<?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">1-3,5-17,22-27</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">4,18-21,28-31,34</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">32-33,35-36</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">37</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="-1.50445283"
                        y3="-2.57840671"
                        z3="-0.75339291"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.60108471"
                        y3="-1.7520758"
                        z3="-0.69976692"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.18917898"
                        y3="-2.03302677"
                        z3="-0.58904793"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.59109359"
                        y3="-2.17075575"
                        z3="-0.8397029"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.47154472"
                        y3="-0.36888596"
                        z3="-0.46635695"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.037831"
                        y3="-0.66017393"
                        z3="-0.33338196"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17810187"
                        y3="0.17475898"
                        z3="-0.26365097"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.59124559"
                        y3="0.48331295"
                        z3="-0.41988395"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.04093788"
                        y3="1.55893982"
                        z3="0.007802"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.43819661"
                        y3="1.82794379"
                        z3="-0.17051198"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.16806975"
                        y3="2.36545273"
                        z3="0.04754999"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.26851586"
                        y3="-0.11629799"
                        z3="-0.12900199"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.36358185"
                        y3="1.28368885"
                        z3="0.19646798"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.27318397"
                        y3="2.07447876"
                        z3="0.25014597"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.94803989"
                        y3="-2.86673267"
                        z3="-0.69478992"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.26300974"
                        y3="-2.31633974"
                        z3="-0.58394593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.38463173"
                        y3="-0.93522589"
                        z3="-0.25130397"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.38163496"
                        y3="3.12571465"
                        z3="0.48681394"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.05889177"
                        y3="3.42313961"
                        z3="0.25275297"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.57786748"
                        y3="0.06691399"
                        z3="-0.58019493"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.30514251"
                        y3="2.47356372"
                        z3="-0.13705598"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.35059862"
                        y3="-3.20390264"
                        z3="-0.81041191"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.76002491"
                        y3="-4.25844652"
                        z3="-0.93387089"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.64883081"
                        y3="-3.98744655"
                        z3="-0.98208389"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.56948994"
                        y3="-4.78665246"
                        z3="-1.05754988"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.13880864"
                        y3="-4.55269348"
                        z3="-1.01720888"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.85912479"
                        y3="-5.08780642"
                        z3="-1.05925588"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.98962455"
                        y3="-5.20351641"
                        z3="-1.17116487"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.7228908"
                        y3="-6.1487123"
                        z3="-1.22425486"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.68238492"
                        y3="-5.84991134"
                        z3="-1.22887886"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.6462527"
                        y3="-4.3944535"
                        z3="-1.09258488"/>
                  <atom elementType="S"
                        id="a32"
                        x3="5.04639243"
                        y3="-2.69590269"
                        z3="-0.93658389"/>
                  <atom elementType="S"
                        id="a33"
                        x3="5.21271941"
                        y3="-2.04738777"
                        z3="-2.83263568"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.33263074"
                        y3="1.71685481"
                        z3="0.39131396"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.97466655"
                        y3="-0.23522597"
                        z3="0.11263999"/>
                  <atom elementType="S"
                        id="a36"
                        x3="4.3983135"
                        y3="0.93600589"
                        z3="-1.48599083"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="6.43402727"
                        y3="-0.033282"
                        z3="-2.30527774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
               </bondArray>
               <formula concise="C22H10LiS4">
                  <atomArray count="22 10 1 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">399.4363999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H12S4.Li/c23-25-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)26-24;/h1-10,23-24H;/q;+2/p-2/rC22H10LiS4/c1-2-11-6-8-15-20-17(11)13(3-1)10-14-5-4-12-7-9-16-21(18(12)19(14)20)22(15)25-27-23-26-24-16/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,33,36,32,35;37/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3;/rA:37nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSSLi2/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;s32;s13;s17;s35;s33s36;/rC:-1.5045,-2.5784,-.7534;-2.6011,-1.7521,-.6998;-.1892,-2.033,-.589;-3.5911,-2.1708,-.8397;-2.4715,-.3689,-.4664;-.0378,-.6602,-.3334;-1.1781,.1748,-.2637;-3.5912,.4833,-.4199;-1.0409,1.5589,.0078;-3.4382,1.8279,-.1705;-2.1681,2.3655,.0475;1.2685,-.1163,-.129;1.3636,1.2837,.1965;.2732,2.0745,.2501;.948,-2.8667,-.6948;2.263,-2.3163,-.5839;2.3846,-.9352,-.2513;.3816,3.1257,.4868;-2.0589,3.4231,.2528;-4.5779,.0669,-.5802;-4.3051,2.4736,-.1371;3.3506,-3.2039,-.8104;.76,-4.2584,-.9339;-1.6488,-3.9874,-.9821;-.5695,-4.7867,-1.0575;3.1388,-4.5527,-1.0172;1.8591,-5.0878,-1.0593;3.9896,-5.2035,-1.1712;1.7229,-6.1487,-1.2243;-.6824,-5.8499,-1.2289;-2.6463,-4.3945,-1.0926;5.0464,-2.6959,-.9366;5.2127,-2.0474,-2.8326;2.3326,1.7169,.3913;3.9747,-.2352,.1126;4.3983,.936,-1.486;6.434,-.0333,-2.3053;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,37,32,35,33,36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2</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">22 10 4 1</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="244" startLine="244">
                     <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">2.76209746</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.30758054</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.45242303</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.63118728</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.31608546</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.43420886</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   762 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-01T03:38:30.523</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2444.693542991</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.50445283"
                        y3="-2.57840671"
                        z3="-0.75339291"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.60108471"
                        y3="-1.7520758"
                        z3="-0.69976692"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.18917898"
                        y3="-2.03302677"
                        z3="-0.58904793"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.59109359"
                        y3="-2.17075575"
