<?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">1,3-6,8-16,20-21,23-25</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">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,7,22</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</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">17-19,26-27,29-30</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">28,31</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">32-33</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="5">c n h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">6s3p3d1f 6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.64851381"
                        y3="-2.16484975"
                        z3="-0.57813093"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.73832869"
                        y3="-1.46296983"
                        z3="-0.42360995"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.33592996"
                        y3="-1.64749081"
                        z3="-0.59840093"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.6029607"
                        y3="-0.12259399"
                        z3="-0.26718697"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.16959798"
                        y3="-0.27469497"
                        z3="-0.44116295"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.32996885"
                        y3="0.50692994"
                        z3="-0.27095897"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.72658658"
                        y3="0.58335193"
                        z3="-0.10742999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.23550586"
                        y3="1.90281578"
                        z3="-0.10373699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.61977759"
                        y3="1.89524379"
                        z3="0.04925999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42592172"
                        y3="2.6052407"
                        z3="0.06077599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12188187"
                        y3="0.31185496"
                        z3="-0.45071795"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18295187"
                        y3="1.7348328"
                        z3="-0.27920197"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.07122999"
                        y3="2.49282272"
                        z3="-0.11463199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.77300191"
                        y3="-2.48932772"
                        z3="-0.77032791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.08458176"
                        y3="-1.94285478"
                        z3="-0.78745791"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.25061874"
                        y3="-0.50956294"
                        z3="-0.62253993"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.15930398"
                        y3="3.5643466"
                        z3="0.012171"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.43234372"
                        y3="3.67856958"
                        z3="0.19566798"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.55343248"
                        y3="2.43288072"
                        z3="0.17705598"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.22400563"
                        y3="-2.77640269"
                        z3="-0.96223089"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.57203894"
                        y3="-3.88053256"
                        z3="-0.9244059"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.7804438"
                        y3="-3.5241976"
                        z3="-0.73404892"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.77991491"
                        y3="-4.4193105"
                        z3="-0.9025449"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.96360366"
                        y3="-4.13948653"
                        z3="-1.10958987"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.68470581"
                        y3="-4.69226547"
                        z3="-1.09296988"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.79313057"
                        y3="-4.82636845"
                        z3="-1.24628986"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.54432282"
                        y3="-5.75946635"
                        z3="-1.21186286"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.15758887"
                        y3="-6.03327532"
                        z3="-1.06893688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.72463269"
                        y3="-3.89004156"
                        z3="-0.71863292"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.15507076"
                        y3="2.20905775"
                        z3="-0.28253497"/>
                  <atom elementType="S"
                        id="a31"
                        x3="3.84912556"
                        y3="0.18606798"
                        z3="-0.63792493"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="4.48237749"
                        y3="-1.55298082"
                        z3="-2.21931575"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.66184847"
                        y3="-1.87684979"
                        z3="0.36982296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a32 a31" order="S"/>
                  <bond atomRefs2="a32 a20" order="S"/>
                  <bond atomRefs2="a33 a31" order="S"/>
                  <bond atomRefs2="a33 a20" order="S"/>
               </bondArray>
               <formula concise="C19H7Li2N3S2">
                  <atomArray count="19 7 2 3 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.23539999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.2Li/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;/h1,3-7,22H;;/rC19H7Li2N3S2/c25-18-9-3-5-19-14-12(9)13-11-8(15(14)26(20-19)21-19)2-1-7-4-6-22-16(10(7)11)23-17(13)24-18/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,31,28;32;33/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1;;/rA:33nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HHS3Li2Li2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s12;s16;s20s31;s20s31;/rC:-1.6485,-2.1648,-.5781;-2.7383,-1.463,-.4236;-.3359,-1.6475,-.5984;-2.603,-.1226,-.2672;-.1696,-.2747,-.4412;-1.33,.5069,-.271;-3.7266,.5834,-.1074;-1.2355,1.9028,-.1037;-3.6198,1.8952,.0493;-2.4259,2.6052,.0608;1.1219,.3119,-.4507;1.183,1.7348,-.2792;.0712,2.4928,-.1146;.773,-2.4893,-.7703;2.0846,-1.9429,-.7875;2.2506,-.5096,-.6225;.1593,3.5643,.0122;-2.4323,3.6786,.1957;-4.5534,2.4329,.1771;3.224,-2.7764,-.9622;.572,-3.8805,-.9244;-1.7804,-3.5242,-.734;-.7799,-4.4193,-.9025;2.9636,-4.1395,-1.1096;1.6847,-4.6923,-1.093;3.7931,-4.8264,-1.2463;1.5443,-5.7595,-1.2119;-1.1576,-6.0333,-1.0689;-2.7246,-3.89,-.7186;2.1551,2.2091,-.2825;3.8491,.1861,-.6379;4.4824,-1.553,-2.2193;4.6618,-1.8768,.3698;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,4,1,23,20,32,33,7,2,22,28,31/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,23.2,25.1,26.3</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="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 2 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">52 52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">37 37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s3p3d1f|12s6p3d1f] [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="242" startLine="242">
                     <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">0.28494880</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.59072651</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.11953998</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.22471313</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.55029489</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.11058493</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   880 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-06T07:27:56.775</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1704.000087624</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.64851381"
                        y3="-2.16484976"
                        z3="-0.57813094"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.73832869"
                        y3="-1.46296984"
