<?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">1-3,5-17,22-27</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">4,18-21,28-31,34</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">32-33,35-36</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">37-45</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">pbeh-3c</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-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.12254506"
                        y3="-2.90375767"
                        z3="-1.71285241"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.25817873"
                        y3="-2.10096776"
                        z3="-1.51883183"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8502963"
                        y3="-2.45357002"
                        z3="-1.24961846"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.21492532"
                        y3="-2.43727002"
                        z3="-1.90678178"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.17497144"
                        y3="-0.8465723"
                        z3="-0.893808"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.74748982"
                        y3="-1.20511106"
                        z3="-0.58127553"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90421268"
                        y3="-0.39051196"
                        z3="-0.41273825"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.31034691"
                        y3="-0.030645"
                        z3="-0.66637142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8080026"
                        y3="0.8486075"
                        z3="0.27038747"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.19470162"
                        y3="1.18456227"
                        z3="-0.0052851"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.96802366"
                        y3="1.63212961"
                        z3="0.47281025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.51672654"
                        y3="-0.80370181"
                        z3="-0.05831989"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.55670674"
                        y3="0.45418885"
                        z3="0.62224573"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.53547454"
                        y3="1.24507766"
                        z3="0.77633491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.31162486"
                        y3="-3.24879783"
                        z3="-1.42561894"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.57077022"
                        y3="-2.78969548"
                        z3="-0.8907809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.69522771"
                        y3="-1.57334852"
                        z3="-0.18024608"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.45831605"
                        y3="2.19136105"
                        z3="1.29948935"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.89008247"
                        y3="2.58226921"
                        z3="0.98670389"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.2794602"
                        y3="-0.36780446"
                        z3="-1.01341659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.08011942"
                        y3="1.788274"
                        z3="0.15339148"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.70897409"
                        y3="-3.66046008"
                        z3="-1.07734298"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.19598778"
                        y3="-4.51243419"
                        z3="-2.07646136"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.19745875"
                        y3="-4.17373123"
                        z3="-2.33896743"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.08111288"
                        y3="-4.94655964"
                        z3="-2.51406481"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.57440691"
                        y3="-4.87689275"
                        z3="-1.7441509"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.34782275"
                        y3="-5.3178475"
                        z3="-2.22354205"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.44437171"
                        y3="-5.51015618"
                        z3="-1.87294439"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.27186376"
                        y3="-6.28083949"
                        z3="-2.71269989"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.16292197"
                        y3="-5.91156593"
                        z3="-3.00215486"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.16123934"
                        y3="-4.52988769"
                        z3="-2.6816138"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.30961831"
                        y3="-3.18188734"
                        z3="-0.47016705"/>
                  <atom elementType="S"
                        id="a33"
                        x3="-2.87821097"
                        y3="-2.27484244"
                        z3="2.6218442"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.51177933"
                        y3="0.77624961"
                        z3="1.02289098"/>
                  <atom elementType="S"
                        id="a35"
                        x3="-0.39340456"
                        y3="-5.12803802"
                        z3="1.7405205"/>
                  <atom elementType="S"
                        id="a36"
                        x3="-4.15972833"
                        y3="-5.45597958"
                        z3="0.76884811"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="-2.00017167"
                        y3="-5.55760577"
                        z3="0.05102509"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-2.685591"
                        y3="-4.68354017"
                        z3="2.45793252"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.22513411"
                        y3="-4.97203194"
                        z3="0.76277251"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="-0.82005551"
                        y3="-2.82643788"
                        z3="1.69801231"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="-3.40296241"
