<?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">1,3-6,8-14,18,20-22,28-30</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">27,32-33</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">31,34</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">cam-b3lyp</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="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="-1.36044485"
                        y3="-2.70572169"
                        z3="-0.45372595"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.44894672"
                        y3="-2.00103777"
                        z3="-0.21496098"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.06751199"
                        y3="-2.16396575"
                        z3="-0.61142393"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.32228074"
                        y3="-0.65824593"
                        z3="-0.12690899"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07367899"
                        y3="-0.77563791"
                        z3="-0.51120094"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08298188"
                        y3="-0.003606"
                        z3="-0.27040897"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.45849361"
                        y3="0.00401"
                        z3="0.10414999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.03405188"
                        y3="1.39686984"
                        z3="-0.17236898"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.40187261"
                        y3="1.33482585"
                        z3="0.19498698"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24212675"
                        y3="2.07029977"
                        z3="0.06681299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.32705085"
                        y3="-0.16778398"
                        z3="-0.66104193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.35478085"
                        y3="1.25661786"
                        z3="-0.54227494"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.24221197"
                        y3="2.00885777"
                        z3="-0.31614096"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.04837188"
                        y3="-2.98586866"
                        z3="-0.8750489"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.32585996"
                        y3="3.08482365"
                        z3="-0.23290397"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.27191774"
                        y3="3.14775664"
                        z3="0.15192798"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.34335851"
                        y3="1.83709679"
                        z3="0.38118096"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.79992891"
                        y3="-4.3740345"
                        z3="-1.01817788"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.50242483"
                        y3="-4.05276654"
                        z3="-0.54856294"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.50721594"
                        y3="-4.93178844"
                        z3="-0.82397391"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.11819765"
                        y3="-4.69381547"
                        z3="-1.51348383"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.86579979"
                        y3="-5.20397741"
                        z3="-1.37630584"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.92930155"
                        y3="-5.35980939"
                        z3="-1.7727288"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.68874081"
                        y3="-6.25976129"
                        z3="-1.53220983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.43005772"
                        y3="-4.4338385"
                        z3="-0.41339995"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.30803074"
                        y3="1.7556668"
                        z3="-0.63508793"/>
                  <atom elementType="S"
                        id="a27"
                        x3="-0.8912359"
                        y3="-6.56082526"
                        z3="-0.9009759"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.49802972"
                        y3="-0.96357789"
                        z3="-0.9238369"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.45036061"
                        y3="-3.33462362"
                        z3="-1.27267486"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.36645273"
                        y3="-2.40957073"
                        z3="-1.00563889"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="5.82234834"
                        y3="-1.11523287"
                        z3="-0.37878396"/>
                  <atom elementType="S"
                        id="a32"
                        x3="3.93274555"
                        y3="-0.07303499"
                        z3="-1.19407086"/>
                  <atom elementType="S"
                        id="a33"
                        x3="5.14643142"
                        y3="-3.08961465"
                        z3="-1.32097885"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="-4.48215149"
                        y3="-1.7713748"
                        z3="0.12908799"/>
               </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="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 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a30" 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 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a34 a2" order="S"/>
               </bondArray>
