<?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">1,3-6,8-14,18,20-22,29-31</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">2,7,19</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">15-17,23-26</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">27-28,32</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">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="-1.19324586"
                        y3="-2.6389297"
                        z3="-0.52020594"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.27744774"
                        y3="-1.90848378"
                        z3="-0.29606297"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.08933499"
                        y3="-2.10389576"
                        z3="-0.68544192"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.12553076"
                        y3="-0.56310494"
                        z3="-0.22155297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.26615097"
                        y3="-0.70710992"
                        z3="-0.60973893"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8697669"
                        y3="0.08069499"
                        z3="-0.37056596"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.24346863"
                        y3="0.12520899"
                        z3="0.003317"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.78613891"
                        y3="1.48196083"
                        z3="-0.27778497"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.15789164"
                        y3="1.46595283"
                        z3="0.08990199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99344177"
                        y3="2.17884275"
                        z3="-0.037151"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53368783"
                        y3="-0.10857799"
                        z3="-0.76700491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60562982"
                        y3="1.30473985"
                        z3="-0.66872592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.49347894"
                        y3="2.07154377"
                        z3="-0.43330895"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17212687"
                        y3="-2.96205266"
                        z3="-0.9220499"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.59154193"
                        y3="3.14688764"
                        z3="-0.36552196"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.00512777"
                        y3="3.25669663"
                        z3="0.04551399"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.09143154"
                        y3="1.98310378"
                        z3="0.27322197"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.01124189"
                        y3="-4.35657951"
                        z3="-0.99724389"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.30803885"
                        y3="-3.99417355"
                        z3="-0.59855893"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.30573997"
                        y3="-4.89690444"
                        z3="-0.82314291"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.40330161"
                        y3="-4.58526948"
                        z3="-1.40278684"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.15433676"
                        y3="-5.15540342"
                        z3="-1.24044786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.26009452"
                        y3="-5.21956441"
                        z3="-1.58854782"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.04185477"
                        y3="-6.22888329"
                        z3="-1.29984285"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.23519375"
                        y3="-4.3836245"
                        z3="-0.47745295"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.56294571"
                        y3="1.8008338"
                        z3="-0.78173291"/>
                  <atom elementType="S"
                        id="a27"
                        x3="-0.68768392"
                        y3="-6.53142426"
                        z3="-0.8762109"/>
                  <atom elementType="S"
                        id="a28"
                        x3="4.26736552"
                        y3="-0.42745795"
                        z3="-1.23972586"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.6183077"
                        y3="-0.98282189"
                        z3="-1.00969789"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.5521906"
                        y3="-3.19935164"
                        z3="-1.32658985"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.44799072"
                        y3="-2.37122373"
                        z3="-1.08552788"/>
                  <atom elementType="S"
                        id="a32"
                        x3="5.07955742"
                        y3="-2.35294173"
                        z3="-1.51544383"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="-4.28734851"
                        y3="-1.63244681"
                        z3="0.038057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7LiN3S3">
                  <atomArray count="19 7 1 3 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">373.3593999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.Li/c23-19-9-3-4-10-14-13(9)15-12-8(16(14)25-24-10)2-1-7-5-6-20-17(11(7)12)21-18(15)22-19;/h1-6,22H;/q-2;+2/rC19H7LiN3S3/c24-18-9-3-4-10-14-13(9)15-12-8(16(14)26-25-10)2-1-7-5-6-22-19(11(7)12)23(20-22)17(15)21-18/h1-6,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,4,1,20,7,2,19,27,32,28;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1;/rA:33nC3NC3C3C3C3NC3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1SC3C3C3SLi2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s13;s10;s9;s14;s1;s18s19;;s18s21;s21;s22;s19;s12;s20;;s11s28;s21;s14s29s30;s28s30;s2s7;/rC:-1.1932,-2.6389,-.5202;-2.2774,-1.9085,-.2961;.0893,-2.1039,-.6854;-2.1255,-.5631,-.2216;.2662,-.7071,-.6097;-.8698,.0807,-.3706;-3.2435,.1252,.0033;-.7861,1.482,-.2778;-3.1579,1.466,.0899;-1.9934,2.1788,-.0372;1.5337,-.1086,-.767;1.6056,1.3047,-.6687;.4935,2.0715,-.4333;1.1721,-2.9621,-.922;.5915,3.1469,-.3655;-2.0051,3.2567,.0455;-4.0914,1.9831,.2732;1.0112,-4.3566,-.9972;-1.308,-3.9942,-.5986;-.3057,-4.8969,-.8231;3.4033,-4.5853,-1.4028;2.1543,-5.1554,-1.2404;4.2601,-5.2196,-1.5885;2.0419,-6.2289,-1.2998;-2.2352,-4.3836,-.4775;2.5629,1.8008,-.7817;-.6877,-6.5314,-.8762;4.2674,-.4275,-1.2397;2.6183,-.9828,-1.0097;3.5522,-3.1994,-1.3266;2.448,-2.3712,-1.0855;5.0796,-2.3529,-1.5154;-4.2873,-1.6324,.0381;/R:/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,1,20,4,33,19,7,2,27,32,28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1</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 3 1</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">1.35356836</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.52381285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.45419210</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.35613766</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.48824148</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.45181757</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   921 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-17T01:10:52.858</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2094.673706295</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.19324586"
                        y3="-2.6389297"
                        z3="-0.52020594"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.27744774"
                        y3="-1.90848378"
                        z3="-0.29606297"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.08933499"
                        y3="-2.10389576"
                        z3="-0.68544192"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.12553076"
                        y3="-0.56310493"
