<?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">17-19,26-27,29,32</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">28,30-31,33-34</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">35-40</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="-1.7739418"
                        y3="-2.19553975"
                        z3="-0.38464296"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.86536868"
                        y3="-1.51263083"
                        z3="-0.17229098"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.47007495"
                        y3="-1.65448381"
                        z3="-0.49248994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.75761469"
                        y3="-0.16679698"
                        z3="-0.05930599"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.34036996"
                        y3="-0.27378097"
                        z3="-0.38919696"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.50602383"
                        y3="0.48927994"
                        z3="-0.17244698"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.88603456"
                        y3="0.51585494"
                        z3="0.15414898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.44065684"
                        y3="1.89276079"
                        z3="-0.08464499"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.80458257"
                        y3="1.83544979"
                        z3="0.25179097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6335277"
                        y3="2.57379371"
                        z3="0.14004098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9190789"
                        y3="0.34179496"
                        z3="-0.56502994"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.95088189"
                        y3="1.7742278"
                        z3="-0.48666494"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.15849998"
                        y3="2.51217772"
                        z3="-0.24117797"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.65521493"
                        y3="-2.47850472"
                        z3="-0.67396492"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.96196078"
                        y3="-1.89385679"
                        z3="-0.74290692"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.05155377"
                        y3="-0.45204395"
                        z3="-0.83626291"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.08586399"
                        y3="3.58954259"
                        z3="-0.16461598"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6591417"
                        y3="3.65212059"
                        z3="0.22159697"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.74058346"
                        y3="2.35498473"
                        z3="0.42746695"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.07375765"
                        y3="-2.80389668"
                        z3="-0.71854592"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.44282995"
                        y3="-3.87557256"
                        z3="-0.77768291"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.90018578"
                        y3="-3.5539366"
                        z3="-0.51169994"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8944179"
                        y3="-4.4324875"
                        z3="-0.71453292"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.81877168"
                        y3="-4.16962753"
                        z3="-0.8785729"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.54804382"
                        y3="-4.69718447"
                        z3="-0.93281889"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.66014759"
                        y3="-4.84899345"
                        z3="-0.9012059"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.41178484"
                        y3="-5.76450835"
                        z3="-1.04287688"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.25574286"
                        y3="-6.05313231"
                        z3="-0.8686179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.83867568"
                        y3="-3.92914055"
                        z3="-0.45036995"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.74076846"
                        y3="-2.43514072"
                        z3="-0.33759896"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.42733616"
                        y3="-1.93091578"
                        z3="-3.03322466"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.89975678"
                        y3="2.27571074"
                        z3="-0.60972093"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.47636461"
                        y3="0.34213896"
                        z3="-1.41945984"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.81405323"
                        y3="0.9249659"
                        z3="-0.8717849"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="7.65896713"
                        y3="0.41372395"
                        z3="-3.06036665"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.50934838"
                        y3="-0.8444109"
                        z3="-2.10407776"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="5.01541543"
                        y3="2.33972373"
                        z3="-1.19095586"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="8.04689809"
                        y3="-1.08848488"
                        z3="-0.9193989"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.09476242"
                        y3="-0.13428898"
                        z3="0.38101796"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.23533929"
                        y3="-3.5633236"
                        z3="-1.95762578"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" 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="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a39 a33" order="S"/>
                  <bond atomRefs2="a39 a30" order="S"/>
                  <bond atomRefs2="a40 a30" order="S"/>
