<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,3-6,8-16,20-21,23-25</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,7,22</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">17-19,26-27,29-30</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">28,31</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">32-34</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="-1.36666085"
                        y3="-2.04486577"
                        z3="-0.57989993"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.46814672"
                        y3="-1.31478285"
                        z3="-0.42005595"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.06773399"
                        y3="-1.52316883"
                        z3="-0.60002493"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.32084374"
                        y3="0.021015"
                        z3="-0.26675297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.10026299"
                        y3="-0.13397698"
                        z3="-0.44106995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05144788"
                        y3="0.65589593"
                        z3="-0.27077097"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.45514161"
                        y3="0.70716392"
                        z3="-0.10667499"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.97354189"
                        y3="2.05033977"
                        z3="-0.10275999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.36992962"
                        y3="2.04270077"
                        z3="0.05288999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.19536775"
                        y3="2.74851669"
                        z3="0.06293499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.38580284"
                        y3="0.44522595"
                        z3="-0.45086595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44111684"
                        y3="1.85735179"
                        z3="-0.28028297"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.31962996"
                        y3="2.6283067"
                        z3="-0.11354999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.04474088"
                        y3="-2.36979073"
                        z3="-0.77285191"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.36675873"
                        y3="-1.81639979"
                        z3="-0.78972091"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.52174071"
                        y3="-0.39378796"
                        z3="-0.62529593"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.42027495"
                        y3="3.69950158"
                        z3="0.012742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.20707175"
                        y3="3.82218357"
                        z3="0.19661398"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.31374951"
                        y3="2.55985671"
                        z3="0.17941998"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5095266"
                        y3="-2.6576687"
                        z3="-0.96564489"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.8420459"
                        y3="-3.76170257"
                        z3="-0.92708389"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.50021483"
                        y3="-3.38740462"
                        z3="-0.73349192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.48953894"
                        y3="-4.28626651"
                        z3="-0.9045669"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.23717463"
                        y3="-4.02865154"
                        z3="-1.11317887"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.97155578"
                        y3="-4.58917248"
                        z3="-1.09852288"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.07205154"
                        y3="-4.71261147"
                        z3="-1.24969586"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.82638279"
                        y3="-5.65478436"
                        z3="-1.21685086"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.8960769"
                        y3="-5.91645033"
                        z3="-1.07122688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.43933972"
                        y3="-3.76508157"
                        z3="-0.71836492"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.41295673"
                        y3="2.33384774"
                        z3="-0.28317897"/>
                  <atom elementType="S"
                        id="a31"
                        x3="4.13441853"
                        y3="0.31949296"
                        z3="-0.63954793"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="4.73027146"
                        y3="-1.41961284"
                        z3="-2.20445575"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.90656844"
                        y3="-1.7384308"
                        z3="0.35925096"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="-4.48113749"
                        y3="-1.05519288"
                        z3="-0.20927398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" 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 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a31" order="S"/>
                  <bond atomRefs2="a33 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li3N3S2">
                  <atomArray count="19 7 3 3 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.17639999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.3Li/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;;/h1,3-7,22H;;;/q-2;;;+2/rC19H7Li3N3S2/c26-17-9-3-5-19-14-12(9)13-11-8(15(14)27-21(19)22(19)27)2-1-7-4-6-24-18(10(7)11)25(20-24)16(13)23-17/h1-6,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,31,28;32;33;34/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1;;;/rA:34nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HHS3Li3Li3Li2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s12;s16;s20s31;s20s31s32;s2s7;/rC:-1.3667,-2.0449,-.5799;-2.4681,-1.3148,-.4201;-.0677,-1.5232,-.6;-2.3208,.021,-.2668;.1003,-.134,-.4411;-1.0514,.6559,-.2708;-3.4551,.7072,-.1067;-.9735,2.0503,-.1028;-3.3699,2.0427,.0529;-2.1954,2.7485,.0629;1.3858,.4452,-.4509;1.4411,1.8574,-.2803;.3196,2.6283,-.1135;1.0447,-2.3698,-.7729;2.3668,-1.8164,-.7897;2.5217,-.3938,-.6253;.4203,3.6995,.0127;-2.2071,3.8222,.1966;-4.3137,2.5599,.1794;3.5095,-2.6577,-.9656;.842,-3.7617,-.9271;-1.5002,-3.3874,-.7335;-.4895,-4.2863,-.9046;3.2372,-4.0287,-1.1132;1.9716,-4.5892,-1.0985;4.0721,-4.7126,-1.2497;1.8264,-5.6548,-1.2169;-.8961,-5.9165,-1.0712;-2.4393,-3.7651,-.7184;2.413,2.3338,-.2832;4.1344,.3195,-.6395;4.7303,-1.4196,-2.2045;4.9066,-1.7384,.3593;-4.4811,-1.0552,-.2093;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,1,23,4,20,34,32,33,22,7,2,28,31/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.3,22.3,26.1,27.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 2 3</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">0.61737147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.33939010</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.10714601</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.58363960</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.30081864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.10036649</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   945 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-17T00:59:32.741</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1711.577900954</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.36666084"
                        y3="-2.04486577"
                        z3="-0.57989993"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.46814672"
                        y3="-1.31478285"
                        z3="-0.42005595"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.06773399"
                        y3="-1.52316883"
                        z3="-0.60002493"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.32084374"
                        y3="0.021015"
                        z3="-0.26675297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.10026299"