                        z3="-0.22155297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.26615097"
                        y3="-0.70710992"
                        z3="-0.60973893"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8697669"
                        y3="0.08069499"
                        z3="-0.37056596"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.24346863"
                        y3="0.12520899"
                        z3="0.003317"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.78613891"
                        y3="1.48196083"
                        z3="-0.27778497"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.15789164"
                        y3="1.46595283"
                        z3="0.08990199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99344177"
                        y3="2.17884275"
                        z3="-0.037151"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53368783"
                        y3="-0.10857799"
                        z3="-0.76700491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60562982"
                        y3="1.30473985"
                        z3="-0.66872592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.49347894"
                        y3="2.07154376"
                        z3="-0.43330895"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17212686"
                        y3="-2.96205266"
                        z3="-0.9220499"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.59154193"
                        y3="3.14688764"
                        z3="-0.36552196"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.00512778"
                        y3="3.25669663"
                        z3="0.045514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.09143153"
                        y3="1.98310378"
                        z3="0.27322197"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.01124188"
                        y3="-4.35657951"
                        z3="-0.99724389"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.30803885"
                        y3="-3.99417355"
                        z3="-0.59855893"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.30573997"
                        y3="-4.89690445"
                        z3="-0.82314291"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.40330161"
                        y3="-4.58526948"
                        z3="-1.40278684"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.15433676"
                        y3="-5.15540342"
                        z3="-1.24044786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.26009452"
                        y3="-5.21956441"
                        z3="-1.58854782"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.04185477"
                        y3="-6.22888329"
                        z3="-1.29984286"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.23519375"
                        y3="-4.38362451"
                        z3="-0.47745294"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.56294571"
                        y3="1.8008338"
                        z3="-0.78173291"/>
                  <atom elementType="S"
                        id="a27"
                        x3="-0.68768392"
                        y3="-6.53142426"
                        z3="-0.8762109"/>
                  <atom elementType="S"
                        id="a28"
                        x3="4.26736551"
                        y3="-0.42745795"
                        z3="-1.23972586"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.6183077"
                        y3="-0.98282189"
                        z3="-1.00969788"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.5521906"
                        y3="-3.19935164"
                        z3="-1.32658985"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.44799072"
                        y3="-2.37122373"
                        z3="-1.08552788"/>
                  <atom elementType="S"
                        id="a32"
                        x3="5.07955742"
                        y3="-2.35294174"
                        z3="-1.51544383"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="-4.28734851"
                        y3="-1.63244681"
                        z3="0.038057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7LiN3S3">
                  <atomArray count="19 7 1 3 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">373.3593999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.Li/c23-19-9-3-4-10-14-13(9)15-12-8(16(14)25-24-10)2-1-7-5-6-20-17(11(7)12)21-18(15)22-19;/h1-6,22H;/q-2;+2/rC19H7LiN3S3/c24-18-9-3-4-10-14-13(9)15-12-8(16(14)26-25-10)2-1-7-5-6-22-19(11(7)12)23(20-22)17(15)21-18/h1-6,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,4,1,20,7,2,19,27,32,28;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1;/rA:33nC3NC3C3C3C3NC3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1SC3C3C3SLi2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s13;s10;s9;s14;s1;s18s19;;s18s21;s21;s22;s19;s12;s20;;s11s28;s21;s14s29s30;s28s30;s2s7;/rC:-1.1932,-2.6389,-.5202;-2.2774,-1.9085,-.2961;.0893,-2.1039,-.6854;-2.1255,-.5631,-.2216;.2662,-.7071,-.6097;-.8698,.0807,-.3706;-3.2435,.1252,.0033;-.7861,1.482,-.2778;-3.1579,1.466,.0899;-1.9934,2.1788,-.0372;1.5337,-.1086,-.767;1.6056,1.3047,-.6687;.4935,2.0715,-.4333;1.1721,-2.9621,-.922;.5915,3.1469,-.3655;-2.0051,3.2567,.0455;-4.0914,1.9831,.2732;1.0112,-4.3566,-.9972;-1.308,-3.9942,-.5986;-.3057,-4.8969,-.8231;3.4033,-4.5853,-1.4028;2.1543,-5.1554,-1.2404;4.2601,-5.2196,-1.5885;2.0419,-6.2289,-1.2998;-2.2352,-4.3836,-.4775;2.5629,1.8008,-.7817;-.6877,-6.5314,-.8762;4.2674,-.4275,-1.2397;2.6183,-.9828,-1.0097;3.5522,-3.1994,-1.3266;2.448,-2.3712,-1.0855;5.0796,-2.3529,-1.5154;-4.2873,-1.6324,.0381;/R:/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,1,20,4,33,19,7,2,27,32,28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1</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">1032</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">97</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1032</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">97</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">1356</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">557</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">5208.00</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">1168.34</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2572.25</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.048318</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.046723</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001595</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2094.6737062950083</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2094.6761626041</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0611370586</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0635933676</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">1,3-6,8-14,18,20-22,29-31 2,7,19 15-17,23-26 27,28,32 33</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.81269451</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">193.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-193.000000</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">261.734568 -266.049799 -4.315231 -673.230606 677.156719 3.926112 -280.200791 281.161222 0.960431</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">15.0282</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-131.486711</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">83.947962</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4885.197326 -4970.819683 -85.622357 6760.424956 -6939.422862 -178.997906 562.721469 -692.561340 -129.839871 -1547.903328 1557.167553 9.264226 -1155.921248 1154.071083 -1.850165 1401.440333 -1410.275232 -8.834899</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">1-97</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">1-96</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
