<?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-mSVP</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-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">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-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">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-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">35-42</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="5">c n h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-mSVP def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">4s2p1d 4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.79474335"
                        y3="-1.80202043"
                        z3="-1.55231593"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.82294508"
                        y3="-0.9980832"
                        z3="-1.83074652"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.31173183"
                        y3="-1.41882889"
                        z3="-0.77798979"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.80587225"
                        y3="0.26562654"
                        z3="-1.34605132"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.34266212"
                        y3="-0.10324321"
                        z3="-0.28481473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.73803061"
                        y3="0.75960694"
                        z3="-0.56719294"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.87850013"
                        y3="1.00881103"
                        z3="-1.66368131"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.78055896"
                        y3="2.0906097"
                        z3="-0.07530716"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.90845622"
                        y3="2.28125318"
                        z3="-1.19973404"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.93792272"
                        y3="2.85570984"
                        z3="-0.43502022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4360722"
                        y3="0.3438444"
                        z3="0.50159329"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.36537443"
                        y3="1.66291319"
                        z3="0.98443783"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.28804239"
                        y3="2.51561279"
                        z3="0.70501873"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.38277461"
                        y3="-2.33956189"
                        z3="-0.51493786"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.53240084"
                        y3="-1.88709951"
                        z3="0.19953099"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5054174"
                        y3="-0.58927209"
                        z3="0.78861875"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2978367"
                        y3="3.52441035"
                        z3="1.10084342"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.04366376"
                        y3="3.88041626"
                        z3="-0.10314287"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7865435"
                        y3="2.85484254"
                        z3="-1.47712209"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.65938081"
                        y3="-2.7887405"
                        z3="0.26042699"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.25349942"
                        y3="-3.67815817"
                        z3="-1.01139868"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-0.81500981"
                        y3="-3.05901842"
                        z3="-2.05190058"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.17831693"
                        y3="-4.01594066"
                        z3="-1.82677795"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.44291609"
                        y3="-4.1428174"
                        z3="-0.09040131"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.29711035"
                        y3="-4.60963048"
                        z3="-0.68027389"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.25449224"
                        y3="-4.84414171"
                        z3="0.08955542"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.16212557"
                        y3="-5.66520994"
                        z3="-0.87641567"/>
                  <atom elementType="S"
                        id="a28"
                        x3="0.04602991"
                        y3="-5.50165138"
                        z3="-2.72826771"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.58322681"
                        y3="-3.32349671"
                        z3="-2.64907263"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.3817661"
                        y3="-2.22160243"
                        z3="0.14845554"/>
                  <atom elementType="S"
                        id="a31"
                        x3="3.53534707"
                        y3="-2.63901932"
                        z3="-3.83847379"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.19566578"
                        y3="2.05087038"
                        z3="1.56068508"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.6854717"
                        y3="-0.08728132"
                        z3="2.04093949"/>
                  <atom elementType="S"
                        id="a34"
