<?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">17-19,26-27,30,34</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">28-29,31-33</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">35</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="-1.51083883"
                        y3="-2.34281273"
                        z3="-0.42771595"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.6404177"
                        y3="-1.69897381"
                        z3="-0.20568198"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.24547397"
                        y3="-1.7394018"
                        z3="-0.49927994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.57268571"
                        y3="-0.35759396"
                        z3="-0.033794"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.16317398"
                        y3="-0.35138496"
                        z3="-0.32887096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.35734185"
                        y3="0.35555296"
                        z3="-0.08857699"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.74221658"
                        y3="0.24612097"
                        z3="0.18898298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36535985"
                        y3="1.7498958"
                        z3="0.09076299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.74177058"
                        y3="1.57063182"
                        z3="0.36270396"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6094917"
                        y3="2.35742673"
                        z3="0.32614696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06059888"
                        y3="0.32388896"
                        z3="-0.42069895"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.03464488"
                        y3="1.7360048"
                        z3="-0.23925297"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.11439399"
                        y3="2.42513273"
                        z3="0.014097"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9150729"
                        y3="-2.50790472"
                        z3="-0.71516792"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.18835475"
                        y3="-1.86270079"
                        z3="-0.76549591"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.25687674"
                        y3="-0.40950295"
                        z3="-0.71745892"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.08294099"
                        y3="3.4977686"
                        z3="0.15522898"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6884917"
                        y3="3.42572261"
                        z3="0.47397195"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.70896747"
                        y3="2.02443077"
                        z3="0.54036894"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.33804762"
                        y3="-2.69664769"
                        z3="-0.8585909"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.77581291"
                        y3="-3.90566256"
                        z3="-0.8677359"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.57763782"
                        y3="-3.69443458"
                        z3="-0.59692493"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.52918694"
                        y3="-4.52600549"
                        z3="-0.81282391"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.16830264"
                        y3="-4.07285554"
                        z3="-1.06282088"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.92578478"
                        y3="-4.65906447"
                        z3="-1.07949888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.03253954"
                        y3="-4.69833147"
                        z3="-1.23426486"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.83973479"
                        y3="-5.72397935"
                        z3="-1.24962686"/>
                  <atom elementType="S"
                        id="a28"
                        x3="4.99122743"
                        y3="-2.09117276"
                        z3="-0.67166792"/>
                  <atom elementType="S"
                        id="a29"
                        x3="6.09319031"
                        y3="-3.81756957"
                        z3="-0.16579298"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.97144078"
                        y3="2.27387374"
                        z3="-0.30219097"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.65379925"
                        y3="-4.76036246"
                        z3="-1.90528278"/>
                  <atom elementType="S"
                        id="a32"
                        x3="3.68636858"
                        y3="0.40087095"
                        z3="-1.05942488"/>
                  <atom elementType="S"
                        id="a33"
                        x3="-0.82336091"
                        y3="-6.1592463"
                        z3="-0.98438089"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.49491572"
                        y3="-4.12071653"
                        z3="-0.54778194"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-4.69275347"
                        y3="-1.56583582"
                        z3="0.06476399"/>
               </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="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a35 a2" order="S"/>
               </bondArray>
               <formula concise="C19H7LiN3S5">
                  <atomArray count="19 7 1 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">437.4893999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S5.Li/c23-16-8-2-1-7-5-6-20-17-11(7)12(8)15-13-9(19(24)22-18(15)21-17)3-4-10(14(13)16)26-27-25;/h1-6,22H;/q-2;+2/rC19H7LiN3S5/c24-16-8-2-1-7-5-6-22-19-11(7)12(8)15-13-9(3-4-10(14(13)16)27-28-26)18(25)21-17(15)23(19)20-22/h1-6,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,32,33,31,28,29;35/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHSSHS1S1S1HLi2/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;s20;s28;s12;s29;s16;s23;s22;s2s7;/rC:-1.5108,-2.3428,-.4277;-2.6404,-1.699,-.2057;-.2455,-1.7394,-.4993;-2.5727,-.3576,-.0338;-.1632,-.3514,-.3289;-1.3573,.3556,-.0886;-3.7422,.2461,.189;-1.3654,1.7499,.0908;-3.7418,1.5706,.3627;-2.6095,2.3574,.3261;1.0606,.3239,-.4207;1.0346,1.736,-.2393;-.1144,2.4251,.0141;.9151,-2.5079,-.7152;2.1884,-1.8627,-.7655;2.2569,-.4095,-.7175;-.0829,3.4978,.1552;-2.6885,3.4257,.474;-4.709,2.0244,.5404;3.338,-2.6966,-.8586;.7758,-3.9057,-.8677;-1.5776,-3.6944,-.5969;-.5292,-4.526,-.8128;3.1683,-4.0729,-1.0628;1.9258,-4.6591,-1.0795;4.0325,-4.6983,-1.2343;1.8397,-5.724,-1.2496;4.9912,-2.0912,-.6717;6.0932,-3.8176,-.1658;1.9714,2.2739,-.3022;6.6538,-4.7604,-1.9053;3.6864,.4009,-1.0594;-.8234,-6.1592,-.9844;-2.4949,-4.1207,-.5478;-4.6928,-1.5658,.0648;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,35,22,7,2,32,33,31,28,29/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1</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 5 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="244" startLine="244">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.31173518</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.57164271</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.11111213</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.28791754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.53057636</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.10523485</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   762 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-28T15:53:38.983</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2891.270004953</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.51083883"
                        y3="-2.34281273"
                        z3="-0.42771595"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.6404177"
                        y3="-1.69897381"
                        z3="-0.20568198"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.24547397"
                        y3="-1.7394018"
                        z3="-0.49927994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.57268571"
                        y3="-0.35759396"
