<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <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:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1-3,5-7,9-18</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">4,8,19-24</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">25-28</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">29-33</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbeh-3c</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.22092537"
                        y3="-2.98971616"
                        z3="-0.3381369"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.42506043"
                        y3="-2.46606995"
                        z3="0.05337776"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.01730659"
                        y3="-2.27811689"
                        z3="-0.18184789"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.3342443"
                        y3="-3.04406889"
                        z3="-0.06131638"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.49722964"
                        y3="-1.16340952"
                        z3="0.5975838"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.03146241"
                        y3="-0.96930663"
                        z3="0.38643691"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.29615607"
                        y3="-0.41173232"
                        z3="0.74090719"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.17907752"
                        y3="-3.98325794"
                        z3="-0.77030756"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.72249033"
                        y3="-0.58755212"
                        z3="0.99149459"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.36423289"
                        y3="0.91918975"
                        z3="1.23226439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.76470094"
                        y3="0.70188734"
                        z3="1.49887805"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.61023979"
                        y3="1.45633965"
                        z3="1.62028786"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.18887089"
                        y3="-0.22182501"
                        z3="0.55925533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.05851032"
                        y3="1.16008141"
                        z3="0.88085209"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.17948271"
                        y3="1.6794754"
                        z3="1.24050482"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.22996242"
                        y3="-2.84441208"
                        z3="-0.59006229"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.39874574"
                        y3="-2.20479387"
                        z3="-0.27083545"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.43485403"
                        y3="-0.93608455"
                        z3="0.34626567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.25032405"
                        y3="-3.822432"
                        z3="-1.05580816"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.34216311"
                        y3="-2.69478331"
                        z3="-0.48278922"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.24327997"
                        y3="2.72601253"
                        z3="1.51715523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.65410552"
                        y3="2.4704577"
                        z3="1.99740965"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.63390388"
                        y3="-1.1640365"
                        z3="0.88930914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.71523383"
                        y3="1.12813382"
                        z3="1.79624091"/>
                  <atom elementType="S"
                        id="a25"
                        x3="1.33853884"
                        y3="2.37533111"
                        z3="0.62803032"/>
                  <atom elementType="S"
                        id="a26"
                        x3="2.9684965"
                        y3="-0.56089749"
                        z3="1.0961099"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.29080255"
                        y3="0.39095259"
                        z3="-0.29524805"/>
                  <atom elementType="S"
                        id="a28"
                        x3="0.63422319"
                        y3="1.05913269"
                        z3="-2.93332538"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="2.38313756"
                        y3="1.32012135"
                        z3="-1.38982631"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="0.77518404"
                        y3="1.41418991"
                        z3="-5.17330445"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="0.31767865"
                        y3="-1.07489056"
                        z3="-2.18912967"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="-0.23429508"
                        y3="2.34757734"
                        z3="-1.20958122"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="3.44021649"
                        y3="1.76996722"
                        z3="1.46182725"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a25" order="S"/>
                  <bond atomRefs2="a32 a25" order="S"/>
               </bondArray>
               <formula concise="C16H8Li5S4">
                  <atomArray count="16 8 5 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.1361999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S3.5Li.S/c17-12-8-11-3-1-2-9-4-5-10-6-7-13(19-18)16(12)15(10)14(9)11;;;;;;/h1-8H;;;;;;/rC16H8Li5S4/c17-25(18)19-24-13-8-11-3-1-2-9-4-5-10-6-7-12(16(13)15(10)14(9)11)22-20(24)23(22)21(24)25/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,14,18,7,6,13,25,27,26;29;30;31;32;33;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1;;;;;;/rA:33nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSS3S3SLi3LiLiLi2Li3/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s26;;s25s27s28;s28;s28;s25s28;s25s26s27;/rC:-2.2209,-2.9897,-.3381;-3.4251,-2.4661,.0534;-1.0173,-2.2781,-.1818;-4.3342,-3.0441,-.0613;-3.4972,-1.1634,.5976;-1.0315,-.9693,.3864;-2.2962,-.4117,.7409;-2.1791,-3.9833,-.7703;-4.7225,-.5876,.9915;-2.3642,.9192,1.2323;-4.7647,.7019,1.4989;-3.6102,1.4563,1.6203;.1889,-.2218,.5593;.0585,1.1601,.8809;-1.1795,1.6795,1.2405;.23,-2.8444,-.5901;1.3987,-2.2048,-.2708;1.4349,-.9361,.3463;.2503,-3.8224,-1.0558;2.3422,-2.6948,-.4828;-1.2433,2.726,1.5172;-3.6541,2.4705,1.9974;-5.6339,-1.164,.8893;-5.7152,1.1281,1.7962;1.3385,2.3753,.628;2.9685,-.5609,1.0961;4.2908,.391,-.2952;.6342,1.0591,-2.9333;2.3831,1.3201,-1.3898;.7752,1.4142,-5.1733;.3177,-1.0749,-2.1891;-.2343,2.3476,-1.2096;3.4402,1.77,1.4618;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,30,31,32,33,29,26,27,25,28/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.3,21.3,22.3,23.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">c h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">16 8 4 5</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="233" startLine="233">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1045" startLine="1045">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.22092537"
