2.67375 2.69362 2.71758 2.72957 2.74224 2.75649 2.77366 2.77796 2.79879 2.83087 2.83091 2.85479 2.86174 2.87752 2.88754 2.88908 2.91664 2.93940 2.94213 2.96021 2.96540 2.99624 3.00782 3.01384 3.02834 3.05860 3.07018 3.07810 3.07812 3.09531 3.12447 3.13052 3.15763 3.16095 3.19958 3.20140 3.23311 3.25132 3.25890 3.26527 3.27244 3.29573 3.29697 3.30300 3.31617 3.32091 3.34865 3.36443 3.37198 3.37588 3.38735 3.40077 3.40735 3.43266 3.43958 3.45561 3.45952 3.47566 3.49226 3.50553 3.51270 3.52481 3.54048 3.54509 3.56169 3.57758 3.60552 3.61388 3.61762 3.62871 3.65038 3.65280 3.66751 3.68643 3.68913 3.69771 3.74902 3.75104 3.75480 3.75841 3.76317 3.79043 3.79920 3.80489 3.83376 3.84235 3.84846 3.87350 3.87760 3.89757 3.91532 3.92373 3.94182 3.94212 3.95311 3.95672 3.97579 4.00129 4.00725 4.02364 4.03789 4.05989 4.07863 4.08235 4.11205 4.11931 4.13930 4.14738 4.15397 4.16360 4.17981 4.19969 4.20016 4.20822 4.22801 4.23433 4.24898 4.25894 4.26309 4.28145 4.29197 4.31124 4.31487 4.34362 4.34697 4.37346 4.37899 4.38378 4.38945 4.40598 4.41006 4.44640 4.45265 4.46416 4.46999 4.51185 4.53445 4.53757 4.54216 4.54895 4.56450 4.56728 4.59148 4.60897 4.62034 4.64819 4.67302 4.67395 4.70025 4.72017 4.72677 4.76125 4.77726 4.80040 4.81738 4.84522 4.85957 4.90118 4.91312 4.91696 4.91930 4.93196 4.93343 4.96928 4.97914 5.01199 5.01632 5.03728 5.06511 5.06742 5.09798 5.10168 5.13239 5.13349 5.14605 5.17529 5.17546 5.19381 5.21534 5.24246 5.28226 5.31568 5.32037 5.36471 5.37415 5.37702 5.38035 5.39739 5.44320 5.45050 5.45748 5.47746 5.50887 5.53731 5.54564 5.59362 5.60001 5.60524 5.61889 5.66057 5.69015 5.70895 5.71407 5.76169 5.79592 5.80851 5.81831 5.83445 5.88196 5.88821 5.93893 6.00168 22.72674 23.24892 23.37286 23.45900 23.57658 23.59734 23.62829 23.75958</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="30">-10.29514 -10.28131 -10.27973 -10.27972 -10.27860 -10.27859 -10.27557 -10.27298 -0.97576 -0.84545 -0.83822 -0.78846 -0.74974 -0.69749 -0.63516 -0.59134 -0.56423 -0.55118 -0.52330 -0.49385 -0.49228 -0.47816 -0.45590 -0.44082 -0.42687 -0.41502 -0.40407 -0.40113 -0.37380 -0.36925</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="400">0.01763 0.10318 0.13197 0.13807 0.14369 0.16588 0.17211 0.17759 0.18435 0.19210 0.19469 0.20239 0.21629 0.22427 0.22896 0.23697 0.24552 0.26014 0.26017 0.27226 0.28489 0.28704 0.29713 0.32111 0.33037 0.33507 0.35689 0.35716 0.36805 0.38899 0.39390 0.40160 0.42289 0.42469 0.43927 0.45644 0.47377 0.48067 0.48734 0.49291 0.49311 0.50661 0.50810 0.51419 0.52254 0.52357 0.52748 0.52851 0.54473 0.54857 0.55077 0.55777 0.56471 0.57207 0.57839 0.59951 0.60540 0.62303 0.63315 0.63909 0.65857 0.67794 0.71055 0.75018 0.75060 0.78628 0.79048 0.80429 0.81399 0.82626 0.85149 0.86387 0.89383 0.90821 0.92031 0.93755 0.95937 0.96288 0.96440 0.99722 1.00202 1.00413 1.00854 1.03809 1.04007 1.06837 1.06992 1.09931 1.10689 1.11029 1.12829 1.15353 1.15721 1.17335 1.17893 1.18818 1.18976 1.19334 1.20577 1.21009 1.22834 1.24456 1.24723 1.25514 1.27391 1.28346 1.29722 1.30939 1.32425 1.32867 1.35721 1.36104 1.38116 1.39521 1.41424 1.42041 1.42301 1.43810 1.44335 1.45689 1.47932 1.48763 1.49260 1.51283 1.51370 1.52707 1.53219 1.54910 1.55020 1.57490 1.58183 1.59677 1.60983 1.62357 1.62672 1.63485 1.68156 1.68337 1.70490 1.70731 1.70968 1.73034 1.74961 1.77581 1.77707 1.80248 1.82173 1.85215 1.87673 1.88392 1.92363 1.93528 1.95486 2.02597 2.04890 2.06618 2.09930 2.11176 2.15493 2.15882 2.22786 2.25065 2.25542 2.30865 2.31428 2.38207 2.42608 2.45520 2.45771 2.50124 2.50832 2.53362 2.55376 2.55583 2.58351 2.59476 2.60284 2.63446 2.63573 2.67160 2.67724 2.69544 2.72065 2.73204 2.74404 2.76272 2.77479 2.78246 2.80207 2.83218 2.83401 2.85870 2.86414 2.87871 2.88936 2.89395 2.92392 2.94150 2.94592 2.96239 2.96934 2.99724 3.01068 3.01635 3.02915 3.06267 3.07100 3.08036 3.08770 3.10129 3.12983 3.13152 3.16369 3.16527 3.20118 3.20633 3.23394 