                        x3="4.0093515"
                        y3="0.89583029"
                        z3="-2.38362198"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="2.64822627"
                        y3="-0.97694714"
                        z3="-2.34742683"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="4.69777939"
                        y3="-0.6340565"
                        z3="-3.93011062"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="2.0746723"
                        y3="-4.28325258"
                        z3="-3.19468278"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="1.46836519"
                        y3="-0.39666243"
                        z3="2.73065238"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="4.68893882"
                        y3="-2.21594155"
                        z3="2.35001822"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="4.71908973"
                        y3="-3.11751173"
                        z3="-1.92864359"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="4.53534988"
                        y3="0.05743019"
                        z3="-0.3126646"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="-3.60576559"
                        y3="-0.5351316"
                        z3="-2.7120126"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" 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="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a37 a28" order="S"/>
                  <bond atomRefs2="a38 a11" order="S"/>
                  <bond atomRefs2="a38 a16" order="S"/>
                  <bond atomRefs2="a41 a33" order="S"/>
                  <bond atomRefs2="a41 a30" order="S"/>
               </bondArray>
               <formula concise="C19H7Li8N3S5">
                  <atomArray count="19 7 8 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.0763999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.8Li.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;;;;;;;;;;/q-3;;;;;;;+1;+2;;/rC19H7Li8N3S5/c1-2-9-13-11-8(1)16-28-15-12(11)14-10-7(4-6-29-17(10)30(15)20-29)3-5-18(14)19(13)26(18)34(19)24-33(9)25-35(21-31-16)22-32(23-35)27(33)34/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;38;39;40;41;37;42;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25-1;;;;;;;;;;/rA:42nC3NC3C3C3C3NC3C3C3CC3C3C3C3CHHHC3C3NC3C3C3HHSHSSHSS3Li2Li2Li2Li3Li2Li2Li3Li2/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;s31s34;s28s31;s11s16s33;s30s33;s30s31;s30s33s34;s2s7;/rC:-.7947,-1.802,-1.5523;-1.8229,-.9981,-1.8307;.3117,-1.4188,-.778;-1.8059,.2656,-1.3461;.3427,-.1032,-.2848;-.738,.7596,-.5672;-2.8785,1.0088,-1.6637;-.7806,2.0906,-.0753;-2.9085,2.2813,-1.1997;-1.9379,2.8557,-.435;1.4361,.3438,.5016;1.3654,1.6629,.9844;.288,2.5156,.705;1.3828,-2.3396,-.5149;2.5324,-1.8871,.1995;2.5054,-.5893,.7886;.2978,3.5244,1.1008;-2.0437,3.8804,-.1031;-3.7865,2.8548,-1.4771;3.6594,-2.7887,.2604;1.2535,-3.6782,-1.0114;-.815,-3.059,-2.0519;.1783,-4.0159,-1.8268;3.4429,-4.1428,-.0904;2.2971,-4.6096,-.6803;4.2545,-4.8441,.0896;2.1621,-5.6652,-.8764;.046,-5.5017,-2.7283;-1.5832,-3.3235,-2.6491;5.3818,-2.2216,.1485;3.5353,-2.639,-3.8385;2.1957,2.0509,1.5607;3.6855,-.0873,2.0409;4.0094,.8958,-2.3836;2.6482,-.9769,-2.3474;4.6978,-.6341,-3.9301;2.0747,-4.2833,-3.1947;1.4684,-.3967,2.7307;4.6889,-2.2159,2.35;4.7191,-3.1175,-1.9286;4.5353,.0574,-.3127;-3.6058,-.5351,-2.712;/R:/0/N:25,24,13,10,12,9,8,21,20,6,14,3,15,5,1,23,4,11,16,42,37,35,36,39,40,38,41,22,7,2,28,34,30,33,31/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2,24.2,25.2,26.3,27.3,32.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 5 8</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">25 25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">15 15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-mSVP def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[4s2p1d|8s4p1d] [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="244" startLine="244">
                     <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="1126" startLine="1126">
                     <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="-0.79474335"
                                 y3="-1.80202042"
                                 z3="-1.55231593"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.82294508"
                                 y3="-0.9980832"
                                 z3="-1.83074652"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.31173183"
                                 y3="-1.4188289"
                                 z3="-0.77798979"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.80587225"
                                 y3="0.26562654"
                                 z3="-1.34605133"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.34266212"
                                 y3="-0.10324321"
                                 z3="-0.28481472"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.73803061"
                                 y3="0.75960693"
                                 z3="-0.56719294"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.87850013"
                                 y3="1.00881103"
                                 z3="-1.66368131"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.78055896"
                                 y3="2.0906097"
                                 z3="-0.07530716"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.90845622"
                                 y3="2.28125318"