                        y3="-0.20531488"
                        z3="1.92264808"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="1.17872517"
                        y3="-5.03778143"
                        z3="0.16132648"/>
                  <atom elementType="Li"
                        id="a43"
                        x3="-3.91484546"
                        y3="-3.18104284"
                        z3="0.70234602"/>
                  <atom elementType="Li"
                        id="a44"
                        x3="3.57392149"
                        y3="-1.17101487"
                        z3="0.54026274"/>
                  <atom elementType="Li"
                        id="a45"
                        x3="5.39441449"
                        y3="-2.6402709"
                        z3="-2.49290032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a33" order="S"/>
                  <bond atomRefs2="a38 a35" order="S"/>
               </bondArray>
               <formula concise="C22H10Li9S4">
                  <atomArray count="22 10 9 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">454.9643999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S.9Li.3S/c23-18-9-8-13-5-6-15-10-14-3-1-2-12-4-7-16-11-17(18)20(13)22(15)21(16)19(12)14;;;;;;;;;;;;/h1-10H;;;;;;;;;;;;/rC22H10Li3S.Li6S3/c23-26(24)16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)25-26;1-8-3-7-4-9(2,5-8)6(7)8/h1-10H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,14,25,24,13,27,26,2,17,9,23,5,1,12,16,22,7,15,6,3,32;37;38;39;40;41;42;43;44;45;33;35;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1;;;;;;;;;;;;/rA:45nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSS3Li2Li3LiLi2LiLiLi2Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;;;s35s36;s33s35s36;s32;s33s35;s33;s35;s33s36;s17s32;s32;/rC:-2.1225,-2.9038,-1.7129;-3.2582,-2.101,-1.5188;-.8503,-2.4536,-1.2496;-4.2149,-2.4373,-1.9068;-3.175,-.8466,-.8938;-.7475,-1.2051,-.5813;-1.9042,-.3905,-.4127;-4.3103,-.0306,-.6664;-1.808,.8486,.2704;-4.1947,1.1846,-.0053;-2.968,1.6321,.4728;.5167,-.8037,-.0583;.5567,.4542,.6222;-.5355,1.2451,.7763;.3116,-3.2488,-1.4256;1.5708,-2.7897,-.8908;1.6952,-1.5733,-.1802;-.4583,2.1914,1.2995;-2.8901,2.5823,.9867;-5.2795,-.3678,-1.0134;-5.0801,1.7883,.1534;2.709,-3.6605,-1.0773;.196,-4.5124,-2.0765;-2.1975,-4.1737,-2.339;-1.0811,-4.9466,-2.5141;2.5744,-4.8769,-1.7442;1.3478,-5.3178,-2.2235;3.4444,-5.5102,-1.8729;1.2719,-6.2808,-2.7127;-1.1629,-5.9116,-3.0022;-3.1612,-4.5299,-2.6816;4.3096,-3.1819,-.4702;-2.8782,-2.2748,2.6218;1.5118,.7762,1.0229;-.3934,-5.128,1.7405;-4.1597,-5.456,.7688;-2.0002,-5.5576,.051;-2.6856,-4.6835,2.4579;5.2251,-4.972,.7628;-.8201,-2.8264,1.698;-3.403,-.2053,1.9226;1.1787,-5.0378,.1613;-3.9148,-3.181,.7023;3.5739,-1.171,.5403;5.3944,-2.6403,-2.4929;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,39,45,44,32;41,42,43,37,40,38,36,33,35/E:(23,24);(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2;3.2,4.2,5.2,6.3,7.3</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">22 10 4 9</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="245" startLine="245">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1130" startLine="1130">
                     <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">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.12254506"
                                 y3="-2.90375767"
                                 z3="-1.71285241"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.25817873"
                                 y3="-2.10096776"
                                 z3="-1.51883183"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.8502963"
                                 y3="-2.45357002"
                                 z3="-1.24961846"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.21492532"
                                 y3="-2.43727002"
                                 z3="-1.90678179"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.17497144"
                                 y3="-0.84657231"
                                 z3="-0.893808"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.74748981"
                                 y3="-1.20511106"
                                 z3="-0.58127553"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.90421268"
                                 y3="-0.39051196"
                                 z3="-0.41273825"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.31034691"
                                 y3="-0.03064499"
                                 z3="-0.66637142"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8080026"
                                 y3="0.8486075"
                                 z3="0.27038747"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.19470162"
                                 y3="1.18456226"
                                 z3="-0.0052851"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.96802366"
                                 y3="1.63212961"
                                 z3="0.47281025"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.51672654"
                                 y3="-0.80370181"
                                 z3="-0.05831989"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.55670673"
                                 y3="0.45418885"
                                 z3="0.62224573"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.53547454"
                                 y3="1.24507766"
                                 z3="0.77633491"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.31162486"
                                 y3="-3.24879783"
                                 z3="-1.42561894"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.57077022"
                                 y3="-2.78969549"
                                 z3="-0.8907809"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.69522771"
                                 y3="-1.57334852"
                                 z3="-0.18024608"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.45831605"
                                 y3="2.19136105"
                                 z3="1.29948935"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.89008247"
                                 y3="2.58226921"