                        y3="-0.13397699"
                        z3="-0.44106995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.05144788"
                        y3="0.65589593"
                        z3="-0.27077097"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.45514161"
                        y3="0.70716392"
                        z3="-0.10667499"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.97354189"
                        y3="2.05033977"
                        z3="-0.10275999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.36992962"
                        y3="2.04270077"
                        z3="0.05288999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.19536775"
                        y3="2.74851669"
                        z3="0.06293499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.38580284"
                        y3="0.44522595"
                        z3="-0.45086595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44111684"
                        y3="1.85735179"
                        z3="-0.28028297"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.31962996"
                        y3="2.6283067"
                        z3="-0.11354999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.04474088"
                        y3="-2.36979073"
                        z3="-0.77285191"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.36675873"
                        y3="-1.81639979"
                        z3="-0.78972091"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.52174072"
                        y3="-0.39378795"
                        z3="-0.62529593"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.42027495"
                        y3="3.69950158"
                        z3="0.012742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.20707175"
                        y3="3.82218357"
                        z3="0.19661398"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.31374951"
                        y3="2.55985671"
                        z3="0.17941998"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5095266"
                        y3="-2.6576687"
                        z3="-0.96564489"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.84204591"
                        y3="-3.76170257"
                        z3="-0.92708389"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.50021483"
                        y3="-3.38740462"
                        z3="-0.73349192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.48953894"
                        y3="-4.28626652"
                        z3="-0.9045669"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.23717463"
                        y3="-4.02865154"
                        z3="-1.11317888"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.97155578"
                        y3="-4.58917248"
                        z3="-1.09852287"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.07205154"
                        y3="-4.71261147"
                        z3="-1.24969586"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.82638279"
                        y3="-5.65478436"
                        z3="-1.21685086"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.8960769"
                        y3="-5.91645033"
                        z3="-1.07122688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.43933972"
                        y3="-3.76508158"
                        z3="-0.71836492"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.41295673"
                        y3="2.33384773"
                        z3="-0.28317897"/>
                  <atom elementType="S"
                        id="a31"
                        x3="4.13441853"
                        y3="0.31949296"
                        z3="-0.63954793"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="4.73027146"
                        y3="-1.41961284"
                        z3="-2.20445575"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.90656845"
                        y3="-1.7384308"
                        z3="0.35925096"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="-4.48113749"
                        y3="-1.05519288"
                        z3="-0.20927398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" 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 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a31" order="S"/>
                  <bond atomRefs2="a33 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li3N3S2">
                  <atomArray count="19 7 3 3 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.17639999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.3Li/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;;/h1,3-7,22H;;;/q-2;;;+2/rC19H7Li3N3S2/c26-17-9-3-5-19-14-12(9)13-11-8(15(14)27-21(19)22(19)27)2-1-7-4-6-24-18(10(7)11)25(20-24)16(13)23-17/h1-6,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,31,28;32;33;34/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1;;;/rA:34nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HHS3Li3Li3Li2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s12;s16;s20s31;s20s31s32;s2s7;/rC:-1.3667,-2.0449,-.5799;-2.4681,-1.3148,-.4201;-.0677,-1.5232,-.6;-2.3208,.021,-.2668;.1003,-.134,-.4411;-1.0514,.6559,-.2708;-3.4551,.7072,-.1067;-.9735,2.0503,-.1028;-3.3699,2.0427,.0529;-2.1954,2.7485,.0629;1.3858,.4452,-.4509;1.4411,1.8574,-.2803;.3196,2.6283,-.1135;1.0447,-2.3698,-.7729;2.3668,-1.8164,-.7897;2.5217,-.3938,-.6253;.4203,3.6995,.0127;-2.2071,3.8222,.1966;-4.3137,2.5599,.1794;3.5095,-2.6577,-.9656;.842,-3.7617,-.9271;-1.5002,-3.3874,-.7335;-.4895,-4.2863,-.9046;3.2372,-4.0287,-1.1132;1.9716,-4.5892,-1.0985;4.0721,-4.7126,-1.2497;1.8264,-5.6548,-1.2169;-.8961,-5.9165,-1.0712;-2.4393,-3.7651,-.7184;2.413,2.3338,-.2832;4.1344,.3195,-.6395;4.7303,-1.4196,-2.2045;4.9066,-1.7384,.3593;-4.4811,-1.0552,-.2093;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,1,23,4,20,34,32,33,22,7,2,28,31/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.3,22.3,26.1,27.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1020</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">92</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1020</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">92</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">1408</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">588</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">4846.10</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">1176.45</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2581.76</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.054254</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.052538</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001716</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1711.5779009536343</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1711.5824638675</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1146879300</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1192508439</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="5">2.00 1.83 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="5">1,3-6,8-16,20,21,23-25 2,7,22 17-19,26,27,29,30 28,31 32-34</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.82313415</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">183.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-183.000000</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">106.806047 -106.653098 0.152949 -421.049811 423.967966 2.918155 -201.367068 201.767572 0.400504</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">7.4968</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-109.706977</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">140.278197</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">3945.785682 -3975.472133 -29.686450 5360.300164 -5545.028482 -184.728319 345.984676 -460.690839 -114.706163 -751.193817 732.181901 -19.011916 -428.753542 420.127776 -8.625766 1025.210694 -1034.969189 -9.758496</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">1-92</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">1-91</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