                        z3="-0.83970291"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.47154472"
                        y3="-0.36888596"
                        z3="-0.46635695"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.037831"
                        y3="-0.66017392"
                        z3="-0.33338196"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17810187"
                        y3="0.17475898"
                        z3="-0.26365097"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.59124559"
                        y3="0.48331294"
                        z3="-0.41988395"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.04093788"
                        y3="1.55893982"
                        z3="0.007802"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.43819661"
                        y3="1.82794379"
                        z3="-0.17051198"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.16806976"
                        y3="2.36545273"
                        z3="0.04754999"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.26851586"
                        y3="-0.11629799"
                        z3="-0.12900199"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.36358184"
                        y3="1.28368885"
                        z3="0.19646798"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.27318397"
                        y3="2.07447877"
                        z3="0.25014597"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.94803989"
                        y3="-2.86673268"
                        z3="-0.69478992"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.26300975"
                        y3="-2.31633974"
                        z3="-0.58394594"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.38463173"
                        y3="-0.93522589"
                        z3="-0.25130397"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.38163496"
                        y3="3.12571465"
                        z3="0.48681395"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.05889177"
                        y3="3.42313961"
                        z3="0.25275297"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.57786748"
                        y3="0.06691399"
                        z3="-0.58019493"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.30514251"
                        y3="2.47356372"
                        z3="-0.13705599"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.35059862"
                        y3="-3.20390264"
                        z3="-0.81041191"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.76002492"
                        y3="-4.25844652"
                        z3="-0.93387089"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.64883081"
                        y3="-3.98744655"
                        z3="-0.98208389"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.56948994"
                        y3="-4.78665246"
                        z3="-1.05754988"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.13880864"
                        y3="-4.55269348"
                        z3="-1.01720888"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.85912479"
                        y3="-5.08780642"
                        z3="-1.05925588"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.98962455"
                        y3="-5.20351641"
                        z3="-1.17116487"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.7228908"
                        y3="-6.1487123"
                        z3="-1.22425486"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.68238492"
                        y3="-5.84991134"
                        z3="-1.22887886"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.6462527"
                        y3="-4.3944535"
                        z3="-1.09258488"/>
                  <atom elementType="S"
                        id="a32"
                        x3="5.04639243"
                        y3="-2.69590269"
                        z3="-0.9365839"/>
                  <atom elementType="S"
                        id="a33"
                        x3="5.21271941"
                        y3="-2.04738777"
                        z3="-2.83263568"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.33263074"
                        y3="1.7168548"
                        z3="0.39131396"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.97466655"
                        y3="-0.23522597"
                        z3="0.11263999"/>
                  <atom elementType="S"
                        id="a36"
                        x3="4.3983135"
                        y3="0.9360059"
                        z3="-1.48599083"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="6.43402727"
                        y3="-0.03328199"
                        z3="-2.30527774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
               </bondArray>
               <formula concise="C22H10LiS4">
                  <atomArray count="22 10 1 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">399.4363999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H12S4.Li/c23-25-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)26-24;/h1-10,23-24H;/q;+2/p-2/rC22H10LiS4/c1-2-11-6-8-15-20-17(11)13(3-1)10-14-5-4-12-7-9-16-21(18(12)19(14)20)22(15)25-27-23-26-24-16/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,33,36,32,35;37/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3;/rA:37nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSSLi2/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;s32;s13;s17;s35;s33s36;/rC:-1.5045,-2.5784,-.7534;-2.6011,-1.7521,-.6998;-.1892,-2.033,-.589;-3.5911,-2.1708,-.8397;-2.4715,-.3689,-.4664;-.0378,-.6602,-.3334;-1.1781,.1748,-.2637;-3.5912,.4833,-.4199;-1.0409,1.5589,.0078;-3.4382,1.8279,-.1705;-2.1681,2.3655,.0475;1.2685,-.1163,-.129;1.3636,1.2837,.1965;.2732,2.0745,.2501;.948,-2.8667,-.6948;2.263,-2.3163,-.5839;2.3846,-.9352,-.2513;.3816,3.1257,.4868;-2.0589,3.4231,.2528;-4.5779,.0669,-.5802;-4.3051,2.4736,-.1371;3.3506,-3.2039,-.8104;.76,-4.2584,-.9339;-1.6488,-3.9874,-.9821;-.5695,-4.7867,-1.0575;3.1388,-4.5527,-1.0172;1.8591,-5.0878,-1.0593;3.9896,-5.2035,-1.1712;1.7229,-6.1487,-1.2243;-.6824,-5.8499,-1.2289;-2.6463,-4.3945,-1.0926;5.0464,-2.6959,-.9366;5.2127,-2.0474,-2.8326;2.3326,1.7169,.3913;3.9747,-.2352,.1126;4.3983,.936,-1.486;6.434,-.0333,-2.3053;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,37,32,35,33,36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2</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">1105</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">105</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1105</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">105</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">1460</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">578</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">5117.44</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">1260.27</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2899.70</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.048416</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.046932</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001483</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2444.6935429910000</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2444.6953336407</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0489507684</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0507414181</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">1-3,5-17,22-27 4,18-21,28-31,34 32,33,35,36 37</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.75771242</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">209.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-209.000000</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">549.918141 -549.927516 -0.009375 -484.061860 484.098565 0.036705 -299.749651 299.821148 0.071497</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">0.2057</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-115.198681</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">50.060606</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">7713.807286 -7800.436578 -86.629292 4691.509349 -4810.401734 -118.892385 905.913883 -1045.988249 -140.074366 -2174.308536 2182.781844 8.473308 -1655.136718 1649.234808 -5.901910 1237.074203 -1239.171507 -2.097304</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">1-105</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">1-104</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