                                 z3="0.98670389"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.2794602"
                                 y3="-0.36780446"
                                 z3="-1.01341659"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.08011943"
                                 y3="1.788274"
                                 z3="0.15339148"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.70897409"
                                 y3="-3.66046009"
                                 z3="-1.07734298"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.19598778"
                                 y3="-4.51243419"
                                 z3="-2.07646136"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.19745875"
                                 y3="-4.17373123"
                                 z3="-2.33896744"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.08111288"
                                 y3="-4.94655964"
                                 z3="-2.51406481"/>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.57440691"
                                 y3="-4.87689274"
                                 z3="-1.7441509"/>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.34782275"
                                 y3="-5.3178475"
                                 z3="-2.22354205"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.44437171"
                                 y3="-5.51015618"
                                 z3="-1.87294439"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.27186375"
                                 y3="-6.28083949"
                                 z3="-2.71269989"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.16292197"
                                 y3="-5.91156593"
                                 z3="-3.00215486"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.16123934"
                                 y3="-4.52988768"
                                 z3="-2.6816138"/>
                           <atom elementType="S"
                                 id="a32"
                                 x3="4.30961831"
                                 y3="-3.18188734"
                                 z3="-0.47016705"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="-2.87821098"
                                 y3="-2.27484244"
                                 z3="2.6218442"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.51177933"
                                 y3="0.77624961"
                                 z3="1.02289099"/>
                           <atom elementType="S"
                                 id="a35"
                                 x3="-0.39340455"
                                 y3="-5.12803802"
                                 z3="1.74052051"/>
                           <atom elementType="S"
                                 id="a36"
                                 x3="-4.15972833"
                                 y3="-5.45597958"
                                 z3="0.76884811"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="-2.00017167"
                                 y3="-5.55760577"
                                 z3="0.05102509"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="-2.685591"
                                 y3="-4.68354017"
                                 z3="2.45793252"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="5.22513411"
                                 y3="-4.97203194"
                                 z3="0.76277251"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="-0.82005551"
                                 y3="-2.82643788"
                                 z3="1.69801231"/>
                           <atom elementType="Li"
                                 id="a41"
                                 x3="-3.40296242"
                                 y3="-0.20531488"
                                 z3="1.92264808"/>
                           <atom elementType="Li"
                                 id="a42"
                                 x3="1.17872517"
                                 y3="-5.03778143"
                                 z3="0.16132648"/>
                           <atom elementType="Li"
                                 id="a43"
                                 x3="-3.91484546"
                                 y3="-3.18104284"
                                 z3="0.70234602"/>
                           <atom elementType="Li"
                                 id="a44"
                                 x3="3.5739215"
                                 y3="-1.17101487"
                                 z3="0.54026274"/>
                           <atom elementType="Li"
                                 id="a45"
                                 x3="5.39441449"
                                 y3="-2.6402709"
                                 z3="-2.49290032"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a38 a33" order="S"/>
                           <bond atomRefs2="a38 a35" order="S"/>
                        </bondArray>
                        <formula concise="C22H10Li9S4">
                           <atomArray count="22 10 9 4" elementType="C H Li S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">454.9643999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H10S.9Li.3S/c23-18-9-8-13-5-6-15-10-14-3-1-2-12-4-7-16-11-17(18)20(13)22(15)21(16)19(12)14;;;;;;;;;;;;/h1-10H;;;;;;;;;;;;/rC22H10Li3S.Li6S3/c23-26(24)16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)25-26;1-8-3-7-4-9(2,5-8)6(7)8/h1-10H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,14,25,24,13,27,26,2,17,9,23,5,1,12,16,22,7,15,6,3,32;37;38;39;40;41;42;43;44;45;33;35;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1;;;;;;;;;;;;/rA:45nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSS3Li2Li3LiLi2LiLiLi2Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;;;s35s36;s33s35s36;s32;s33s35;s33;s35;s33s36;s17s32;s32;/rC:-2.1225,-2.9038,-1.7129;-3.2582,-2.101,-1.5188;-.8503,-2.4536,-1.2496;-4.2149,-2.4373,-1.9068;-3.175,-.8466,-.8938;-.7475,-1.2051,-.5813;-1.9042,-.3905,-.4127;-4.3103,-.0306,-.6664;-1.808,.8486,.2704;-4.1947,1.1846,-.0053;-2.968,1.6321,.4728;.5167,-.8037,-.0583;.5567,.4542,.6222;-.5355,1.2451,.7763;.3116,-3.2488,-1.4256;1.5708,-2.7897,-.8908;1.6952,-1.5733,-.1802;-.4583,2.1914,1.2995;-2.8901,2.5823,.9867;-5.2795,-.3678,-1.0134;-5.0801,1.7883,.1534;2.709,-3.6605,-1.0773;.196,-4.5124,-2.0765;-2.1975,-4.1737,-2.339;-1.0811,-4.9466,-2.5141;2.5744,-4.8769,-1.7442;1.3478,-5.3178,-2.2235;3.4444,-5.5102,-1.8729;1.2719,-6.2808,-2.7127;-1.1629,-5.9116,-3.0022;-3.1612,-4.5299,-2.6816;4.3096,-3.1819,-.4702;-2.8782,-2.2748,2.6218;1.5118,.7762,1.0229;-.3934,-5.128,1.7405;-4.1597,-5.456,.7688;-2.0002,-5.5576,.051;-2.6856,-4.6835,2.4579;5.2251,-4.972,.7628;-.8201,-2.8264,1.698;-3.403,-.2053,1.9226;1.1787,-5.0378,.1613;-3.9148,-3.181,.7023;3.5739,-1.171,.5403;5.3944,-2.6403,-2.4929;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,39,45,44,32;41,42,43,37,40,38,36,33,35/E:(23,24);(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2;3.2,4.2,5.2,6.3,7.