               <formula concise="C19H7Li2N3S3">
                  <atomArray count="19 7 2 3 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.30039999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.2Li/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;/h1-6,22H;;/q-4;2*+2/rC19H7Li2N3S3/c25-18-9-3-4-10-14-13(9)15-12-8(16(14)27-21-26-10)2-1-7-5-6-23-19(11(7)12)24(20-23)17(15)22-18/h1-6,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,22,21,10,9,8,11,18,29,6,5,14,30,3,28,4,1,20,7,2,19,33,32,27;31;34/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:34nC3NC3C3C3C3NC3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1C3C3C3Li2SSLi2/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;s11;s21;s14s28s29;;s28s31;s29s31;s2s7;/rC:-1.3604,-2.7057,-.4537;-2.4489,-2.001,-.215;-.0675,-2.164,-.6114;-2.3223,-.6582,-.1269;.0737,-.7756,-.5112;-1.083,-.0036,-.2704;-3.4585,.004,.1041;-1.0341,1.3969,-.1724;-3.4019,1.3348,.195;-2.2421,2.0703,.0668;1.3271,-.1678,-.661;1.3548,1.2566,-.5423;.2422,2.0089,-.3161;1.0484,-2.9859,-.875;.3259,3.0848,-.2329;-2.2719,3.1478,.1519;-4.3434,1.8371,.3812;.7999,-4.374,-1.0182;-1.5024,-4.0528,-.5486;-.5072,-4.9318,-.824;3.1182,-4.6938,-1.5135;1.8658,-5.204,-1.3763;3.9293,-5.3598,-1.7727;1.6887,-6.2598,-1.5322;-2.4301,-4.4338,-.4134;2.308,1.7557,-.6351;-.8912,-6.5608,-.901;2.498,-.9636,-.9238;3.4504,-3.3346,-1.2727;2.3665,-2.4096,-1.0056;5.8223,-1.1152,-.3788;3.9327,-.073,-1.1941;5.1464,-3.0896,-1.321;-4.4822,-1.7714,.1291;/R:/0/N:13,12,22,21,10,9,8,11,18,29,6,5,14,30,3,28,1,20,4,34,31,19,7,2,27,33,32/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,25.1</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 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="243" startLine="243">
                     <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">1.17491548</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.66268652</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.32341891</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.14852446</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.63136597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.32426811</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   988 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-17T11:28:06.031</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2102.278819908</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.36044485"
                        y3="-2.70572169"
                        z3="-0.45372595"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.44894672"
                        y3="-2.00103777"
                        z3="-0.21496097"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.06751199"
                        y3="-2.16396576"
                        z3="-0.61142393"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.32228074"
                        y3="-0.65824593"
                        z3="-0.12690899"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07367899"
                        y3="-0.77563791"
                        z3="-0.51120094"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08298188"
                        y3="-0.003606"
                        z3="-0.27040897"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.45849361"
                        y3="0.00401"
                        z3="0.10414999"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.03405188"
                        y3="1.39686984"
                        z3="-0.17236898"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.40187261"
                        y3="1.33482585"
                        z3="0.19498698"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24212674"
                        y3="2.07029976"
                        z3="0.06681299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.32705085"
                        y3="-0.16778398"
                        z3="-0.66104192"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.35478085"
                        y3="1.25661786"
                        z3="-0.54227494"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.24221197"
                        y3="2.00885777"
                        z3="-0.31614097"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.04837188"
                        y3="-2.98586866"
                        z3="-0.8750489"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.32585996"
                        y3="3.08482365"
                        z3="-0.23290397"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.27191774"
                        y3="3.14775664"
                        z3="0.15192798"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.34335851"
                        y3="1.83709679"
                        z3="0.38118096"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.79992891"
                        y3="-4.37403451"
                        z3="-1.01817788"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.50242483"
                        y3="-4.05276654"
                        z3="-0.54856294"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.50721594"
                        y3="-4.93178844"
                        z3="-0.82397391"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.11819765"
                        y3="-4.69381547"
                        z3="-1.51348383"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.86579979"
                        y3="-5.20397741"
                        z3="-1.37630585"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.92930156"
                        y3="-5.35980939"
                        z3="-1.7727288"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.68874081"
