<?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">1-3,5-7,9-18</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">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">4,8,19-24</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">25-26</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">27-28</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="4">c h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90539678"
                        y3="-2.6890127"
                        z3="0.40284195"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.04726065"
                        y3="-1.98856577"
                        z3="0.22965397"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.62523193"
                        y3="-2.05756877"
                        z3="0.34729196"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.01033655"
                        y3="-2.48474772"
                        z3="0.25778197"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.99953466"
                        y3="-0.57857393"
                        z3="0.002404"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.52512494"
                        y3="-0.65605593"
                        z3="0.14864298"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7386578"
                        y3="0.07233899"
                        z3="-0.016178"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.93995878"
                        y3="-3.75909157"
                        z3="0.57295494"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.16330053"
                        y3="0.16710698"
                        z3="-0.20155798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68222081"
                        y3="1.46936883"
                        z3="-0.22079997"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.09240054"
                        y3="1.53551183"
                        z3="-0.41589395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.86896867"
                        y3="2.18381375"
                        z3="-0.42118195"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.75153791"
                        y3="-0.005212"
                        z3="0.08124399"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.76109591"
                        y3="1.46028183"
                        z3="0.09463999"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.42338195"
                        y3="2.11556776"
                        z3="-0.12783699"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.54049894"
                        y3="-2.80775568"
                        z3="0.47252195"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7615828"
                        y3="-2.20816475"
                        z3="0.27923897"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.89529579"
                        y3="-0.8395029"
                        z3="0.000873"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48066995"
                        y3="-3.87055556"
                        z3="0.67541292"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6564337"
                        y3="-2.81701568"
                        z3="0.32178596"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.41495195"
                        y3="3.19937664"
                        z3="-0.14288798"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.82300768"
                        y3="3.25636463"
                        z3="-0.57213294"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.12279942"
                        y3="-0.33489296"
                        z3="-0.19219698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.00114243"
                        y3="2.10177476"
                        z3="-0.57302594"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.11011776"
                        y3="2.47516072"
                        z3="0.55827594"/>
                  <atom elementType="S"
                        id="a26"
                        x3="3.48353361"
                        y3="-0.34568796"
                        z3="-0.58588193"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="4.06854254"
                        y3="1.34168885"
                        z3="0.8519369"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="4.19917752"
                        y3="-2.13735776"
                        z3="-1.91634378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S2">
                  <atomArray count="16 8 2 2" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.1831999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S2.2Li/c17-12-7-6-10-5-4-9-2-1-3-11-8-13(18)16(12)15(10)14(9)11;;/h1-8H;;/q-1;;+1/rC16H8Li2S2/c17-20-13-7-6-10-5-4-9-2-1-3-11-8-12(19-18-20)16(13)15(10)14(9)11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,25;28;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18-1;;/rA:28nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSS3Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s25s26;s26;/rC:-1.9054,-2.689,.4028;-3.0473,-1.9886,.2297;-.6252,-2.0576,.3473;-4.0103,-2.4847,.2578;-2.9995,-.5786,.0024;-.5251,-.6561,.1486;-1.7387,.0723,-.0162;-1.94,-3.7591,.573;-4.1633,.1671,-.2016;-1.6822,1.4694,-.2208;-4.0924,1.5355,-.4159;-2.869,2.1838,-.4212;.7515,-.0052,.0812;.7611,1.4603,.0946;-.4234,2.1156,-.1278;.5405,-2.8078,.4725;1.7616,-2.2082,.2792;1.8953,-.8395,.0009;.4807,-3.8706,.6754;2.6564,-2.817,.3218;-.415,3.1994,-.1429;-2.823,3.2564,-.5721;-5.1228,-.3349,-.1922;-5.0011,2.1018,-.573;2.1101,2.4752,.5583;3.4835,-.3457,-.5859;4.0685,1.3417,.8519;4.1992,-2.1374,-1.9163;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,14,18,7,6,13,28,27,25,26/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.3</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="4">c h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">16 8 2 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[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="235" startLine="235">
                     <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">-0.00082726</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00027891</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00028833</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.16025840</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02638651</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00862619</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   904 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-05-25T09:36:48.181</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1426.083479102</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90539679"
                        y3="-2.68901269"
                        z3="0.40284196"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.04726065"
                        y3="-1.98856577"
                        z3="0.22965398"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.62523193"
                        y3="-2.05756877"