                        z3="-0.03379399"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.16317398"
                        y3="-0.35138496"
                        z3="-0.32887096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.35734185"
                        y3="0.35555296"
                        z3="-0.08857699"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.74221658"
                        y3="0.24612097"
                        z3="0.18898298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36535985"
                        y3="1.7498958"
                        z3="0.09076299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.74177058"
                        y3="1.57063182"
                        z3="0.36270396"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6094917"
                        y3="2.35742673"
                        z3="0.32614696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06059888"
                        y3="0.32388896"
                        z3="-0.42069895"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.03464488"
                        y3="1.73600481"
                        z3="-0.23925297"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.11439399"
                        y3="2.42513272"
                        z3="0.014097"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9150729"
                        y3="-2.50790472"
                        z3="-0.71516792"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.18835475"
                        y3="-1.86270079"
                        z3="-0.76549591"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.25687674"
                        y3="-0.40950295"
                        z3="-0.71745892"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.08294099"
                        y3="3.4977686"
                        z3="0.15522898"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6884917"
                        y3="3.42572261"
                        z3="0.47397195"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.70896747"
                        y3="2.02443077"
                        z3="0.54036894"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.33804762"
                        y3="-2.6966477"
                        z3="-0.8585909"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.77581291"
                        y3="-3.90566256"
                        z3="-0.8677359"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.57763782"
                        y3="-3.69443458"
                        z3="-0.59692493"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.52918694"
                        y3="-4.52600549"
                        z3="-0.81282391"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.16830264"
                        y3="-4.07285554"
                        z3="-1.06282088"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.92578478"
                        y3="-4.65906447"
                        z3="-1.07949888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.03253954"
                        y3="-4.69833146"
                        z3="-1.23426486"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.83973479"
                        y3="-5.72397935"
                        z3="-1.24962686"/>
                  <atom elementType="S"
                        id="a28"
                        x3="4.99122744"
                        y3="-2.09117276"
                        z3="-0.67166792"/>
                  <atom elementType="S"
                        id="a29"
                        x3="6.09319031"
                        y3="-3.81756957"
                        z3="-0.16579298"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.97144077"
                        y3="2.27387374"
                        z3="-0.30219097"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.65379924"
                        y3="-4.76036246"
                        z3="-1.90528279"/>
                  <atom elementType="S"
                        id="a32"
                        x3="3.68636858"
                        y3="0.40087096"
                        z3="-1.05942488"/>
                  <atom elementType="S"
                        id="a33"
                        x3="-0.82336091"
                        y3="-6.1592463"
                        z3="-0.98438089"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.49491572"
                        y3="-4.12071653"
                        z3="-0.54778194"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-4.69275347"
                        y3="-1.56583582"
                        z3="0.06476399"/>
               </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="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a35 a2" order="S"/>
               </bondArray>
               <formula concise="C19H7LiN3S5">
                  <atomArray count="19 7 1 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">437.4893999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S5.Li/c23-16-8-2-1-7-5-6-20-17-11(7)12(8)15-13-9(19(24)22-18(15)21-17)3-4-10(14(13)16)26-27-25;/h1-6,22H;/q-2;+2/rC19H7LiN3S5/c24-16-8-2-1-7-5-6-22-19-11(7)12(8)15-13-9(3-4-10(14(13)16)27-28-26)18(25)21-17(15)23(19)20-22/h1-6,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,32,33,31,28,29;35/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHSSHS1S1S1HLi2/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;s20;s28;s12;s29;s16;s23;s22;s2s7;/rC:-1.5108,-2.3428,-.4277;-2.6404,-1.699,-.2057;-.2455,-1.7394,-.4993;-2.5727,-.3576,-.0338;-.1632,-.3514,-.3289;-1.3573,.3556,-.0886;-3.7422,.2461,.189;-1.3654,1.7499,.0908;-3.7418,1.5706,.3627;-2.6095,2.3574,.3261;1.0606,.3239,-.4207;1.0346,1.736,-.2393;-.1144,2.4251,.0141;.9151,-2.5079,-.7152;2.1884,-1.8627,-.7655;2.2569,-.4095,-.7175;-.0829,3.4978,.1552;-2.6885,3.4257,.474;-4.709,2.0244,.5404;3.338,-2.6966,-.8586;.7758,-3.9057,-.8677;-1.5776,-3.6944,-.5969;-.5292,-4.526,-.8128;3.1683,-4.0729,-1.0628;1.9258,-4.6591,-1.0795;4.0325,-4.6983,-1.2343;1.8397,-5.724,-1.2496;4.9912,-2.0912,-.6717;6.0932,-3.8176,-.1658;1.9714,2.2739,-.3022;6.6538,-4.7604,-1.9053;3.6864,.4009,-1.0594;-.8234,-6.1592,-.9844;-2.4949,-4.1207,-.5478;-4.6928,-1.5658,.0648;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,35,22,7,2,32,33,31,28,29/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1</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">1124</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">113</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1124</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">113</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">1452</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">615</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">5413.04</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">1344.09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3000.65</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.936197</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.060687</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.996884</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2891.2700049532800</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2891.2811661650</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1782445611</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1894057729</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 17-19,26,27,30,34 28,29,31-33 35</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">225.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-226.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">514.781446 -534.474831 -19.693385 -794.379681 803.946751 9.567071 -248.677841 252.834975 4.157134</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">56.6439</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-225.534674</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">224.667259</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">9470.427943 -9736.819391 -266.391448 7946.090525 -8193.333776 -247.243251 531.372060 -694.341382 -162.969323 -4172.970650 4280.581837 107.611187 -1481.910923 1519.502441 37.591518 1624.213978 -1652.575136 -28.361158</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">1-113</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">1-113</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
