<?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">25-28</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">29-34</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="-2.98745366"
                        y3="-2.37581073"
                        z3="0.71244792"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.98852155"
                        y3="-1.7231388"
                        z3="0.08425999"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.7578088"
                        y3="-1.7199378"
                        z3="1.03306788"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.92258844"
                        y3="-2.22642275"
                        z3="-0.13596698"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.83295057"
                        y3="-0.35358396"
                        z3="-0.29896697"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53802283"
                        y3="-0.37453096"
                        z3="0.62899793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.59750871"
                        y3="0.29500897"
                        z3="-0.05065899"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.10467665"
                        y3="-3.41241461"
                        z3="1.00573789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.86725645"
                        y3="0.35616696"
                        z3="-0.9127059"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.41659373"
                        y3="1.63508281"
                        z3="-0.45817595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.68800347"
                        y3="1.68025981"
                        z3="-1.28352585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.47567461"
                        y3="2.31474674"
                        z3="-1.06829488"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.29792597"
                        y3="0.29313097"
                        z3="0.9109699"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.05955299"
                        y3="1.56182582"
                        z3="0.22600597"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.12159087"
                        y3="2.20932775"
                        z3="-0.33673596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.75388591"
                        y3="-2.37382673"
                        z3="1.7542288"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.36889096"
                        y3="-1.68259281"
                        z3="2.15745576"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.59650993"
                        y3="-0.32428496"
                        z3="1.83896979"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8798899"
                        y3="-3.41285061"
                        z3="2.03398177"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.09910488"
                        y3="-2.18115775"
                        z3="2.78086268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.94951689"
                        y3="3.16432764"
                        z3="-0.81951991"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.33568062"
                        y3="3.34158862"
                        z3="-1.38515984"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.81456334"
                        y3="-0.13648698"
                        z3="-1.09483388"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.49954938"
                        y3="2.21933275"
                        z3="-1.7554858"/>
                  <atom elementType="S"
                        id="a25"
                        x3="1.53292583"
                        y3="2.21159075"
                        z3="-0.12746699"/>
                  <atom elementType="S"
                        id="a26"
                        x3="1.85846579"
                        y3="0.45827395"
                        z3="2.74382669"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.61730048"
                        y3="0.09236299"
                        z3="-0.64324593"/>
                  <atom elementType="S"
                        id="a28"
                        x3="1.54559682"
                        y3="-1.61301482"
                        z3="-2.20877875"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="3.67718058"
                        y3="-1.89907678"
                        z3="-1.32459085"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="0.64513893"
                        y3="-2.55727571"
                        z3="-4.06274754"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="0.34420096"
                        y3="-1.7496688"
                        z3="-0.31054196"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="2.44456672"
                        y3="0.49474094"
                        z3="-1.58791482"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="3.27748863"
                        y3="1.07279588"
                        z3="0.99294889"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="6.69888324"
                        y3="0.71295592"
                        z3="-1.24896186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" 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 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" 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 a26" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a32 a25" order="S"/>
               </bondArray>
               <formula concise="C16H8Li6S4">
                  <atomArray count="16 8 6 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.0771999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S2.6Li.2S/c17-12-7-6-10-5-4-9-2-1-3-11-8-13(18)16(12)15(10)14(9)11;;;;;;;;/h1-8H;;;;;;;;/q-1;;;;;;+1;;/rC16H8Li6S4/c17-25(18)20-26(19)21-23-12-7-6-10-5-4-9-2-1-3-11-8-13(24(21)22(25)26)16(12)15(10)14(9)11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,25;29;30;31;32;34;33;27;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:34nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHS3SSSLi2LiLiLi3Li3Li/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;;;s27s28;s28;s28;s25s27s28;s25s26s27;s27;/rC:-2.9875,-2.3758,.7124;-3.9885,-1.7231,.0843;-1.7578,-1.7199,1.0331;-4.9226,-2.2264,-.136;-3.833,-.3536,-.299;-1.538,-.3745,.629;-2.5975,.295,-.0507;-3.1047,-3.4124,1.0057;-4.8673,.3562,-.9127;-2.4166,1.6351,-.4582;-4.688,1.6803,-1.2835;-3.4757,2.3147,-1.0683;-.2979,.2931,.911;-.0596,1.5618,.226;-1.1216,2.2093,-.3367;-.7539,-2.3738,1.7542;.3689,-1.6826,2.1575;.5965,-.3243,1.839;-.8799,-3.4129,2.034;1.0991,-2.1812,2.7809;-.9495,3.1643,-.8195;-3.3357,3.3416,-1.3852;-5.8146,-.1365,-1.0948;-5.4995,2.2193,-1.7555;1.5329,2.2116,-.1275;1.8585,.4583,2.7438;4.6173,.0924,-.6432;1.5456,-1.613,-2.2088;3.6772,-1.8991,-1.3246;.6451,-2.5573,-4.0627;.3442,-1.7497,-.3105;2.4446,.4947,-1.5879;3.2775,1.0728,.9929;6.6989,.713,-1.249;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,30,31,34,29,33,32,26,25,28,27/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.3,22.3,24.3</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 6</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="241" startLine="241">
                     <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">-0.00028649</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00024717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00024910</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.20096591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00481367</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.03919241</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   813 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-07-26T08:47:51.762</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2252.934681099</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.98745366"
                        y3="-2.37581073"
                        z3="0.71244792"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.98852155"
                        y3="-1.7231388"
                        z3="0.08425999"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.7578088"
                        y3="-1.71993781"
                        z3="1.03306788"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.92258844"
                        y3="-2.22642275"