3.25234 3.26119 3.26904 3.27996 3.29799 3.29849 3.30905 3.32143 3.32328 3.35369 3.37231 3.37507 3.37888 3.38843 3.40201 3.41153 3.44333 3.44490 3.46043 3.46234 3.48048 3.49352 3.50943 3.51494 3.52873 3.54306 3.54802 3.56347 3.58182 3.60861 3.61641 3.61982 3.62983 3.65337 3.65547 3.66890 3.69108 3.69360 3.70014 3.75078 3.75572 3.75620 3.76392 3.76776 3.79192 3.80183 3.81606 3.83655 3.84337 3.85390 3.87442 3.88031 3.90056 3.91637 3.93049 3.94328 3.94709 3.96086 3.96149 3.98084 4.00429 4.01849 4.02771 4.04135 4.06371 4.08319 4.08470 4.11690 4.12210 4.14183 4.15140 4.16041 4.16499 4.18315 4.20428 4.20460 4.20991 4.23081 4.23517 4.25394 4.26437 4.26493 4.28345 4.29703 4.31392 4.31630 4.34539 4.34848 4.37481 4.38366 4.38760 4.39193 4.40783 4.41389 4.44848 4.45426 4.46855 4.47250 4.51589 4.53627 4.54061 4.54479 4.55121 4.56615 4.56926 4.59458 4.61646 4.62242 4.65066 4.67631 4.67740 4.70166 4.72292 4.73169 4.76477 4.78046 4.80151 4.81909 4.84711 4.86372 4.90371 4.91636 4.92191 4.92194 4.93326 4.93483 4.97046 4.98214 5.01337 5.01838 5.03917 5.06880 5.06973 5.10112 5.10508 5.13484 5.13505 5.14796 5.17892 5.17941 5.19616 5.21660 5.24734 5.28443 5.31847 5.32205 5.36580 5.37546 5.37806 5.38143 5.39895 5.44544 5.45135 5.45921 5.47814 5.51015 5.53808 5.54747 5.59455 5.60220 5.60696 5.62038 5.66235 5.69119 5.70950 5.71547 5.76268 5.79629 5.80922 5.81979 5.83544 5.88352 5.88857 5.94150 6.00237 22.74254 23.25483 23.37350 23.45937 23.57709 23.59734 23.62911 23.75982</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-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">-0.2077 -2.0E-4 0.9782 -1.0E-4 1.0 2.0E-4 0.9782 0.0 0.2077</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0076 -0.0068 0.0145</vector3>
                        <vector3 dictRef="g:coupling.mhz">-1.026 -0.919 1.945</vector3>
                        <vector3 dictRef="g:coupling.g">-0.366 -0.328 0.694</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.342 -0.306 0.649</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">-0.0 1.0 0.0 0.7439 0.0 -0.6683 0.6683 0.0 0.7439</matrix>
                        <vector3 dictRef="g:coupling.au">-0.029 -0.0207 0.0497</vector3>
                        <vector3 dictRef="g:coupling.mhz">-3.888 -2.78 6.668</vector3>
                        <vector3 dictRef="g:coupling.g">-1.387 -0.992 2.379</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.297 -0.927 2.224</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">-0.2131 0.6267 0.7495 0.3574 0.764 -0.5372 0.9093 -0.1534 0.3869</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0366 -0.0268 0.0635</vector3>
                        <vector3 dictRef="g:coupling.mhz">-4.917 -3.598 8.515</vector3>
                        <vector3 dictRef="g:coupling.g">-1.754 -1.284 3.038</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.64 -1.2 2.84</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">0.8387 -0.2611 -0.4779 0.5191 0.6485 0.5568 -0.1645 0.7151 -0.6794</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0233 -0.0159 0.0392</vector3>
                        <vector3 dictRef="g:coupling.mhz">-3.124 -2.132 5.257</vector3>
                        <vector3 dictRef="g:coupling.g">-1.115 -0.761 1.876</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.042 -0.711 1.753</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">-0.2132 -0.6268 0.7495 -0.3575 0.764 0.5372 0.9093 0.1534 0.3869</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0366 -0.0268 0.0635</vector3>
                        <vector3 dictRef="g:coupling.mhz">-4.917 -3.598 8.515</vector3>
                        <vector3 dictRef="g:coupling.g">-1.755 -1.284 3.038</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.64 -1.2 2.84</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">0.8387 0.2611 -0.4779 -0.5191 0.6484 -0.5569 0.1645 0.7151 0.6794</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0233 -0.0159 0.0392</vector3>