                                 y3="-2.98971616"
                                 z3="-0.3381369"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.42506043"
                                 y3="-2.46606996"
                                 z3="0.05337776"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.01730659"
                                 y3="-2.27811689"
                                 z3="-0.18184789"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.33424431"
                                 y3="-3.04406889"
                                 z3="-0.06131638"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.49722964"
                                 y3="-1.16340953"
                                 z3="0.5975838"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.03146242"
                                 y3="-0.96930663"
                                 z3="0.38643691"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.29615607"
                                 y3="-0.41173232"
                                 z3="0.74090719"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.17907753"
                                 y3="-3.98325794"
                                 z3="-0.77030756"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.72249033"
                                 y3="-0.58755212"
                                 z3="0.99149459"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.36423289"
                                 y3="0.91918975"
                                 z3="1.23226439"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.76470094"
                                 y3="0.70188734"
                                 z3="1.49887806"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.61023979"
                                 y3="1.45633966"
                                 z3="1.62028786"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.18887089"
                                 y3="-0.22182501"
                                 z3="0.55925533"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.05851032"
                                 y3="1.16008141"
                                 z3="0.88085208"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.17948271"
                                 y3="1.6794754"
                                 z3="1.24050483"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.22996242"
                                 y3="-2.84441208"
                                 z3="-0.5900623"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.39874574"
                                 y3="-2.20479387"
                                 z3="-0.27083545"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.43485403"
                                 y3="-0.93608455"
                                 z3="0.34626567"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.25032405"
                                 y3="-3.822432"
                                 z3="-1.05580817"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.34216311"
                                 y3="-2.69478331"
                                 z3="-0.48278922"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.24327997"
                                 y3="2.72601253"
                                 z3="1.51715523"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.65410552"
                                 y3="2.4704577"
                                 z3="1.99740964"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.63390388"
                                 y3="-1.1640365"
                                 z3="0.88930914"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.71523383"
                                 y3="1.12813382"
                                 z3="1.79624091"/>
                           <atom elementType="S"
                                 id="a25"
                                 x3="1.33853883"
                                 y3="2.37533111"
                                 z3="0.62803032"/>
                           <atom elementType="S"
                                 id="a26"
                                 x3="2.9684965"
                                 y3="-0.56089749"
                                 z3="1.0961099"/>
                           <atom elementType="S"
                                 id="a27"
                                 x3="4.29080255"
                                 y3="0.39095259"
                                 z3="-0.29524805"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="0.63422319"
                                 y3="1.05913268"
                                 z3="-2.93332538"/>
                           <atom elementType="Li"
                                 id="a29"
                                 x3="2.38313756"
                                 y3="1.32012135"
                                 z3="-1.38982631"/>
                           <atom elementType="Li"
                                 id="a30"
                                 x3="0.77518404"
                                 y3="1.4141899"
                                 z3="-5.17330445"/>
                           <atom elementType="Li"
                                 id="a31"
                                 x3="0.31767865"
                                 y3="-1.07489056"
                                 z3="-2.18912967"/>
                           <atom elementType="Li"
                                 id="a32"
                                 x3="-0.23429508"
                                 y3="2.34757734"
                                 z3="-1.20958122"/>
                           <atom elementType="Li"
                                 id="a33"
                                 x3="3.44021649"
                                 y3="1.76996722"
                                 z3="1.46182725"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a25" order="S"/>
                           <bond atomRefs2="a32 a25" order="S"/>
                        </bondArray>
                        <formula concise="C16H8Li5S4">
