<?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">Memory allocated for RI-J   689 MByte</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">1-4,9-10,12,14-17,19,21-22,24,26,30-31,33,35-38,40,42-43,45,47,51-52,54,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</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">5-8,93-96,189-192,197-200,252,258-260,267</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</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">11,13,18,20,23,25,27-29,32,34,39,41,44,46,48-50,53,55,60,62,65,67,69-71,74,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">255,266</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">b-p</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m3</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 n h o</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">5s3p2d1f 5s3p2d1f 3s1p 5s3p2d1f</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
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                        z3="-2.14910964"/>
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                        z3="3.5094005"/>
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                        z3="1.64904118"/>
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                        x3="-3.67840527"
                        y3="1.01524885"
                        z3="-3.68179469"/>
                  <atom elementType="N"
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                        x3="-2.29409062"
                        y3="-3.31051495"
                        z3="-3.40544309"/>
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                        id="a6"
                        x3="-3.88252782"
                        y3="-3.76436372"
                        z3="2.6612616"/>
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                        x3="-6.75862253"
                        y3="0.60000961"
                        z3="2.57958598"/>
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                        x3="-4.75990264"
                        y3="1.47483009"
                        z3="-3.14624866"/>
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                        z3="1.88836102"/>
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               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="99" startLine="99">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">c n h o</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">141 21 115 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">46 46 8 46</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">31 31 6 31</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s3p2d1f|11s6p2d1f]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="2027" startLine="2027">
                     <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">Memory allocated for RDGRAD: 1121 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.02399471"
                                 y3="-3.44179689"
                                 z3="-2.14921368"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.13892341"
                                 y3="-2.82441845"
                                 z3="3.50934869"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-6.12093492"
                                 y3="1.23226268"
                                 z3="1.64914033"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.67844806"
                                 y3="1.01534503"
                                 z3="-3.6817535"/>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.29398663"
                                 y3="-3.31053716"
                                 z3="-3.40552352"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.88249347"
                                 y3="-3.76435033"
                                 z3="2.66126097"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.75865054"
                                 y3="0.600071"
                                 z3="2.57971473"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.75994091"
                                 y3="1.47495519"
                                 z3="-3.14623818"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.29978328"
                                 y3="7.25843851"
                                 z3="1.88839736"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.24637605"
                                 y3="8.03369021"
                                 z3="1.23370735"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="6.30253464"
                                 y3="9.11647873"
                                 z3="1.24412447"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.1315179"
                                 y3="7.15268862"
                                 z3="0.54790466"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="7.97570221"
                                 y3="7.44214134"
                                 z3="-0.06811898"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.71095863"
                                 y3="5.85463737"
                                 z3="0.79615326"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.18413882"
                                 y3="4.53249297"
                                 z3="0.22179736"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.01532958"
                                 y3="3.86142456"
                                 z3="-0.5287336"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.8860275"
                                 y3="2.4697125"
                                 z3="-0.6335439"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="6.62372053"
                                 y3="1.830121"
                                 z3="-0.14885129"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.81432385"
                                 y3="1.89629276"
                                 z3="-1.31919234"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.69939878"
                                 y3="0.81269833"
                                 z3="-1.36880579"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C12H4N4">
                           <atomArray count="12 4 4" elementType="C H N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C8H4.4CN/c1-3-5-7-8-6-4-2;4*1-2/h1,3-4,6H;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,9,17,10,16,12,15,14;1,5;2,6;3,7;4,8/CRV:1.2,2.1,3.3,4.3,5.2,6.3,7.2,8.2;4*1.1,2.1/rA:20nC1C1C1C1N1N1N1N1C1C3HC3HC2C2C2C3HC2H/rB:;;;s1;s2;s3;s4;;s9;s10;s10;s12;s12;s14;s15;s16;s17;s17;s19;/rC:-2.024,-3.4418,-2.1492;-4.1389,-2.8244,3.5093;-6.1209,1.2323,1.6491;-3.6784,1.0153,-3.6818;-2.294,-3.3105,-3.4055;-3.8825,-3.7644,2.6613;-6.7587,.6001,2.5797;-4.7599,1.475,-3.1462;5.2998,7.2584,1.8884;6.2464,8.0337,1.2337;6.3025,9.1165,1.2441;7.1315,7.1527,.5479;7.9757,7.4421,-.0681;6.711,5.8546,.7962;7.1841,4.5325,.2218;6.0153,3.8614,-.5287;5.886,2.4697,-.6335;6.6237,1.8301,-.1489;4.8143,1.8963,-1.3192;4.6994,.8127,-1.3688;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.24942003</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.59756312</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.39805974</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.24841569</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.59779863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.40301860</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.24941844</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.59755957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.39805594</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.24841433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.59779555</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.40301525</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-03-14T12:21:17.188</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-6746.000390667</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-03-14T12:10:29.343</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.02408553"
                        y3="-3.44177217"
                        z3="-2.14910964"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-4.13895457"
                        y3="-2.82442746"
                        z3="3.5094005"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-6.1209179"
                        y3="1.23220005"
                        z3="1.64904118"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.67840527"
                        y3="1.01524884"
                        z3="-3.68179469"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.29409062"
                        y3="-3.31051496"
                        z3="-3.40544309"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.88252782"
                        y3="-3.76436373"
                        z3="2.6612616"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.75862253"
                        y3="0.60000961"
                        z3="2.57958599"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.75990264"
                        y3="1.47483009"
                        z3="-3.14624866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.29977817"
                        y3="7.25843483"
                        z3="1.88836102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.24643357"
