<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        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:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="adf">
            <module cmlx:templateRef="adf.runtype">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-12</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Jun23-2023 17:10:39</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">SINGLE POINT</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">B3LYP                                   == Not Default ==</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="W"
                        id="a1"
                        x3="10.0937"
                        y3="14.1006"
                        z3="6.0348"/>
                  <atom elementType="W"
                        id="a2"
                        x3="10.8207"
                        y3="11.2973"
                        z3="7.7973"/>
                  <atom elementType="W"
                        id="a3"
                        x3="13.4445"
                        y3="11.5686"
                        z3="9.7819"/>
                  <atom elementType="W"
                        id="a4"
                        x3="11.0660"
                        y3="14.6150"
                        z3="9.7399"/>
                  <atom elementType="O"
                        id="a5"
                        x3="10.4683"
                        y3="13.6788"
                        z3="8.1683"/>
                  <atom elementType="O"
                        id="a6"
                        x3="9.1105"
                        y3="11.0879"
                        z3="8.2624"/>
                  <atom elementType="O"
                        id="a7"
                        x3="11.4975"
                        y3="11.1411"
                        z3="9.6016"/>
                  <atom elementType="O"
                        id="a8"
                        x3="9.8645"
                        y3="14.0480"
                        z3="10.9441"/>
                  <atom elementType="O"
                        id="a9"
                        x3="13.9679"
                        y3="9.9156"
                        z3="9.3782"/>
                  <atom elementType="O"
                        id="a10"
                        x3="12.8601"
                        y3="12.0823"
                        z3="7.7507"/>
                  <atom elementType="O"
                        id="a11"
                        x3="8.3345"
                        y3="13.8239"
                        z3="6.1634"/>
                  <atom elementType="O"
                        id="a12"
                        x3="10.6038"
                        y3="12.1778"
                        z3="6.1106"/>
                  <atom elementType="O"
                        id="a13"
                        x3="12.3575"
                        y3="14.3237"
                        z3="6.2939"/>
                  <atom elementType="O"
                        id="a14"
                        x3="11.2230"
                        y3="9.6891"
                        z3="7.1577"/>
                  <atom elementType="O"
                        id="a15"
                        x3="13.4676"
                        y3="11.4917"
                        z3="11.5728"/>
                  <atom elementType="W"
                        id="a16"
                        x3="10.4238"
                        y3="17.3153"
                        z3="7.9411"/>
                  <atom elementType="W"
                        id="a17"
                        x3="13.1050"
                        y3="17.1670"
                        z3="9.8556"/>
                  <atom elementType="O"
                        id="a18"
                        x3="10.1412"
                        y3="15.9226"
                        z3="6.4435"/>
                  <atom elementType="O"
                        id="a19"
                        x3="9.0685"
                        y3="18.3650"
                        z3="7.4082"/>
                  <atom elementType="O"
                        id="a20"
                        x3="11.8055"
                        y3="18.0399"
                        z3="6.6028"/>
                  <atom elementType="O"
                        id="a21"
                        x3="9.5537"
