<?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-TZVPD</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-TZVPD</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</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">26-27</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">cam-b3lyp</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-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.15345087"
                        y3="-2.75764169"
                        z3="0.17526198"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.38748973"
                        y3="-2.20757375"
                        z3="0.09593799"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.02493"
                        y3="-1.94599378"
                        z3="0.15489098"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.27034863"
                        y3="-2.83534768"
                        z3="0.11343499"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55493871"
                        y3="-0.78838191"
                        z3="-0.013684"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.10249599"
                        y3="-0.53730594"
                        z3="0.04751699"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.40075884"
                        y3="0.037249"
                        z3="-0.037095"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.03987888"
                        y3="-3.83252557"
                        z3="0.25681597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.81696457"
                        y3="-0.19684598"
                        z3="-0.09848599"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53863483"
                        y3="1.44230384"
                        z3="-0.14777898"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.94475655"
                        y3="1.18116987"
                        z3="-0.20706498"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.82152568"
                        y3="1.99307977"
                        z3="-0.23181697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.04036088"
                        y3="0.30890896"
                        z3="0.023602"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9219599"
                        y3="1.7513478"
                        z3="-0.10696699"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.34989296"
                        y3="2.24552075"
                        z3="-0.18316498"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.30546385"
                        y3="-2.49449472"
                        z3="0.23791597"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.42509573"
                        y3="-1.68352681"
                        z3="0.22006698"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.32347174"
                        y3="-0.29280597"
                        z3="0.11680899"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.42262884"
                        y3="-3.5693546"
                        z3="0.31848096"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.40826661"
                        y3="-2.13262576"
                        z3="0.28649997"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.51014794"
                        y3="3.31777762"
                        z3="-0.28668197"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93101367"
                        y3="3.06781965"
                        z3="-0.31870096"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.70060047"
                        y3="-0.82394191"
                        z3="-0.07973399"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.93015044"
                        y3="1.62443082"
                        z3="-0.27321197"/>
                  <atom elementType="S"
                        id="a25"
                        x3="3.80632257"
                        y3="0.67315492"
                        z3="0.08386099"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="2.52256271"
                        y3="1.91856878"
                        z3="-1.53683383"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="2.58076071"
                        y3="2.54273071"
                        z3="0.98156689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" 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 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a14" order="S"/>
                  <bond atomRefs2="a26 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S">
                  <atomArray count="16 8 2 1" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.11819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S.2Li/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;;/h1-7,9H;;/rC16H8Li2S/c1-2-9-4-5-10-6-7-12-15-14(10)13(9)11(3-1)8-16(15)17-18(16)19(12)17/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,15,16,14,17,5,10,3,13,18,7,6,25;26;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1;;/rA:27nC3C3C3HC3C3C3HC3C3C3C3C3CC3C3C3C3HHHHHHS3Li3Li3/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s18;s14s25;s14s25s26;/rC:-1.1535,-2.7576,.1753;-2.3875,-2.2076,.0959;.0249,-1.946,.1549;-3.2703,-2.8353,.1134;-2.5549,-.7884,-.0137;-.1025,-.5373,.0475;-1.4008,.0372,-.0371;-1.0399,-3.8325,.2568;-3.817,-.1968,-.0985;-1.5386,1.4423,-.1478;-3.9448,1.1812,-.2071;-2.8215,1.9931,-.2318;1.0404,.3089,.0236;.922,1.7513,-.107;-.3499,2.2455,-.1832;1.3055,-2.4945,.2379;2.4251,-1.6835,.2201;2.3235,-.2928,.1168;1.4226,-3.5694,.3185;3.4083,-2.1326,.2865;-.5101,3.3178,-.2867;-2.931,3.0678,-.3187;-4.7006,-.8239,-.0797;-4.9302,1.6244,-.2732;3.8063,.6732,.0839;2.5226,1.9186,-1.5368;2.5808,2.5427,.9816;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,7,6,13,14,26,27,25/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3</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 1 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="234" startLine="234">
                     <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">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00243301</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00052166</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00456880</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.12774963</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.07047982</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00047180</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   782 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-07-26T08:51:37.220</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1027.814340685</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.15345087"
                        y3="-2.75764169"
                        z3="0.17526198"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.38748973"
                        y3="-2.20757375"
                        z3="0.09593799"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.02493"
                        y3="-1.94599378"
                        z3="0.15489098"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.27034863"
