<?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">27-28,32-33</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">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="-1.19489586"
                        y3="-2.45166072"
                        z3="-0.49339894"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.28651674"
                        y3="-1.7442678"
                        z3="-0.25210197"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.08453599"
                        y3="-1.90440178"
                        z3="-0.69766592"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.16784375"
                        y3="-0.39861595"
                        z3="-0.19352298"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.21551798"
                        y3="-0.50618894"
                        z3="-0.63746593"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.93373189"
                        y3="0.26412497"
                        z3="-0.38423896"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.29702863"
                        y3="0.26166897"
                        z3="0.06061799"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8848959"
                        y3="1.66626081"
                        z3="-0.31040696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.24207563"
                        y3="1.60052982"
                        z3="0.13345498"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.09519676"
                        y3="2.33788673"
                        z3="-0.039901"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.46721283"
                        y3="0.10630099"
                        z3="-0.82079691"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.49527583"
                        y3="1.53174883"
                        z3="-0.76124291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.37743896"
                        y3="2.27980074"
                        z3="-0.51883894"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.18990087"
                        y3="-2.74002069"
                        z3="-0.96000789"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.45398895"
                        y3="3.35901862"
                        z3="-0.48854994"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.12838776"
                        y3="3.41627661"
                        z3="0.032335"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.17998053"
                        y3="2.09962176"
                        z3="0.34318996"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.98761589"
                        y3="-4.13970753"
                        z3="-0.99964489"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.31896185"
                        y3="-3.80249057"
                        z3="-0.54384294"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.32049996"
                        y3="-4.69251747"
                        z3="-0.77214091"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.30992262"
                        y3="-4.4381665"
                        z3="-1.51748583"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.07696576"
                        y3="-4.98176944"
                        z3="-1.27163186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.13231553"
                        y3="-5.09555142"
                        z3="-1.7718398"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.93016678"
                        y3="-6.05138431"
                        z3="-1.31319485"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.24301275"
                        y3="-4.18662453"
                        z3="-0.38788996"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.43011572"
                        y3="2.05162777"
                        z3="-0.9209359"/>
                  <atom elementType="S"
                        id="a27"
                        x3="-0.68964492"
                        y3="-6.32814128"
                        z3="-0.76765191"/>
                  <atom elementType="S"
                        id="a28"
                        x3="4.14386053"
                        y3="0.11248399"
                        z3="-1.06812888"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.60023471"
                        y3="-0.72387292"
                        z3="-1.04084388"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.5410556"
                        y3="-3.05875465"
                        z3="-1.46354383"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.49040672"
                        y3="-2.14667276"
                        z3="-1.15318887"/>
                  <atom elementType="S"
                        id="a32"
                        x3="5.22800141"
                        y3="-2.6505677"
                        z3="-1.7526878"/>
                  <atom elementType="S"
                        id="a33"
                        x3="5.03337843"
                        y3="-0.82431791"
                        z3="-2.6852187"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="-4.30091951"
                        y3="-1.52957083"
                        z3="0.13210899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a34" 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 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 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 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
               </bondArray>
               <formula concise="C19H7LiN3S4">
                  <atomArray count="19 7 1 3 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">405.4243999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S4.Li/c23-19-9-3-4-10-14-13(9)15-12-8(16(14)25-26-24-10)2-1-7-5-6-20-17(11(7)12)21-18(15)22-19;/h1-6,22H;/q-2;+2/rC19H7LiN3S4/c24-18-9-3-4-10-14-13(9)15-12-8(16(14)26-27-25-10)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;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;/rA:34nC3NC3C3C3C3NC3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1SC3C3C3SSLi2/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;s30;s28s32;s2s7;/rC:-1.1949,-2.4517,-.4934;-2.2865,-1.7443,-.2521;.0845,-1.9044,-.6977;-2.1678,-.3986,-.1935;.2155,-.5062,-.6375;-.9337,.2641,-.3842;-3.297,.2617,.0606;-.8849,1.6663,-.3104;-3.2421,1.6005,.1335;-2.0952,2.3379,-.0399;1.4672,.1063,-.8208;1.4953,1.5317,-.7612;.3774,2.2798,-.5188;1.1899,-2.74,-.96;.454,3.359,-.4885;-2.1284,3.4163,.0323;-4.18,2.0996,.3432;.9876,-4.1397,-.9996;-1.319,-3.8025,-.5438;-.3205,-4.6925,-.7721;3.3099,-4.4382,-1.5175;2.077,-4.9818,-1.2716;4.1323,-5.0956,-1.7718;1.9302,-6.0514,-1.3132;-2.243,-4.1866,-.3879;2.4301,2.0516,-.9209;-.6896,-6.3281,-.7677;4.1439,.1125,-1.0681;2.6002,-.7239,-1.0408;3.5411,-3.0588,-1.4635;2.4904,-2.1467,-1.1532;5.228,-2.6506,-1.7527;5.0334,-.8243,-2.6852;-4.3009,-1.5296,.1321;/R:/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,1,20,4,34,19,7,2,27,32,28,33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1</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 4 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="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">1.93201585</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.06399682</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.75039680</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.92233224</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.03273332</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.74552822</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   708 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-17T01:13:53.337</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2492.891779395</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.19489586"
                        y3="-2.45166072"
                        z3="-0.49339895"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.28651674"
                        y3="-1.7442678"
                        z3="-0.25210197"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.08453599"
                        y3="-1.90440179"
                        z3="-0.69766592"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.16784375"
                        y3="-0.39861595"
                        z3="-0.19352298"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.21551797"