                        y3="16.1258"
                        z3="9.0754"/>
                  <atom elementType="O"
                        id="a22"
                        x3="12.0583"
                        y3="15.9632"
                        z3="8.4208"/>
                  <atom elementType="O"
                        id="a23"
                        x3="11.1970"
                        y3="18.3249"
                        z3="9.2625"/>
                  <atom elementType="O"
                        id="a24"
                        x3="11.7177"
                        y3="16.0890"
                        z3="10.8737"/>
                  <atom elementType="O"
                        id="a25"
                        x3="13.3184"
                        y3="18.3076"
                        z3="11.2360"/>
                  <atom elementType="O"
                        id="a26"
                        x3="13.3285"
                        y3="11.9030"
                        z3="4.8826"/>
                  <atom elementType="W"
                        id="a27"
                        x3="17.1003"
                        y3="19.2151"
                        z3="7.7251"/>
                  <atom elementType="W"
                        id="a28"
                        x3="13.5284"
                        y3="18.8089"
                        z3="6.4800"/>
                  <atom elementType="W"
                        id="a29"
                        x3="15.9070"
                        y3="15.7985"
                        z3="6.2660"/>
                  <atom elementType="O"
                        id="a30"
                        x3="16.7856"
                        y3="16.8788"
                        z3="7.3966"/>
                  <atom elementType="O"
                        id="a31"
                        x3="18.6353"
                        y3="18.8999"
                        z3="6.8355"/>
                  <atom elementType="O"
                        id="a32"
                        x3="15.5330"
                        y3="19.1830"
                        z3="6.6775"/>
                  <atom elementType="O"
                        id="a33"
                        x3="14.4136"
                        y3="16.8082"
                        z3="6.0843"/>
                  <atom elementType="O"
                        id="a34"
                        x3="16.8045"
                        y3="16.0603"
                        z3="4.7355"/>
                  <atom elementType="O"
                        id="a35"
                        x3="13.1245"
                        y3="20.4831"
                        z3="6.9613"/>
                  <atom elementType="O"
                        id="a36"
                        x3="13.7759"
                        y3="18.1520"
                        z3="8.4300"/>
                  <atom elementType="O"
                        id="a37"
                        x3="12.5053"
                        y3="13.5667"
                        z3="10.0404"/>
                  <atom elementType="O"
                        id="a38"
                        x3="17.1959"
                        y3="18.7171"
                        z3="9.4397"/>
                  <atom elementType="O"
                        id="a39"
                        x3="14.4209"
                        y3="15.9922"
                        z3="10.0613"/>
                  <atom elementType="O"
                        id="a40"
                        x3="10.3219"
                        y3="14.1868"
                        z3="4.2634"/>
                  <atom elementType="O"
                        id="a41"
                        x3="17.1809"
                        y3="21.0113"
                        z3="7.9034"/>
                  <atom elementType="O"
                        id="a42"
                        x3="13.5658"
                        y3="18.9889"
                        z3="4.6877"/>
                  <atom elementType="W"
                        id="a43"
                        x3="16.5713"
                        y3="13.1508"
                        z3="8.3163"/>
                  <atom elementType="W"
                        id="a44"
                        x3="13.8422"
                        y3="12.9385"
                        z3="6.2071"/>