                           <atomArray count="16 8 5 4" elementType="C H Li S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.1361999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H8S3.5Li.S/c17-12-8-11-3-1-2-9-4-5-10-6-7-13(19-18)16(12)15(10)14(9)11;;;;;;/h1-8H;;;;;;/rC16H8Li5S4/c17-25(18)19-24-13-8-11-3-1-2-9-4-5-10-6-7-12(16(13)15(10)14(9)11)22-20(24)23(22)21(24)25/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,14,18,7,6,13,25,27,26;29;30;31;32;33;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1;;;;;;/rA:33nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSS3S3SLi3LiLiLi2Li3/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s26;;s25s27s28;s28;s28;s25s28;s25s26s27;/rC:-2.2209,-2.9897,-.3381;-3.4251,-2.4661,.0534;-1.0173,-2.2781,-.1818;-4.3342,-3.0441,-.0613;-3.4972,-1.1634,.5976;-1.0315,-.9693,.3864;-2.2962,-.4117,.7409;-2.1791,-3.9833,-.7703;-4.7225,-.5876,.9915;-2.3642,.9192,1.2323;-4.7647,.7019,1.4989;-3.6102,1.4563,1.6203;.1889,-.2218,.5593;.0585,1.1601,.8809;-1.1795,1.6795,1.2405;.23,-2.8444,-.5901;1.3987,-2.2048,-.2708;1.4349,-.9361,.3463;.2503,-3.8224,-1.0558;2.3422,-2.6948,-.4828;-1.2433,2.726,1.5172;-3.6541,2.4705,1.9974;-5.6339,-1.164,.8893;-5.7152,1.1281,1.7962;1.3385,2.3753,.628;2.9685,-.5609,1.0961;4.2908,.391,-.2952;.6342,1.0591,-2.9333;2.3831,1.3201,-1.3898;.7752,1.4142,-5.1733;.3177,-1.0749,-2.1891;-.2343,2.3476,-1.2096;3.4402,1.77,1.4618;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,30,31,32,33,29,26,27,25,28/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.3,21.3,22.3,23.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.00033602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.01203040</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01012073</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.13753369</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.05944946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.07086243</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   743 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.00033602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.01203040</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01012073</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.13753369</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.05944946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.07086243</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-02T15:13:44.709</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2242.089407740</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.20041895076000002</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-07-16T01:51:59.813</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.22092537"
                        y3="-2.98971616"
                        z3="-0.3381369"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.42506043"
                        y3="-2.46606996"
                        z3="0.05337776"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.01730659"
                        y3="-2.27811689"
                        z3="-0.18184789"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.33424431"
                        y3="-3.04406889"
                        z3="-0.06131638"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.49722964"
                        y3="-1.16340953"
                        z3="0.5975838"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.03146242"
                        y3="-0.96930663"
                        z3="0.38643691"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.29615607"
                        y3="-0.41173232"
                        z3="0.74090719"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.17907753"
                        y3="-3.98325794"
                        z3="-0.77030756"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.72249033"
                        y3="-0.58755212"
                        z3="0.99149459"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.36423289"
                        y3="0.91918975"
                        z3="1.23226439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.76470094"
                        y3="0.70188734"
                        z3="1.49887806"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.61023979"
                        y3="1.45633966"
                        z3="1.62028786"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.18887089"
                        y3="-0.22182501"
                        z3="0.55925533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.05851032"
                        y3="1.16008141"
                        z3="0.88085208"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.17948271"
                        y3="1.6794754"
                        z3="1.24050483"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.22996242"
                        y3="-2.84441208"
                        z3="-0.5900623"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.39874574"
                        y3="-2.20479387"
                        z3="-0.27083545"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.43485403"
                        y3="-0.93608455"
                        z3="0.34626567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.25032405"
                        y3="-3.822432"
                        z3="-1.05580817"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.34216311"
                        y3="-2.69478331"
                        z3="-0.48278922"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.24327997"
                        y3="2.72601253"
                        z3="1.51715523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.65410552"
                        y3="2.4704577"
                        z3="1.99740964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.63390388"
                        y3="-1.1640365"
                        z3="0.88930914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.71523383"
                        y3="1.12813382"
                        z3="1.79624091"/>
                  <atom elementType="S"
                        id="a25"
                        x3="1.33853883"
                        y3="2.37533111"
                        z3="0.62803032"/>
                  <atom elementType="S"
                        id="a26"
                        x3="2.9684965"
                        y3="-0.56089749"
                        z3="1.0961099"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.29080255"
                        y3="0.39095259"
                        z3="-0.29524805"/>
                  <atom elementType="S"
                        id="a28"
                        x3="0.63422319"