                        y3="-0.50618894"
                        z3="-0.63746593"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9337319"
                        y3="0.26412497"
                        z3="-0.38423895"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.29702863"
                        y3="0.26166897"
                        z3="0.06061799"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8848959"
                        y3="1.66626081"
                        z3="-0.31040696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.24207563"
                        y3="1.60052982"
                        z3="0.13345498"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.09519676"
                        y3="2.33788673"
                        z3="-0.03990099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.46721284"
                        y3="0.10630099"
                        z3="-0.82079691"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.49527583"
                        y3="1.53174883"
                        z3="-0.76124291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.37743896"
                        y3="2.27980074"
                        z3="-0.51883894"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.18990087"
                        y3="-2.74002069"
                        z3="-0.96000789"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.45398895"
                        y3="3.35901862"
                        z3="-0.48854994"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.12838776"
                        y3="3.41627661"
                        z3="0.032335"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.17998053"
                        y3="2.09962176"
                        z3="0.34318996"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.98761589"
                        y3="-4.13970753"
                        z3="-0.99964489"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.31896185"
                        y3="-3.80249057"
                        z3="-0.54384294"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.32049997"
                        y3="-4.69251747"
                        z3="-0.77214091"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.30992263"
                        y3="-4.4381665"
                        z3="-1.51748583"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.07696576"
                        y3="-4.98176943"
                        z3="-1.27163186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.13231553"
                        y3="-5.09555142"
                        z3="-1.7718398"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.93016678"
                        y3="-6.05138432"
                        z3="-1.31319485"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.24301274"
                        y3="-4.18662452"
                        z3="-0.38788996"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.43011572"
                        y3="2.05162777"
                        z3="-0.92093589"/>
                  <atom elementType="S"
                        id="a27"
                        x3="-0.68964492"
                        y3="-6.32814128"
                        z3="-0.76765191"/>
                  <atom elementType="S"
                        id="a28"
                        x3="4.14386053"
                        y3="0.11248399"
                        z3="-1.06812888"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.6002347"
                        y3="-0.72387292"
                        z3="-1.04084388"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.5410556"
                        y3="-3.05875465"
                        z3="-1.46354383"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.49040672"
                        y3="-2.14667276"
                        z3="-1.15318887"/>
                  <atom elementType="S"
                        id="a32"
                        x3="5.22800141"
                        y3="-2.6505677"
                        z3="-1.7526878"/>
                  <atom elementType="S"
                        id="a33"
                        x3="5.03337843"
                        y3="-0.8243179"
                        z3="-2.68521869"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="-4.30091951"
                        y3="-1.52957083"
                        z3="0.13210899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a34" 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 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 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 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
               </bondArray>
               <formula concise="C19H7LiN3S4">
                  <atomArray count="19 7 1 3 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">405.4243999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S4.Li/c23-19-9-3-4-10-14-13(9)15-12-8(16(14)25-26-24-10)2-1-7-5-6-20-17(11(7)12)21-18(15)22-19;/h1-6,22H;/q-2;+2/rC19H7LiN3S4/c24-18-9-3-4-10-14-13(9)15-12-8(16(14)26-27-25-10)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;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;/rA:34nC3NC3C3C3C3NC3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1SC3C3C3SSLi2/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;s30;s28s32;s2s7;/rC:-1.1949,-2.4517,-.4934;-2.2865,-1.7443,-.2521;.0845,-1.9044,-.6977;-2.1678,-.3986,-.1935;.2155,-.5062,-.6375;-.9337,.2641,-.3842;-3.297,.2617,.0606;-.8849,1.6663,-.3104;-3.2421,1.6005,.1335;-2.0952,2.3379,-.0399;1.4672,.1063,-.8208;1.4953,1.5317,-.7612;.3774,2.2798,-.5188;1.1899,-2.74,-.96;.454,3.359,-.4885;-2.1284,3.4163,.0323;-4.18,2.0996,.3432;.9876,-4.1397,-.9996;-1.319,-3.8025,-.5438;-.3205,-4.6925,-.7721;3.3099,-4.4382,-1.5175;2.077,-4.9818,-1.2716;4.1323,-5.0956,-1.7718;1.9302,-6.0514,-1.3132;-2.243,-4.1866,-.3879;2.4301,2.0516,-.9209;-.6896,-6.3281,-.7677;4.1439,.1125,-1.0681;2.6002,-.7239,-1.0408;3.5411,-3.0588,-1.4635;2.4904,-2.1467,-1.1532;5.228,-2.6506,-1.7527;5.0334,-.8243,-2.6852;-4.3009,-1.5296,.1321;/R:/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,1,20,4,34,19,7,2,27,32,28,33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1</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">1078</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">105</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1078</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">105</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">1376</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">570</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">5278.46</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">1226.06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2742.79</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.048689</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.047113</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001576</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2492.8917793953196</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2492.8940727441</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0623128424</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0646061911</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 34</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.79722158</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">209.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-209.000000</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">401.767439 -407.485080 -5.717641 -633.841265 637.394304 3.553040 -364.815398 366.066543 1.251145</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">17.4032</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-141.409680</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">68.457475</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">6365.550239 -6471.108929 -105.558690 6466.472981 -6645.665400 -179.192418 1016.770487 -1156.248420 -139.477933 -1751.584383 1763.291888 11.707506 -2009.419731 2010.316820 0.897089 1448.182567 -1456.306068 -8.123501</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">1-105</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">1-104</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