                  <atom elementType="O"
                        id="a45"
                        x3="17.2482"
                        y3="14.1264"
                        z3="9.6422"/>
                  <atom elementType="O"
                        id="a46"
                        x3="17.6886"
                        y3="11.7493"
                        z3="8.2854"/>
                  <atom elementType="O"
                        id="a47"
                        x3="15.1009"
                        y3="12.4450"
                        z3="9.4848"/>
                  <atom elementType="O"
                        id="a48"
                        x3="17.1838"
                        y3="14.1479"
                        z3="6.8371"/>
                  <atom elementType="O"
                        id="a49"
                        x3="14.9110"
                        y3="14.5404"
                        z3="7.7961"/>
                  <atom elementType="O"
                        id="a50"
                        x3="15.3513"
                        y3="12.0882"
                        z3="6.8459"/>
                  <atom elementType="O"
                        id="a51"
                        x3="14.8541"
                        y3="14.1909"
                        z3="5.2570"/>
                  <atom elementType="H"
                        id="a52"
                        x3="14.5843"
                        y3="15.0209"
                        z3="8.6170"/>
                  <atom elementType="H"
                        id="a53"
                        x3="12.4380"
                        y3="15.0034"
                        z3="7.0416"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a50" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a50" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
               </bondArray>
               <formula concise="H2O40W11"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2662.2160000000017</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2HO.38O.11W/h2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rH2O40W11/c1-41(2,3)21-44(7,8)27-46(11,12)25-43(6)24-45(9,10)22-42(4,5)23-48(15,16,39(42)43,31-47(13,14,26-43,28-46)29-46)35-51(20,34-45)37-49(17,18,30-44)36-50(19,32-44,33-45,38-51)40(49)51/h24,28H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;49;5;6;7;8;9;10;11;12;14;15;18;19;20;21;22;23;24;25;26;30;31;32;33;34;35;36;37;38;39;40;41;42;45;46;47;48;50;51;1;2;3;4;16;17;27;28;29;43;44/CRV:2*1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:53nWWWWOO1OO1O1O3O1OO3O1O1WWOO1OOO3OOO1O1WWWO1O1OOO1O1OOO1O1O1O1O1WWO1O1OOO3OOHH/rB:;;;s1s4;s2;s2s3;s4;s3;s2s3;s1;s1s2;s1;s2;s3;;;s1s16;s16;s16;s4s16;s4s16s17;s16s17;s4s17;s17;;;s20;;s29;s27;s27s28;s28s29;s29;s28;s17s28;s3s4;s27;s17;s1;s27;s28;;s10s13s26;s43;s43;s3s43;s29s43;s29s43;s43s44;s29s44;s49;s13;/rC:10.0937,14.1006,6.0348;10.8207,11.2973,7.7973;13.4445,11.5686,9.7819;11.066,14.615,9.7399;10.4683,13.6788,8.1683;9.1105,11.0879,8.2624;11.4975,11.1411,9.6016;9.8645,14.048,10.9441;13.9679,9.9156,9.3782;12.8601,12.0823,7.7507;8.3345,13.8239,6.1634;10.6038,12.1778,6.1106;12.3575,14.3237,6.2939;11.223,9.6891,7.1577;13.4676,11.4917,11.5728;10.4238,17.3153,7.9411;13.105,17.167,9.8556;10.1412,15.9226,6.4435;9.0685,18.365,7.4082;11.8055,18.0399,6.6028;9.5537,16.1258,9.0754;12.0583,15.9632,8.4208;11.197,18.3249,9.2625;11.7177,16.089,10.8737;13.3184,18.3076,11.236;13.3285,11.903,4.8826;17.1003,19.2151,7.7251;13.5284,18.8089,6.48;15.907,15.7985,6.266;16.7856,16.8788,7.3966;18.6353,18.8999,6.8355;15.533,19.183,6.6775;14.4136,16.8082,6.0843;16.8045,16.0603,4.7355;13.1245,20.4831,6.9613;13.7759,18.152,8.43;12.5053,13.5667,10.0404;17.1959,18.7171,9.4397;14.4209,15.9922,10.0613;10.3219,14.1868,4.2634;17.1809,21.0113,7.9034;13.5658,18.9889,4.6877;16.5713,13.1508,8.3163;13.8422,12.9385,6.2071;17.2482,14.1264,9.6422;17.6886,11.7493,8.2854;15.1009,12.445,9.4848;17.1838,14.1479,6.8371;14.911,14.5404,7.7961;15.3513,12.0882,6.8459;14.8541,14.1909,5.257;14.5843,15.0209,8.617;12.438,15.0034,7.0416;/R:/0/N:31,38,41,6,14,26,35,42,11,40,30,34,45,46,9,15,25,39,19,8,32,12,7,13,51,50,33,49,48,36,47,20,18,5,37,23,24,21,10,22,27,2,44,28,1,29,43,3,17,16,4/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,24.3,28.3,39.3,40.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2877" startLine="2876"/>