                        y3="-6.25976129"
                        z3="-1.53220983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.43005773"
                        y3="-4.4338385"
                        z3="-0.41339995"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.30803074"
                        y3="1.7556668"
                        z3="-0.63508793"/>
                  <atom elementType="S"
                        id="a27"
                        x3="-0.8912359"
                        y3="-6.56082526"
                        z3="-0.9009759"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.49802972"
                        y3="-0.96357789"
                        z3="-0.92383689"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.45036061"
                        y3="-3.33462362"
                        z3="-1.27267485"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.36645273"
                        y3="-2.40957073"
                        z3="-1.00563888"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="5.82234834"
                        y3="-1.11523288"
                        z3="-0.37878395"/>
                  <atom elementType="S"
                        id="a32"
                        x3="3.93274556"
                        y3="-0.07303499"
                        z3="-1.19407087"/>
                  <atom elementType="S"
                        id="a33"
                        x3="5.14643142"
                        y3="-3.08961465"
                        z3="-1.32097885"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="-4.48215149"
                        y3="-1.7713748"
                        z3="0.12908799"/>
               </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="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 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a30" 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 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a34 a2" order="S"/>
               </bondArray>
               <formula concise="C19H7Li2N3S3">
                  <atomArray count="19 7 2 3 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.30039999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.2Li/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;/h1-6,22H;;/q-4;2*+2/rC19H7Li2N3S3/c25-18-9-3-4-10-14-13(9)15-12-8(16(14)27-21-26-10)2-1-7-5-6-23-19(11(7)12)24(20-23)17(15)22-18/h1-6,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,22,21,10,9,8,11,18,29,6,5,14,30,3,28,4,1,20,7,2,19,33,32,27;31;34/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:34nC3NC3C3C3C3NC3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1C3C3C3Li2SSLi2/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;s11;s21;s14s28s29;;s28s31;s29s31;s2s7;/rC:-1.3604,-2.7057,-.4537;-2.4489,-2.001,-.215;-.0675,-2.164,-.6114;-2.3223,-.6582,-.1269;.0737,-.7756,-.5112;-1.083,-.0036,-.2704;-3.4585,.004,.1041;-1.0341,1.3969,-.1724;-3.4019,1.3348,.195;-2.2421,2.0703,.0668;1.3271,-.1678,-.661;1.3548,1.2566,-.5423;.2422,2.0089,-.3161;1.0484,-2.9859,-.875;.3259,3.0848,-.2329;-2.2719,3.1478,.1519;-4.3434,1.8371,.3812;.7999,-4.374,-1.0182;-1.5024,-4.0528,-.5486;-.5072,-4.9318,-.824;3.1182,-4.6938,-1.5135;1.8658,-5.204,-1.3763;3.9293,-5.3598,-1.7727;1.6887,-6.2598,-1.5322;-2.4301,-4.4338,-.4134;2.308,1.7557,-.6351;-.8912,-6.5608,-.901;2.498,-.9636,-.9238;3.4504,-3.3346,-1.2727;2.3665,-2.4096,-1.0056;5.8223,-1.1152,-.3788;3.9327,-.073,-1.1941;5.1464,-3.0896,-1.321;-4.4822,-1.7714,.1291;/R:/0/N:13,12,22,21,10,9,8,11,18,29,6,5,14,30,3,28,1,20,4,34,31,19,7,2,27,33,32/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,25.1</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">1049</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">98</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1049</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">98</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">1404</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">587</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">5104.96</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">1209.80</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2671.70</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.051607</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.049904</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001703</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2102.2788199082474</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2102.2828788884</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0983314000</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1023903802</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">1,3-6,8-14,18,20-22,28-30 2,7,19 15-17,23-26 27,32,33 31,34</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.00000000</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">196.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-196.000000</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">225.110794 -230.442519 -5.331725 -711.747730 716.032374 4.284644 -259.556550 262.282611 2.726061</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">18.7154</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-130.294174</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">114.849579</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5189.690559 -5258.325066 -68.634507 7096.988070 -7282.385844 -185.397774 517.443245 -654.293486 -136.850241 -1513.742947 1538.038086 24.295139 -1061.822435 1075.185033 13.362598 1465.309371 -1478.996742 -13.687372</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">1-98</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">1-98</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