               </bondArray>
               <formula concise="C19H7Li6N3S5">
                  <atomArray count="19 7 6 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.19439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.6Li.2S/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;;;;;;;;/rC19H7Li6N3S5/c29-19-9-3-4-10-14-13(9)15-12-8(2-1-7-5-6-26-17(11(7)12)27-18(15)28-19)16(14)31-21-33-22-32(23-33)20-30(10,24(31)33)25(31,32)33/h1-6,28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;36;37;38;39;40;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1,25.1;;;;;;;;/rA:40nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHSS5Li2Li4Li2Li2Li3Li2/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;s20;;s12;s16;;s31s34;s30s31s33s34;s33s34;s31s34;s30s33s34;s30s31;/rC:-1.7739,-2.1955,-.3846;-2.8654,-1.5126,-.1723;-.4701,-1.6545,-.4925;-2.7576,-.1668,-.0593;-.3404,-.2738,-.3892;-1.506,.4893,-.1724;-3.886,.5159,.1541;-1.4407,1.8928,-.0846;-3.8046,1.8354,.2518;-2.6335,2.5738,.14;.9191,.3418,-.565;.9509,1.7742,-.4867;-.1585,2.5122,-.2412;.6552,-2.4785,-.674;1.962,-1.8939,-.7429;2.0516,-.452,-.8363;-.0859,3.5895,-.1646;-2.6591,3.6521,.2216;-4.7406,2.355,.4275;3.0738,-2.8039,-.7185;.4428,-3.8756,-.7777;-1.9002,-3.5539,-.5117;-.8944,-4.4325,-.7145;2.8188,-4.1696,-.8786;1.548,-4.6972,-.9328;3.6601,-4.849,-.9012;1.4118,-5.7645,-1.0429;-1.2557,-6.0531,-.8686;-2.8387,-3.9291,-.4504;4.7408,-2.4351,-.3376;7.4273,-1.9309,-3.0332;1.8998,2.2757,-.6097;3.4764,.3421,-1.4195;6.8141,.925,-.8718;7.659,.4137,-3.0604;5.5093,-.8444,-2.1041;5.0154,2.3397,-1.191;8.0469,-1.0885,-.9194;5.0948,-.1343,.381;6.2353,-3.5633,-1.9576;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,40,37,35,38,39,36,7,2,22,28,30,33,31,34/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,24.3,25.4,26.2,27.2,29.1,33.5</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 5 6</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="249" startLine="249">
                     <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">3.15300514</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.33489070</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.52200981</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.99102243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.32779346</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.49468075</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   997 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-06T08:09:50.824</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2929.105298969</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.7739418"
                        y3="-2.19553975"
                        z3="-0.38464295"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.86536868"
                        y3="-1.51263083"
                        z3="-0.17229098"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.47007495"
                        y3="-1.65448381"
                        z3="-0.49248994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.75761469"
                        y3="-0.16679698"
                        z3="-0.05930599"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.34036996"
                        y3="-0.27378097"
                        z3="-0.38919696"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.50602383"
                        y3="0.48927994"
                        z3="-0.17244698"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.88603456"
                        y3="0.51585494"
                        z3="0.15414898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.44065684"
                        y3="1.89276079"
                        z3="-0.08464499"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.80458257"
                        y3="1.83544979"
                        z3="0.25179097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6335277"
                        y3="2.57379371"
                        z3="0.14004098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.91907889"
                        y3="0.34179496"
                        z3="-0.56502994"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.95088189"
                        y3="1.7742278"
                        z3="-0.48666495"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.15849998"
                        y3="2.51217772"
                        z3="-0.24117797"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.65521493"
                        y3="-2.47850472"
                        z3="-0.67396492"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.96196078"
                        y3="-1.89385679"
                        z3="-0.74290692"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.05155377"
                        y3="-0.45204395"
                        z3="-0.83626291"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.08586399"
                        y3="3.58954259"
                        z3="-0.16461598"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6591417"
                        y3="3.65212058"
                        z3="0.22159698"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.74058346"
                        y3="2.35498473"
                        z3="0.42746695"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.07375765"
                        y3="-2.80389668"
                        z3="-0.71854592"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.44282995"
                        y3="-3.87557256"
                        z3="-0.77768291"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.90018578"
                        y3="-3.5539366"
                        z3="-0.51169994"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8944179"
                        y3="-4.4324875"
                        z3="-0.71453292"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.81877168"
                        y3="-4.16962753"
                        z3="-0.8785729"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.54804382"
                        y3="-4.69718447"
                        z3="-0.9328189"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.66014759"