                                 z3="-1.19973404"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.93792272"
                                 y3="2.85570984"
                                 z3="-0.43502022"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.4360722"
                                 y3="0.3438444"
                                 z3="0.50159329"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.36537444"
                                 y3="1.66291319"
                                 z3="0.98443783"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.2880424"
                                 y3="2.51561279"
                                 z3="0.70501873"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.38277461"
                                 y3="-2.33956189"
                                 z3="-0.51493786"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.53240084"
                                 y3="-1.88709951"
                                 z3="0.19953099"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.5054174"
                                 y3="-0.58927209"
                                 z3="0.78861876"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.2978367"
                                 y3="3.52441035"
                                 z3="1.10084342"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.04366376"
                                 y3="3.88041626"
                                 z3="-0.10314287"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7865435"
                                 y3="2.85484255"
                                 z3="-1.47712209"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.6593808"
                                 y3="-2.7887405"
                                 z3="0.26042699"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.25349942"
                                 y3="-3.67815817"
                                 z3="-1.01139868"/>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-0.81500981"
                                 y3="-3.05901842"
                                 z3="-2.05190058"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.17831693"
                                 y3="-4.01594066"
                                 z3="-1.82677795"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.44291609"
                                 y3="-4.1428174"
                                 z3="-0.09040131"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.29711036"
                                 y3="-4.60963048"
                                 z3="-0.68027389"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.25449224"
                                 y3="-4.84414171"
                                 z3="0.08955542"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.16212557"
                                 y3="-5.66520993"
                                 z3="-0.87641567"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="0.04602992"
                                 y3="-5.50165138"
                                 z3="-2.72826771"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.58322681"
                                 y3="-3.32349671"
                                 z3="-2.64907264"/>
                           <atom elementType="S"
                                 id="a30"
                                 x3="5.3817661"
                                 y3="-2.22160243"
                                 z3="0.14845554"/>
                           <atom elementType="S"
                                 id="a31"
                                 x3="3.53534708"
                                 y3="-2.63901931"
                                 z3="-3.83847379"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.19566578"
                                 y3="2.05087038"
                                 z3="1.56068508"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="3.6854717"
                                 y3="-0.08728132"
                                 z3="2.04093949"/>
                           <atom elementType="S"
                                 id="a34"
                                 x3="4.0093515"
                                 y3="0.89583029"
                                 z3="-2.38362198"/>
                           <atom elementType="Li"
                                 id="a35"
                                 x3="2.64822627"
                                 y3="-0.97694715"
                                 z3="-2.34742683"/>
                           <atom elementType="Li"
                                 id="a36"
                                 x3="4.69777939"
                                 y3="-0.6340565"
                                 z3="-3.93011061"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="2.0746723"
                                 y3="-4.28325258"
                                 z3="-3.19468278"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="1.46836519"
                                 y3="-0.39666243"
                                 z3="2.73065238"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="4.68893882"
                                 y3="-2.21594155"
                                 z3="2.35001822"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="4.71908973"
                                 y3="-3.11751173"
                                 z3="-1.92864359"/>