                        z3="-0.42360995"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.33592996"
                        y3="-1.64749081"
                        z3="-0.59840093"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.60296071"
                        y3="-0.12259399"
                        z3="-0.26718697"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.16959798"
                        y3="-0.27469497"
                        z3="-0.44116295"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.32996885"
                        y3="0.50692994"
                        z3="-0.27095897"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.72658658"
                        y3="0.58335193"
                        z3="-0.10742999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.23550586"
                        y3="1.90281578"
                        z3="-0.10373699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.61977759"
                        y3="1.89524378"
                        z3="0.04926"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42592173"
                        y3="2.6052407"
                        z3="0.06077599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12188187"
                        y3="0.31185497"
                        z3="-0.45071795"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18295187"
                        y3="1.7348328"
                        z3="-0.27920197"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.07122999"
                        y3="2.49282272"
                        z3="-0.11463199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.77300191"
                        y3="-2.48932772"
                        z3="-0.77032791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.08458176"
                        y3="-1.94285478"
                        z3="-0.78745791"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.25061874"
                        y3="-0.50956294"
                        z3="-0.62253993"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.15930398"
                        y3="3.56434659"
                        z3="0.012171"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.43234372"
                        y3="3.67856958"
                        z3="0.19566798"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.55343248"
                        y3="2.43288072"
                        z3="0.17705598"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.22400563"
                        y3="-2.77640269"
                        z3="-0.96223089"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.57203893"
                        y3="-3.88053256"
                        z3="-0.9244059"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.7804438"
                        y3="-3.5241976"
                        z3="-0.73404892"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.77991491"
                        y3="-4.4193105"
                        z3="-0.9025449"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.96360366"
                        y3="-4.13948653"
                        z3="-1.10958987"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.68470581"
                        y3="-4.69226547"
                        z3="-1.09296988"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.79313057"
                        y3="-4.82636845"
                        z3="-1.24628986"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.54432282"
                        y3="-5.75946635"
                        z3="-1.21186286"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.15758887"
                        y3="-6.03327532"
                        z3="-1.06893688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.72463269"
                        y3="-3.89004156"
                        z3="-0.71863292"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.15507076"
                        y3="2.20905775"
                        z3="-0.28253497"/>
                  <atom elementType="S"
                        id="a31"
                        x3="3.84912556"
                        y3="0.18606798"
                        z3="-0.63792493"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="4.48237749"
                        y3="-1.55298082"
                        z3="-2.21931575"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.66184847"
                        y3="-1.87684979"
                        z3="0.36982296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a32 a31" order="S"/>
                  <bond atomRefs2="a32 a20" order="S"/>
                  <bond atomRefs2="a33 a31" order="S"/>
                  <bond atomRefs2="a33 a20" order="S"/>
               </bondArray>
               <formula concise="C19H7Li2N3S2">
                  <atomArray count="19 7 2 3 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.23539999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.2Li/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;/h1,3-7,22H;;/rC19H7Li2N3S2/c25-18-9-3-5-19-14-12(9)13-11-8(15(14)26(20-19)21-19)2-1-7-4-6-22-16(10(7)11)23-17(13)24-18/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,31,28;32;33/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1;;/rA:33nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HHS3Li2Li2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s12;s16;s20s31;s20s31;/rC:-1.6485,-2.1648,-.5781;-2.7383,-1.463,-.4236;-.3359,-1.6475,-.5984;-2.603,-.1226,-.2672;-.1696,-.2747,-.4412;-1.33,.5069,-.271;-3.7266,.5834,-.1074;-1.2355,1.9028,-.1037;-3.6198,1.8952,.0493;-2.4259,2.6052,.0608;1.1219,.3119,-.4507;1.183,1.7348,-.2792;.0712,2.4928,-.1146;.773,-2.4893,-.7703;2.0846,-1.9429,-.7875;2.2506,-.5096,-.6225;.1593,3.5643,.0122;-2.4323,3.6786,.1957;-4.5534,2.4329,.1771;3.224,-2.7764,-.9622;.572,-3.8805,-.9244;-1.7804,-3.5242,-.734;-.7799,-4.4193,-.9025;2.9636,-4.1395,-1.1096;1.6847,-4.6923,-1.093;3.7931,-4.8264,-1.2463;1.5443,-5.7595,-1.2119;-1.1576,-6.0333,-1.0689;-2.7246,-3.89,-.7186;2.1551,2.2091,-.2825;3.8491,.1861,-.6379;4.4824,-1.553,-2.2193;4.6618,-1.8768,.3698;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,4,1,23,20,32,33,7,2,22,28,31/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,23.2,25.1,26.3</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">1003</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">90</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1003</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">90</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">1359</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">566</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">4954.75</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">1141.79</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2508.15</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.049786</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.048213</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001573</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1704.0000876235101</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1704.0034583927</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0986352995</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1020060687</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="5">2.00 1.83 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="5">1,3-6,8-16,20,21,23-25 2,7,22 17-19,26,27,29,30 28,31 32,33</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">180.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-180.000000</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">40.448363 -31.903674 8.544690 -459.053080 460.574559 1.521479 -199.905287 199.520969 -0.384318</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">22.0817</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-109.903883</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">100.404328</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">3630.396030 -3704.832828 -74.436798 5535.876814 -5683.047239 -147.170424 344.837913 -452.942339 -108.104427 -583.575571 540.879959 -42.695611 -333.289742 319.023756 -14.265986 1066.682818 -1069.672100 -2.989282</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">1-90</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">1-90</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