                        y3="-4.84899345"
                        z3="-0.9012059"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.41178484"
                        y3="-5.76450835"
                        z3="-1.04287688"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.25574286"
                        y3="-6.05313231"
                        z3="-0.8686179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.83867568"
                        y3="-3.92914055"
                        z3="-0.45036995"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.74076846"
                        y3="-2.43514073"
                        z3="-0.33759896"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.42733616"
                        y3="-1.93091578"
                        z3="-3.03322466"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.89975679"
                        y3="2.27571074"
                        z3="-0.60972093"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.4763646"
                        y3="0.34213896"
                        z3="-1.41945984"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.81405323"
                        y3="0.92496589"
                        z3="-0.8717849"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="7.65896713"
                        y3="0.41372395"
                        z3="-3.06036665"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.50934837"
                        y3="-0.8444109"
                        z3="-2.10407776"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="5.01541543"
                        y3="2.33972374"
                        z3="-1.19095587"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="8.04689809"
                        y3="-1.08848488"
                        z3="-0.91939889"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.09476242"
                        y3="-0.13428898"
                        z3="0.38101795"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.23533929"
                        y3="-3.56332359"
                        z3="-1.95762578"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" 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="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a39 a33" order="S"/>
                  <bond atomRefs2="a39 a30" order="S"/>
                  <bond atomRefs2="a40 a30" order="S"/>
               </bondArray>
               <formula concise="C19H7Li6N3S5">
                  <atomArray count="19 7 6 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.19439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.6Li.2S/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;;;;;;;;/rC19H7Li6N3S5/c29-19-9-3-4-10-14-13(9)15-12-8(2-1-7-5-6-26-17(11(7)12)27-18(15)28-19)16(14)31-21-33-22-32(23-33)20-30(10,24(31)33)25(31,32)33/h1-6,28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;36;37;38;39;40;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1,25.1;;;;;;;;/rA:40nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHSS5Li2Li4Li2Li2Li3Li2/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;s20;;s12;s16;;s31s34;s30s31s33s34;s33s34;s31s34;s30s33s34;s30s31;/rC:-1.7739,-2.1955,-.3846;-2.8654,-1.5126,-.1723;-.4701,-1.6545,-.4925;-2.7576,-.1668,-.0593;-.3404,-.2738,-.3892;-1.506,.4893,-.1724;-3.886,.5159,.1541;-1.4407,1.8928,-.0846;-3.8046,1.8354,.2518;-2.6335,2.5738,.14;.9191,.3418,-.565;.9509,1.7742,-.4867;-.1585,2.5122,-.2412;.6552,-2.4785,-.674;1.962,-1.8939,-.7429;2.0516,-.452,-.8363;-.0859,3.5895,-.1646;-2.6591,3.6521,.2216;-4.7406,2.355,.4275;3.0738,-2.8039,-.7185;.4428,-3.8756,-.7777;-1.9002,-3.5539,-.5117;-.8944,-4.4325,-.7145;2.8188,-4.1696,-.8786;1.548,-4.6972,-.9328;3.6601,-4.849,-.9012;1.4118,-5.7645,-1.0429;-1.2557,-6.0531,-.8686;-2.8387,-3.9291,-.4504;4.7408,-2.4351,-.3376;7.4273,-1.9309,-3.0332;1.8998,2.2757,-.6097;3.4764,.3421,-1.4195;6.8141,.925,-.8718;7.659,.4137,-3.0604;5.5093,-.8444,-2.1041;5.0154,2.3397,-1.191;8.0469,-1.0885,-.9194;5.0948,-.1343,.381;6.2353,-3.5633,-1.9576;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,40,37,35,38,39,36,7,2,22,28,30,33,31,34/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,24.3,25.4,26.2,27.2,29.1,33.5</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">1209</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">120</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1209</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">120</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">1624</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">704</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">4970.51</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">1474.19</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3428.25</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.072359</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.069505</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.002853</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2929.1052989694936</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2929.1128783376</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1504704468</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1580498150</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 17-19,26,27,29,32 28,30,31,33,34 35-40</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">240.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-240.000000</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">717.845382 -710.382894 7.462488 -558.670431 564.245473 5.575042 -358.723381 359.477744 0.754364</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">23.7540</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-155.631820</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">50.397862</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">12810.867182 -12942.623497 -131.756315 6321.933567 -6491.035897 -169.102330 1100.233334 -1266.270149 -166.036815 -1632.966201 1627.723071 -5.243129 -2787.478486 2793.611051 6.132566 1202.342093 -1221.094966 -18.752873</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">1-120</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">1-120</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