                        <vector3 dictRef="g:coupling.mhz">-3.124 -2.133 5.257</vector3>
                        <vector3 dictRef="g:coupling.g">-1.115 -0.761 1.876</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.042 -0.711 1.753</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">0.0 1.0 -1.0E-4 -0.6275 1.0E-4 0.7786 0.7786 0.0 0.6275</matrix>
                        <vector3 dictRef="g:coupling.au">-0.5187 -0.5135 1.0323</vector3>
                        <vector3 dictRef="g:coupling.mhz">-69.611 -68.913 138.524</vector3>
                        <vector3 dictRef="g:coupling.g">-24.839 -24.59 49.429</vector3>
                        <vector3 dictRef="g:coupling.ten">-23.22 -22.987 46.207</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">-0.0 1.0 1.0E-4 0.3131 -1.0E-4 0.9497 0.9497 0.0 -0.3131</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0211 -0.0177 0.0388</vector3>
                        <vector3 dictRef="g:coupling.mhz">-2.835 -2.378 5.213</vector3>
                        <vector3 dictRef="g:coupling.g">-1.011 -0.849 1.86</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.946 -0.793 1.739</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">0.1261 0.7157 -0.6869 0.2572 0.6451 0.7195 0.9581 -0.2674 -0.1028</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0025 -0.0018 0.0043</vector3>
                        <vector3 dictRef="g:coupling.mhz">-1.324 -0.953 2.277</vector3>
                        <vector3 dictRef="g:coupling.g">-0.472 -0.34 0.812</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.441 -0.318 0.759</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">-0.1261 0.7153 0.6873 0.2573 -0.6456 0.7191 0.9581 0.2675 -0.1026</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0025 -0.0018 0.0043</vector3>
                        <vector3 dictRef="g:coupling.mhz">-1.324 -0.953 2.277</vector3>
                        <vector3 dictRef="g:coupling.g">-0.472 -0.34 0.812</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.441 -0.318 0.759</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">-1.0E-4 1.0 4.0E-4 -0.4219 -4.0E-4 0.9067 0.9067 -1.0E-4 0.4219</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0026 -6.0E-4 0.0032</vector3>
                        <vector3 dictRef="g:coupling.mhz">-1.364 -0.341 1.705</vector3>
                        <vector3 dictRef="g:coupling.g">-0.487 -0.122 0.608</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.455 -0.114 0.569</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">-0.5923 -0.3945 0.7025 0.4897 0.5161 0.7027 -0.6398 0.7602 -0.1125</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0063 -0.0026 0.0089</vector3>
                        <vector3 dictRef="g:coupling.mhz">-3.357 -1.374 4.732</vector3>
                        <vector3 dictRef="g:coupling.g">-1.198 -0.49 1.688</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.12 -0.458 1.578</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">0.215 0.9655 0.1473 0.8805 -0.1264 -0.4569 0.4225 -0.2279 0.8773</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0059 -0.0032 0.0092</vector3>
                        <vector3 dictRef="g:coupling.mhz">-3.162 -1.727 4.89</vector3>
                        <vector3 dictRef="g:coupling.g">-1.128 -0.616 1.745</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.055 -0.576 1.631</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">-0.192 0.1533 0.9694 0.9812 0.0093 0.1929 0.0205 0.9881 -0.1522</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0114 -0.0092 0.0206</vector3>
                        <vector3 dictRef="g:coupling.mhz">-6.066 -4.915 10.981</vector3>
                        <vector3 dictRef="g:coupling.g">-2.165 -1.754 3.918</vector3>
                        <vector3 dictRef="g:coupling.ten">-2.024 -1.639 3.663</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">-0.2858 0.8321 0.4753 0.9233 0.1062 0.3692 -0.2567 -0.5444 0.7986</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0106 -0.0072 0.0178</vector3>