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.26318162</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.99154753</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.21716760</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.33309570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.93110590</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.27827741</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   919 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.26318162</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.99154753</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.21716760</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.33309570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.93110590</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.27827741</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-06T11:19:30.843</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="6075">0.0043409189 -0.0739137212 0.0015262012 0.0674524452 0.0658628947 0.1161969293 -0.0127563773 0.0410747548 0.0562438621 -0.0167397858 0.0266275955 0.0008515555 -0.0160473718 -0.0436916498 -0.0072607460 0.0126577125 -0.0302237402 0.0123331681 -0.0202413661 0.0106867367 -0.0171235253 -0.0109647091 -0.0113272494 0.0010093309 -0.0033661487 0.0126586943 -0.0339904319 -0.0207326631 0.0051143472 0.0139111654 -0.0133199857 0.0102161595 0.0019480376 -0.0192598779 -0.1341865939 -0.0024998035 0.0215665270 0.0170322645 0.0123294564 0.0021928686 0.0325978353 0.0197887010 -0.1061845136 0.0398720285 0.0002810079 -0.0198192834 -0.0043229712 0.0085586716 -0.0008432832 -0.0009728716 -0.0281605690 0.0584686161 -0.0046894476 -0.0034112385 0.0813066960 -0.0255511685 -0.0024294036 -0.0058833544 0.0522158245 0.0253075750 0.0368291322 0.0819227503 0.2756358108 -0.0038363427 -0.0351188302 -0.0421892165 -0.0444378461 0.0425468252 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                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
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                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
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                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
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               </bondArray>
               <formula concise="C22H10Li9S4">
                  <atomArray count="22 10 9 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">454.9643999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S.9Li.3S/c23-18-9-8-13-5-6-15-10-14-3-1-2-12-4-7-16-11-17(18)20(13)22(15)21(16)19(12)14;;;;;;;;;;;;/h1-10H;;;;;;;;;;;;/rC22H10Li3S.Li6S3/c23-26(24)16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)25-26;1-8-3-7-4-9(2,5-8)6(7)8/h1-10H;">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
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                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">503</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">117</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">503</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">117</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">1540</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">678</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">4608.70</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">1428.20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3695.64</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.052388</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.048696</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.003692</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2501.7009330822848</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2501.7091936005</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.3304641355</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.3387246537</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">1-3,5-17,22-27 4,18-21,28-31,34 32,33,35,36 37-45</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.79897635</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">233.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-233.000000</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">-310.611299 332.851075 22.239775 -1148.947674 1152.378694 3.431020 -64.838636 59.416882 -5.421755</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">58.8333</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-133.024047</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">359.460333</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">6367.654764 -6413.571597 -45.916833 9777.979009 -9968.485586 -190.506577 1768.822179 -1931.470910 -162.648730 489.896945 -674.841644 -184.944699 -784.471494 784.259908 -0.211585 728.848692 -674.248092 54.600600</array>
               </module>
               <module cmlx:templateRef="energy" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrgfe"
                             units="nonsi:hartree">0.203820207374</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.299261067658</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.84876</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.300205649562</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2501.497112874626</scalar>
                  </list>
               </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">1-117</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">1-116</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