                        y3="8.03369837"
                        z3="1.23374304"/>
                  <atom elementType="H"
                        id="a11"
                        x3="6.30261749"
                        y3="9.11647473"
                        z3="1.24417183"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.13158426"
                        y3="7.15269465"
                        z3="0.54793883"/>
                  <atom elementType="H"
                        id="a13"
                        x3="7.9758035"
                        y3="7.44211023"
                        z3="-0.06804411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.71098755"
                        y3="5.8546342"
                        z3="0.79613841"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.18416642"
                        y3="4.53247296"
                        z3="0.22178345"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.01534975"
                        y3="3.8613941"
                        z3="-0.52872045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.88604392"
                        y3="2.46967386"
                        z3="-0.63347975"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.62374646"
                        y3="1.83006712"
                        z3="-0.14883735"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.81436414"
                        y3="1.89628911"
                        z3="-1.31915169"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.69944044"
                        y3="0.81269443"
                        z3="-1.36881772"/>
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                        id="a21"
                        x3="3.81200573"
                        y3="2.70562743"
                        z3="-1.88113127"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.99421044"
                        y3="4.10393806"
                        z3="-1.86060236"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.27894207"
                        y3="4.7469675"
                        z3="-2.37466192"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.0764785"
                        y3="4.66302121"
                        z3="-1.19538108"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.2021329"
                        y3="5.74758084"
                        z3="-1.17455973"/>
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                        id="a26"
                        x3="8.29515714"
                        y3="4.80374576"
                        z3="-0.81633787"/>
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                        id="a27"
                        x3="8.63802777"
                        y3="3.85658715"
                        z3="-1.25031773"/>
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                        id="a28"
                        x3="9.14905566"
                        y3="5.30909775"
                        z3="-0.34688316"/>
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                        id="a29"
                        x3="7.90720967"
                        y3="5.43920515"
                        z3="-1.62154576"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.73678157"
                        y3="3.632827"
                        z3="1.30532598"/>
                  <atom elementType="C"
                        id="a31"
                        x3="9.02517176"
                        y3="3.16719746"
                        z3="1.52514848"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.89789496"
                        y3="3.4024232"
                        z3="0.92630539"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.99513797"
                        y3="2.33219391"
                        z3="2.67951056"/>
                  <atom elementType="H"
                        id="a34"
                        x3="9.83786094"
                        y3="1.80683391"
                        z3="3.11524794"/>
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                        id="a35"
                        x3="7.68921514"
                        y3="2.30540079"
                        z3="3.14374297"/>
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                        id="a36"
                        x3="7.04383618"
                        y3="1.51005861"
                        z3="4.26219875"/>
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                        id="a37"
                        x3="5.81800872"
                        y3="0.78148792"
                        z3="3.68323599"/>
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                        id="a38"
                        x3="5.94392024"
                        y3="0.18766769"
                        z3="2.41607836"/>
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                        id="a39"
                        x3="6.89804986"
                        y3="0.26639967"
                        z3="1.89196865"/>
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                        id="a40"
                        x3="4.88636033"
                        y3="-0.48155138"
                        z3="1.82579925"/>
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                        id="a41"
                        x3="5.0221803"
                        y3="-0.95980772"
                        z3="0.85580492"/>
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                        id="a42"
                        x3="3.64340495"
                        y3="-0.57186119"
                        z3="2.48596896"/>
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                        id="a43"
                        x3="3.53338878"
                        y3="-0.0356634"
                        z3="3.77711966"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.57833123"
                        y3="-0.11800478"
                        z3="4.29740341"/>
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                        id="a45"
                        x3="4.60374667"
                        y3="0.63794778"
                        z3="4.36337698"/>
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                        id="a46"
                        x3="4.48533249"
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                        x3="8.03503416"
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                        x3="7.57592723"
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                        id="a50"
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                        y3="-0.23716241"
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                        x3="8.13288549"
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               </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">5774</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">562</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">5774</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">562</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000003</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0001215</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="rmsGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000245</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="maxDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0004592</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
                  <list cmlx:templateRef="maxGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0001093</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
               </module>
               <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">5774</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">562</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">5774</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">562</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="restricted.orbitals">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">558a|559a|560a|561a|562a|563a|564a|565a|566a|567a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.18367 -0.18048 -0.17750 -0.16896 -0.16234 -0.14760 -0.13686 -0.13514 -0.13004 -0.12791</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.9980 -4.9111 -4.8301 -4.5977 -4.4175 -4.0165 -3.7243 -3.6773 -3.5386 -3.4806</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">1124.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-1124.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-3651.217709 3650.004917 -1.212792 671.922194 -673.035305 -1.113111 1576.989140 -1576.023626 0.965514</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">4.8507</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-736.533917</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">104.728867</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">147403.907340 -148175.294148 -771.386808 61522.245443 -62256.289219 -734.043776 49205.664217 -49909.835385 -704.171168 61760.342191 -61797.801126 -37.458935 35268.857443 -35298.637241 -29.779798 25304.476380 -25319.704673 -15.228293</array>
               </module>
               <module cmlx:templateRef="restrictedorbitals" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-562</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