                           <atom elementType="Li"
                                 id="a41"
                                 x3="4.53534988"
                                 y3="0.05743019"
                                 z3="-0.3126646"/>
                           <atom elementType="Li"
                                 id="a42"
                                 x3="-3.60576559"
                                 y3="-0.5351316"
                                 z3="-2.7120126"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a30" 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="a30 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a40" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a41" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a37 a28" order="S"/>
                           <bond atomRefs2="a38 a11" order="S"/>
                           <bond atomRefs2="a38 a16" order="S"/>
                           <bond atomRefs2="a41 a33" order="S"/>
                           <bond atomRefs2="a41 a30" order="S"/>
                        </bondArray>
                        <formula concise="C19H7Li8N3S5">
                           <atomArray count="19 7 8 3 5" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.0763999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H7N3S3.8Li.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;;;;;;;;;;/q-3;;;;;;;+1;+2;;/rC19H7Li8N3S5/c1-2-9-13-11-8(1)16-28-15-12(11)14-10-7(4-6-29-17(10)30(15)20-29)3-5-18(14)19(13)26(18)34(19)24-33(9)25-35(21-31-16)22-32(23-35)27(33)34/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;38;39;40;41;37;42;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25-1;;;;;;;;;;/rA:42nC3NC3C3C3C3NC3C3C3CC3C3C3C3CHHHC3C3NC3C3C3HHSHSSHSS3Li2Li2Li2Li3Li2Li2Li3Li2/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;s31s34;s28s31;s11s16s33;s30s33;s30s31;s30s33s34;s2s7;/rC:-.7947,-1.802,-1.5523;-1.8229,-.9981,-1.8307;.3117,-1.4188,-.778;-1.8059,.2656,-1.3461;.3427,-.1032,-.2848;-.738,.7596,-.5672;-2.8785,1.0088,-1.6637;-.7806,2.0906,-.0753;-2.9085,2.2813,-1.1997;-1.9379,2.8557,-.435;1.4361,.3438,.5016;1.3654,1.6629,.9844;.288,2.5156,.705;1.3828,-2.3396,-.5149;2.5324,-1.8871,.1995;2.5054,-.5893,.7886;.2978,3.5244,1.1008;-2.0437,3.8804,-.1031;-3.7865,2.8548,-1.4771;3.6594,-2.7887,.2604;1.2535,-3.6782,-1.0114;-.815,-3.059,-2.0519;.1783,-4.0159,-1.8268;3.4429,-4.1428,-.0904;2.2971,-4.6096,-.6803;4.2545,-4.8441,.0896;2.1621,-5.6652,-.8764;.046,-5.5017,-2.7283;-1.5832,-3.3235,-2.6491;5.3818,-2.2216,.1485;3.5353,-2.639,-3.8385;2.1957,2.0509,1.5607;3.6855,-.0873,2.0409;4.0094,.8958,-2.3836;2.6482,-.9769,-2.3474;4.6978,-.6341,-3.9301;2.0747,-4.2833,-3.1947;1.4684,-.3967,2.7307;4.6889,-2.2159,2.35;4.7191,-3.1175,-1.9286;4.5353,.0574,-.3127;-3.6058,-.5351,-2.712;/R:/0/N:25,24,13,10,12,9,8,21,20,6,14,3,15,5,1,23,4,11,16,42,37,35,36,39,40,38,41,22,7,2,28,34,30,33,31/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2,24.2,25.2,26.3,27.3,32.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.87471328</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.33725930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.70469151</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.80593423</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.30167942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.68173870</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   890 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">2.87471328</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.33725930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.70469151</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.80593423</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.30167942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.68173870</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">2026-02-05T09:51:43.519</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="5292">0.0825271667 0.0028978377 0.0847078385 0.0408177483 -0.0913780427 -0.0228118195 -0.0331418826 0.0669352146 0.0652222309 -0.0008476737 -0.0792748757 0.0586032648 -0.0058984851 -0.0353222844 0.0056964098 0.0255902419 -0.0031914845 0.0081182665 0.0466187638 0.0091801971 -0.0095667220 -0.0355510562 -0.0052879988 0.0660238238 0.0823518373 0.0193963455 -0.0126096367 -0.0166672567 0.0192731999 -0.0067662011 0.0275957676 0.0273824425 0.0123213922 0.0093056343 -0.0097667819 0.0200473115 0.0255510726 0.0629154477 -0.0275444268 -0.0325562603 -0.0179665462 -0.1604949722 -0.0091563403 -0.0008660275 -0.0074610394 -0.0030795678 0.0057649035 -0.0162672547 0.0115182017 0.0145876254 -0.0010072002 0.0461779120 -0.0270988181 -0.0015943111 0.0073282782 -0.0082182051 -0.0167107867 0.0163991252 0.0588405524 0.0625115724 0.0231825366 0.0844967717 0.1129512627 0.0515783736 0.1128670614 -0.1517753963 -0.0333310847 -0.0752130636 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                        y3="-0.08728132"
                        z3="2.04093949"/>
                  <atom elementType="S"
                        id="a34"
                        x3="4.0093515"
                        y3="0.89583029"
                        z3="-2.38362198"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="2.64822627"
                        y3="-0.97694715"
                        z3="-2.34742683"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="4.69777939"
                        y3="-0.6340565"
                        z3="-3.93011061"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="2.0746723"