                        y3="-2.83534768"
                        z3="0.11343498"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55493871"
                        y3="-0.78838191"
                        z3="-0.013684"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.10249599"
                        y3="-0.53730594"
                        z3="0.04751699"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.40075884"
                        y3="0.037249"
                        z3="-0.037095"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.03987888"
                        y3="-3.83252557"
                        z3="0.25681597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.81696457"
                        y3="-0.19684598"
                        z3="-0.09848599"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53863482"
                        y3="1.44230384"
                        z3="-0.14777899"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.94475655"
                        y3="1.18116986"
                        z3="-0.20706498"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.82152568"
                        y3="1.99307977"
                        z3="-0.23181698"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.04036088"
                        y3="0.30890896"
                        z3="0.023602"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.92195989"
                        y3="1.7513478"
                        z3="-0.10696699"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.34989296"
                        y3="2.24552075"
                        z3="-0.18316498"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.30546385"
                        y3="-2.49449472"
                        z3="0.23791597"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.42509572"
                        y3="-1.68352681"
                        z3="0.22006698"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.32347174"
                        y3="-0.29280597"
                        z3="0.11680899"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.42262884"
                        y3="-3.56935459"
                        z3="0.31848097"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.40826662"
                        y3="-2.13262576"
                        z3="0.28649997"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.51014794"
                        y3="3.31777762"
                        z3="-0.28668197"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93101367"
                        y3="3.06781965"
                        z3="-0.31870097"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.70060046"
                        y3="-0.82394191"
                        z3="-0.07973399"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.93015044"
                        y3="1.62443081"
                        z3="-0.27321197"/>
                  <atom elementType="S"
                        id="a25"
                        x3="3.80632257"
                        y3="0.67315492"
                        z3="0.08386099"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="2.52256271"
                        y3="1.91856879"
                        z3="-1.53683383"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="2.58076071"
                        y3="2.54273071"
                        z3="0.98156689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" 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 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" 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 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a14" order="S"/>
                  <bond atomRefs2="a26 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S">
                  <atomArray count="16 8 2 1" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.11819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S.2Li/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;;/h1-7,9H;;/rC16H8Li2S/c1-2-9-4-5-10-6-7-12-15-14(10)13(9)11(3-1)8-16(15)17-18(16)19(12)17/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,15,16,14,17,5,10,3,13,18,7,6,25;26;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1;;/rA:27nC3C3C3HC3C3C3HC3C3C3C3C3CC3C3C3C3HHHHHHS3Li3Li3/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s18;s14s25;s14s25s26;/rC:-1.1535,-2.7576,.1753;-2.3875,-2.2076,.0959;.0249,-1.946,.1549;-3.2703,-2.8353,.1134;-2.5549,-.7884,-.0137;-.1025,-.5373,.0475;-1.4008,.0372,-.0371;-1.0399,-3.8325,.2568;-3.817,-.1968,-.0985;-1.5386,1.4423,-.1478;-3.9448,1.1812,-.2071;-2.8215,1.9931,-.2318;1.0404,.3089,.0236;.922,1.7513,-.107;-.3499,2.2455,-.1832;1.3055,-2.4945,.2379;2.4251,-1.6835,.2201;2.3235,-.2928,.1168;1.4226,-3.5694,.3185;3.4083,-2.1326,.2865;-.5101,3.3178,-.2867;-2.931,3.0678,-.3187;-4.7006,-.8239,-.0797;-4.9302,1.6244,-.2732;3.8063,.6732,.0839;2.5226,1.9186,-1.5368;2.5808,2.5427,.9816;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,7,6,13,14,26,27,25/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3</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">744</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">63</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">744</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">63</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">1143</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">461</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">4705.39</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">910.68</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1923.85</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.046338</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.045027</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001311</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1027.8143406846116</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1027.8166279434</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0647283756</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0670156343</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 26,27</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.00000000</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">126.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-126.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-16.096454 16.766465 0.670012 -8.880457 11.888017 3.007560 -0.059447 -0.714879 -0.774326</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">8.0754</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-74.603648</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">41.224939</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">2777.303203 -2864.641972 -87.338769 1262.390741 -1320.993945 -58.603204 45.624985 -123.493956 -77.868971 43.186806 -24.893652 18.293154 77.412840 -81.263190 -3.850350 -95.813644 94.199985 -1.613659</array>
               </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">1-63</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">1-63</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