                        z3="0.34729196"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.01033655"
                        y3="-2.48474772"
                        z3="0.25778197"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.99953466"
                        y3="-0.57857393"
                        z3="0.002404"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.52512494"
                        y3="-0.65605593"
                        z3="0.14864298"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7386578"
                        y3="0.07233899"
                        z3="-0.016178"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.93995878"
                        y3="-3.75909157"
                        z3="0.57295493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.16330053"
                        y3="0.16710698"
                        z3="-0.20155798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68222081"
                        y3="1.46936883"
                        z3="-0.22079998"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.09240054"
                        y3="1.53551183"
                        z3="-0.41589395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.86896868"
                        y3="2.18381375"
                        z3="-0.42118195"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.75153792"
                        y3="-0.005212"
                        z3="0.08124399"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.76109591"
                        y3="1.46028183"
                        z3="0.09463999"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.42338195"
                        y3="2.11556776"
                        z3="-0.12783699"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.54049894"
                        y3="-2.80775568"
                        z3="0.47252195"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7615828"
                        y3="-2.20816475"
                        z3="0.27923897"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.89529579"
                        y3="-0.8395029"
                        z3="0.000873"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48066995"
                        y3="-3.87055556"
                        z3="0.67541293"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6564337"
                        y3="-2.81701568"
                        z3="0.32178596"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.41495195"
                        y3="3.19937664"
                        z3="-0.14288798"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.82300768"
                        y3="3.25636463"
                        z3="-0.57213294"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.12279942"
                        y3="-0.33489296"
                        z3="-0.19219698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.00114244"
                        y3="2.10177476"
                        z3="-0.57302593"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.11011776"
                        y3="2.47516072"
                        z3="0.55827594"/>
                  <atom elementType="S"
                        id="a26"
                        x3="3.4835336"
                        y3="-0.34568796"
                        z3="-0.58588194"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="4.06854254"
                        y3="1.34168885"
                        z3="0.8519369"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="4.19917752"
                        y3="-2.13735776"
                        z3="-1.91634378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S2">
                  <atomArray count="16 8 2 2" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.1831999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S2.2Li/c17-12-7-6-10-5-4-9-2-1-3-11-8-13(18)16(12)15(10)14(9)11;;/h1-8H;;/q-1;;+1/rC16H8Li2S2/c17-20-13-7-6-10-5-4-9-2-1-3-11-8-12(19-18-20)16(13)15(10)14(9)11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,25;28;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18-1;;/rA:28nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSS3Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s25s26;s26;/rC:-1.9054,-2.689,.4028;-3.0473,-1.9886,.2297;-.6252,-2.0576,.3473;-4.0103,-2.4847,.2578;-2.9995,-.5786,.0024;-.5251,-.6561,.1486;-1.7387,.0723,-.0162;-1.94,-3.7591,.573;-4.1633,.1671,-.2016;-1.6822,1.4694,-.2208;-4.0924,1.5355,-.4159;-2.869,2.1838,-.4212;.7515,-.0052,.0812;.7611,1.4603,.0946;-.4234,2.1156,-.1278;.5405,-2.8078,.4725;1.7616,-2.2082,.2792;1.8953,-.8395,.0009;.4807,-3.8706,.6754;2.6564,-2.817,.3218;-.415,3.1994,-.1429;-2.823,3.2564,-.5721;-5.1228,-.3349,-.1922;-5.0011,2.1018,-.573;2.1101,2.4752,.5583;3.4835,-.3457,-.5859;4.0685,1.3417,.8519;4.1992,-2.1374,-1.9163;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,14,18,7,6,13,28,27,25,26/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.3</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">790</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">71</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">790</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">71</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">1162</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">499</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">4799.17</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">993.74</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2115.23</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.048587</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.046856</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001731</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1426.0834791024179</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1426.0879722036</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1086161518</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1131092529</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="4">2.00 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="4">1-3,5-7,9-18 4,8,19-24 25,26 27,28</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">142.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-142.000000</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">-22.756693 27.959027 5.202334 -3.746884 -1.357546 -5.104430 1.224919 -3.155990 -1.931071</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">19.1642</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-68.080412</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">74.663815</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">3316.891887 -3349.374619 -32.482731 1646.558042 -1731.521290 -84.963249 114.724924 -201.520180 -86.795256 -21.892011 -2.927384 -24.819394 -11.062273 -2.182316 -13.244590 -24.267962 35.018390 10.750428</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">1-71</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">1-71</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