                        z3="-0.13596699"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.83295056"
                        y3="-0.35358396"
                        z3="-0.29896697"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53802282"
                        y3="-0.37453096"
                        z3="0.62899793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.59750871"
                        y3="0.29500896"
                        z3="-0.05065899"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.10467665"
                        y3="-3.41241461"
                        z3="1.00573789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.86725645"
                        y3="0.35616696"
                        z3="-0.91270589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.41659373"
                        y3="1.63508281"
                        z3="-0.45817595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.68800347"
                        y3="1.68025981"
                        z3="-1.28352586"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.47567461"
                        y3="2.31474674"
                        z3="-1.06829488"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.29792597"
                        y3="0.29313097"
                        z3="0.9109699"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.05955299"
                        y3="1.56182583"
                        z3="0.22600597"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.12159087"
                        y3="2.20932775"
                        z3="-0.33673596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.75388592"
                        y3="-2.37382673"
                        z3="1.7542288"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.36889096"
                        y3="-1.68259281"
                        z3="2.15745576"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.59650993"
                        y3="-0.32428496"
                        z3="1.83896979"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8798899"
                        y3="-3.41285061"
                        z3="2.03398177"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.09910487"
                        y3="-2.18115775"
                        z3="2.78086269"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.94951689"
                        y3="3.16432764"
                        z3="-0.81951991"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.33568062"
                        y3="3.34158862"
                        z3="-1.38515985"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.81456334"
                        y3="-0.13648698"
                        z3="-1.09483387"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.49954938"
                        y3="2.21933275"
                        z3="-1.7554858"/>
                  <atom elementType="S"
                        id="a25"
                        x3="1.53292583"
                        y3="2.21159075"
                        z3="-0.12746699"/>
                  <atom elementType="S"
                        id="a26"
                        x3="1.85846579"
                        y3="0.45827395"
                        z3="2.74382669"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.61730047"
                        y3="0.09236299"
                        z3="-0.64324593"/>
                  <atom elementType="S"
                        id="a28"
                        x3="1.54559682"
                        y3="-1.61301481"
                        z3="-2.20877875"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="3.67718058"
                        y3="-1.89907678"
                        z3="-1.32459085"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="0.64513893"
                        y3="-2.55727571"
                        z3="-4.06274754"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="0.34420096"
                        y3="-1.7496688"
                        z3="-0.31054197"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="2.44456672"
                        y3="0.49474094"
                        z3="-1.58791482"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="3.27748863"
                        y3="1.07279588"
                        z3="0.99294889"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="6.69888324"
                        y3="0.71295592"
                        z3="-1.24896186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" 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 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" 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 a26" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a32 a25" order="S"/>
               </bondArray>
               <formula concise="C16H8Li6S4">
                  <atomArray count="16 8 6 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.0771999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S2.6Li.2S/c17-12-7-6-10-5-4-9-2-1-3-11-8-13(18)16(12)15(10)14(9)11;;;;;;;;/h1-8H;;;;;;;;/q-1;;;;;;+1;;/rC16H8Li6S4/c17-25(18)20-26(19)21-23-12-7-6-10-5-4-9-2-1-3-11-8-13(24(21)22(25)26)16(12)15(10)14(9)11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,25;29;30;31;32;34;33;27;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:34nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHS3SSSLi2LiLiLi3Li3Li/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;;;s27s28;s28;s28;s25s27s28;s25s26s27;s27;/rC:-2.9875,-2.3758,.7124;-3.9885,-1.7231,.0843;-1.7578,-1.7199,1.0331;-4.9226,-2.2264,-.136;-3.833,-.3536,-.299;-1.538,-.3745,.629;-2.5975,.295,-.0507;-3.1047,-3.4124,1.0057;-4.8673,.3562,-.9127;-2.4166,1.6351,-.4582;-4.688,1.6803,-1.2835;-3.4757,2.3147,-1.0683;-.2979,.2931,.911;-.0596,1.5618,.226;-1.1216,2.2093,-.3367;-.7539,-2.3738,1.7542;.3689,-1.6826,2.1575;.5965,-.3243,1.839;-.8799,-3.4129,2.034;1.0991,-2.1812,2.7809;-.9495,3.1643,-.8195;-3.3357,3.3416,-1.3852;-5.8146,-.1365,-1.0948;-5.4995,2.2193,-1.7555;1.5329,2.2116,-.1275;1.8585,.4583,2.7438;4.6173,.0924,-.6432;1.5456,-1.613,-2.2088;3.6772,-1.8991,-1.3246;.6451,-2.5573,-4.0627;.3442,-1.7497,-.3105;2.4446,.4947,-1.5879;3.2775,1.0728,.9929;6.6989,.713,-1.249;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,30,31,34,29,33,32,26,25,28,27/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.3,22.3,24.3</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">950</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">93</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">950</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">93</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">1313</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">625</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">4714.48</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">1256.57</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2878.58</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.064472</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.061345</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.003127</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2252.9346810988545</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2252.9424674490</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1561314636</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1639178138</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 29-34</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">186.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-186.000000</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">-37.379659 40.176150 2.796491 0.895343 -6.516035 -5.620692 7.289789 -14.679463 -7.389674</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">24.6457</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-83.784995</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">77.922313</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5418.843714 -5462.785302 -43.941588 1646.795899 -1750.196340 -103.400441 1440.910799 -1544.923756 -104.012957 5.043023 -1.633429 3.409594 66.457193 -91.545464 -25.088271 -88.550773 102.414358 13.863585</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">1-93</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">1-93</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