                        y3="1.05913268"
                        z3="-2.93332538"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="2.38313756"
                        y3="1.32012135"
                        z3="-1.38982631"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="0.77518404"
                        y3="1.4141899"
                        z3="-5.17330445"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="0.31767865"
                        y3="-1.07489056"
                        z3="-2.18912967"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="-0.23429508"
                        y3="2.34757734"
                        z3="-1.20958122"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="3.44021649"
                        y3="1.76996722"
                        z3="1.46182725"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a25" order="S"/>
                  <bond atomRefs2="a32 a25" order="S"/>
               </bondArray>
               <formula concise="C16H8Li5S4">
                  <atomArray count="16 8 5 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.1361999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S3.5Li.S/c17-12-8-11-3-1-2-9-4-5-10-6-7-13(19-18)16(12)15(10)14(9)11;;;;;;/h1-8H;;;;;;/rC16H8Li5S4/c17-25(18)19-24-13-8-11-3-1-2-9-4-5-10-6-7-12(16(13)15(10)14(9)11)22-20(24)23(22)21(24)25/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,14,18,7,6,13,25,27,26;29;30;31;32;33;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1;;;;;;/rA:33nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSS3S3SLi3LiLiLi2Li3/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s26;;s25s27s28;s28;s28;s25s28;s25s26s27;/rC:-2.2209,-2.9897,-.3381;-3.4251,-2.4661,.0534;-1.0173,-2.2781,-.1818;-4.3342,-3.0441,-.0613;-3.4972,-1.1634,.5976;-1.0315,-.9693,.3864;-2.2962,-.4117,.7409;-2.1791,-3.9833,-.7703;-4.7225,-.5876,.9915;-2.3642,.9192,1.2323;-4.7647,.7019,1.4989;-3.6102,1.4563,1.6203;.1889,-.2218,.5593;.0585,1.1601,.8809;-1.1795,1.6795,1.2405;.23,-2.8444,-.5901;1.3987,-2.2048,-.2708;1.4349,-.9361,.3463;.2503,-3.8224,-1.0558;2.3422,-2.6948,-.4828;-1.2433,2.726,1.5172;-3.6541,2.4705,1.9974;-5.6339,-1.164,.8893;-5.7152,1.1281,1.7962;1.3385,2.3753,.628;2.9685,-.5609,1.0961;4.2908,.391,-.2952;.6342,1.0591,-2.9333;2.3831,1.3201,-1.3898;.7752,1.4142,-5.1733;.3177,-1.0749,-2.1891;-.2343,2.3476,-1.2096;3.4402,1.77,1.4618;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,30,31,32,33,29,26,27,25,28/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.3,21.3,22.3,23.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">373</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">92</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">373</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">92</scalar>
               </module>
               <module cmlx:templateRef="cosmo" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nppa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1082</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nspa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">92</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nsph</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">32</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nps</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1274</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">575</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">10.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex2</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">4781.02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">rsolv [A]</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">routf</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.8500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">phsran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">ampran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.10E-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cavity</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">closed</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">89.800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">refind</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">fepsi</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.9833887</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="cavityVolumeArea">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:surface">V1.0</scalar>
                        <scalar dataType="xsd:string" dictRef="t:matrix">V1.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">area</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1171.41</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2721.91</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.037205</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.035579</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001626</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2242.0894077397425</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2242.0908689124</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1124751736</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1139363463</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="4">2.00 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="4">1-3,5-7,9-18 4,8,19-24 25-28 29-33</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.80121871</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">183.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-183.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-25.168664 24.911634 -0.257030 -10.879252 13.109893 2.230641 12.967825 -19.293752 -6.325927</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">17.0618</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-99.320898</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">67.730414</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4521.750265 -4657.649499 -135.899234 1737.731974 -1839.738341 -102.006367 1280.593558 -1340.650650 -60.057092 509.680028 -501.690299 7.989729 -602.212484 603.156104 0.943620 45.919394 -50.501278 -4.581884</array>
               </module>
               <module cmlx:templateRef="energy" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrgfe"
                             units="nonsi:hartree">0.146985323618</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.22421251186599997</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.68839</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.22515709376999998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2241.9424224163818</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-92</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-91</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