                        y3="-4.28325258"
                        z3="-3.19468278"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="1.46836519"
                        y3="-0.39666243"
                        z3="2.73065238"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="4.68893882"
                        y3="-2.21594155"
                        z3="2.35001822"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="4.71908973"
                        y3="-3.11751173"
                        z3="-1.92864359"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="4.53534988"
                        y3="0.05743019"
                        z3="-0.3126646"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="-3.60576559"
                        y3="-0.5351316"
                        z3="-2.7120126"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" 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="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a37 a28" order="S"/>
                  <bond atomRefs2="a38 a11" order="S"/>
                  <bond atomRefs2="a38 a16" order="S"/>
                  <bond atomRefs2="a41 a33" order="S"/>
                  <bond atomRefs2="a41 a30" order="S"/>
               </bondArray>
               <formula concise="C19H7Li8N3S5">
                  <atomArray count="19 7 8 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.0763999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.8Li.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;;;;;;;;;;/q-3;;;;;;;+1;+2;;/rC19H7Li8N3S5/c1-2-9-13-11-8(1)16-28-15-12(11)14-10-7(4-6-29-17(10)30(15)20-29)3-5-18(14)19(13)26(18)34(19)24-33(9)25-35(21-31-16)22-32(23-35)27(33)34/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;38;39;40;41;37;42;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25-1;;;;;;;;;;/rA:42nC3NC3C3C3C3NC3C3C3CC3C3C3C3CHHHC3C3NC3C3C3HHSHSSHSS3Li2Li2Li2Li3Li2Li2Li3Li2/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;s31s34;s28s31;s11s16s33;s30s33;s30s31;s30s33s34;s2s7;/rC:-.7947,-1.802,-1.5523;-1.8229,-.9981,-1.8307;.3117,-1.4188,-.778;-1.8059,.2656,-1.3461;.3427,-.1032,-.2848;-.738,.7596,-.5672;-2.8785,1.0088,-1.6637;-.7806,2.0906,-.0753;-2.9085,2.2813,-1.1997;-1.9379,2.8557,-.435;1.4361,.3438,.5016;1.3654,1.6629,.9844;.288,2.5156,.705;1.3828,-2.3396,-.5149;2.5324,-1.8871,.1995;2.5054,-.5893,.7886;.2978,3.5244,1.1008;-2.0437,3.8804,-.1031;-3.7865,2.8548,-1.4771;3.6594,-2.7887,.2604;1.2535,-3.6782,-1.0114;-.815,-3.059,-2.0519;.1783,-4.0159,-1.8268;3.4429,-4.1428,-.0904;2.2971,-4.6096,-.6803;4.2545,-4.8441,.0896;2.1621,-5.6652,-.8764;.046,-5.5017,-2.7283;-1.5832,-3.3235,-2.6491;5.3818,-2.2216,.1485;3.5353,-2.639,-3.8385;2.1957,2.0509,1.5607;3.6855,-.0873,2.0409;4.0094,.8958,-2.3836;2.6482,-.9769,-2.3474;4.6978,-.6341,-3.9301;2.0747,-4.2833,-3.1947;1.4684,-.3967,2.7307;4.6889,-2.2159,2.35;4.7191,-3.1175,-1.9286;4.5353,.0574,-.3127;-3.6058,-.5351,-2.712;/R:/0/N:25,24,13,10,12,9,8,21,20,6,14,3,15,5,1,23,4,11,16,42,37,35,36,39,40,38,41,22,7,2,28,34,30,33,31/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2,24.2,25.2,26.3,27.3,32.3</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">506</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">124</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">506</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">124</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">1435</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">655</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">4845.39</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">1411.10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3584.41</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.948816</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.047500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.996316</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2940.0964677841566</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2940.1049964984</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2308847503</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2394134645</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 35-42</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.79229314</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">246.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-247.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">690.259822 -698.112235 -7.852414 -566.213137 567.773655 1.560518 -413.707720 421.484079 7.776360</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">28.3684</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-189.866162</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">128.626108</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">7220.517366 -7397.737840 -177.220475 6022.802915 -6247.051928 -224.249013 3039.231069 -3207.360067 -168.128998 -2852.224817 2839.968624 -12.256193 -539.950529 599.348024 59.397495 2072.469258 -2102.953944 -30.484687</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">0.17092742784599999</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.264277258028</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.83036</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.265221839932</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2939.925540356154</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">1-124</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">1-123</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