                        <vector3 dictRef="g:coupling.mhz">-5.652 -3.821 9.473</vector3>
                        <vector3 dictRef="g:coupling.g">-2.017 -1.363 3.38</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.885 -1.274 3.16</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">-0.2151 0.9655 -0.1472 0.8805 0.1265 -0.4568 0.4224 0.2278 0.8773</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0059 -0.0032 0.0092</vector3>
                        <vector3 dictRef="g:coupling.mhz">-3.162 -1.728 4.89</vector3>
                        <vector3 dictRef="g:coupling.g">-1.128 -0.616 1.745</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.055 -0.576 1.631</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">-0.5923 0.3944 0.7026 0.4898 -0.5162 0.7026 0.6398 0.7603 0.1125</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0063 -0.0026 0.0089</vector3>
                        <vector3 dictRef="g:coupling.mhz">-3.358 -1.374 4.732</vector3>
                        <vector3 dictRef="g:coupling.g">-1.198 -0.49 1.688</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.12 -0.458 1.578</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">-0.1921 -0.1532 0.9693 0.9812 -0.0093 0.1929 -0.0205 0.9881 0.1521</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0114 -0.0092 0.0206</vector3>
                        <vector3 dictRef="g:coupling.mhz">-6.066 -4.915 10.981</vector3>
                        <vector3 dictRef="g:coupling.g">-2.165 -1.754 3.918</vector3>
                        <vector3 dictRef="g:coupling.ten">-2.024 -1.639 3.663</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">0.2859 0.8321 -0.4753 0.9232 -0.1063 0.3693 -0.2568 0.5444 0.7986</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0106 -0.0072 0.0178</vector3>
                        <vector3 dictRef="g:coupling.mhz">-5.652 -3.821 9.473</vector3>
                        <vector3 dictRef="g:coupling.g">-2.017 -1.363 3.38</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.885 -1.274 3.16</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 cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4234 0.902 0.0845 0.5142 0.1625 0.8421 0.7458 0.4 -0.5326</matrix>
                        <vector3 dictRef="g:coupling.au">-0.0106 -0.0075 0.0181</vector3>
                        <vector3 dictRef="g:coupling.mhz">-5.681 -3.995 9.676</vector3>
                        <vector3 dictRef="g:coupling.g">-2.027 -1.426 3.453</vector3>
                        <vector3 dictRef="g:coupling.ten">-1.895 -1.333 3.228</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">20</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">-0.6860 -0.0000 -0.4657</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8291</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.4583 -50.1060 -51.2061</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0001 -1.7722 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.8681 1.4841 0.3840 -0.0001 -1.7722 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.7542 -0.0005 -3.9389 -0.6324 -0.0002 -4.3152 -1.9701 0.0004 3.7407 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-598.7247 -374.2789 -240.6541 -0.0004 -11.4043 0.0026 0.0004 -4.6932 -0.0008 -157.7809 -138.2966 -102.9598 0.0001 -0.9844 -0.0020</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="401">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="400">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="31">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
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                        </list>
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               </module>
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         </module>
      </module>
   </module>
</module>