                  <list cmlx:templateRef="spin" endLine="2881" startLine="2879">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2890" startLine="2883">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="W" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.W</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun23-2023 17:10:33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Tungsten</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun23-2023 17:10:32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun23-2023 17:10:31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">2756.40</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">69.79</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">2842.11</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-5.669 -5.612 -5.590 -5.562 -5.537 -5.495 -5.478 -5.427 -5.411 -5.286 -0.262 -0.195 -0.144 -0.082 -0.026 0.022 0.108 0.245 0.307 0.355</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000061123</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00045934988589</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00038226332742</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">W W W W O O O O O O O O O O O W W O O O O O O O O O W W W O O O O O O O O O O O O O W W O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">2.6335 2.5858 2.6508 2.7330 -1.1741 -0.9741 -1.1141 -1.0079 -0.9659 -1.2321 -0.9833 -1.1127 -0.9871 -0.9677 -0.9910 2.6264 2.5648 -1.0840 -0.9954 -1.0758 -1.0639 -1.2641 -1.0370 -1.1179 -1.0325 -0.9386 2.3598 2.6300 2.6955 -0.9716 -1.0355 -1.1049 -1.0149 -1.0171 -0.9899 -1.0767 -1.0077 -1.0033 -0.9511 -0.9918 -1.0320 -1.0062 2.5630 2.7363 -0.9544 -0.9953 -1.0827 -1.0991 -1.0781 -1.0628 -1.0862 0.4450 0.4569</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="53">2.0951 2.1071 2.0914 2.0810 1.9406 1.9420 1.9398 1.9427 1.9418 1.9349 1.9404 1.9420 1.8737 1.9434 1.9416 2.0837 2.1140 1.9350 1.9392 1.9331 1.9418 1.9488 1.9446 1.9356 1.9376 1.9509 2.1146 2.0937 2.0887 1.9519 1.9377 1.9301 1.9483 1.9419 1.9390 1.9423 1.9472 1.9431 1.9588 1.9417 1.9323 1.9379 2.1017 2.0851 1.9426 1.9393 1.9310 1.9382 1.8624 1.9448 1.9406 0.4175 0.4034</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="53">6.0493 6.0694 6.0495 6.0434 5.2088 5.0038 5.1433 5.0384 4.9952 5.2723 5.0148 5.1390 5.0844 4.9948 5.0218 6.0610 6.0657 5.1215 5.0290 5.1165 5.0935 5.2837 5.0624 5.1544 5.0693 4.9549 6.1582 6.0613 6.0489 4.9890 5.0711 5.1478 5.0366 5.0484 5.0231 5.1064 5.0298 5.0317 4.9584 5.0222 5.0736 5.0420 6.0708 6.0456 4.9825 5.0286 5.1252 5.1339 5.1843 5.0877 5.1178 0.1375 0.1397</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="53">3.1909 3.2070 3.1770 3.1110 0.0248 0.0283 0.0311 0.0269 0.0289 0.0249 0.0282 0.0318 0.0290 0.0295 0.0276 3.1962 3.2242 0.0275 0.0272 0.0262 0.0287 0.0315 0.0299 0.0279 0.0257 0.0328 3.3384 3.1833 3.1358 0.0307 0.0267 0.0270 0.0299 0.0268 0.0278 0.0279 0.0308 0.0285 0.0340 0.0279 0.0261 0.0263 3.2334 3.1026 0.0292 0.0274 0.0265 0.0270 0.0315 0.0303 0.0278 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="53">14.0312 14.0307 14.0314 14.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0326 14.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0290 14.0317 14.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0312 14.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">W W W W O O O O O O O O O O O W W O O O O O O O O O W W W O O O O O O O O O O O O O W W O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="53">2.601270 2.570693 2.615186 2.595196 -1.063576 -1.012554 -1.059605 -1.035002 -1.000535 -1.088434 -1.019882 -1.045896 -0.715780 -0.999143 -1.024168 2.602012 2.570594 -1.036542 -1.037399 -1.040250 -1.062489 -1.010131 -1.042708 -1.098916 -1.072411 -0.949234 2.504159 2.642924 2.592781 -0.968368 -1.078031 -1.062374 -0.972083 -1.045809 -1.023850 -1.021131 -0.976404 -1.038161 -0.876544 -1.021403 -1.095305 -1.044130 2.587668 2.604302 -0.990131 -1.037239 -1.035118 -1.072368 -0.731634 -1.038717 -1.058431 0.059199 0.055902</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="53">2.022196 2.005583 2.028601 1.982534 -0.705553 -0.947836 -0.879588 -0.973456 -0.933533 -0.645815 -0.946839 -0.822003 -0.810162 -0.925721 -0.967372 2.009901 1.996467 -0.804046 -0.964618 -0.794728 -0.933637 -0.636783 -0.916297 -0.950417 -1.018484 -0.864362 2.015418 2.053371 2.012067 -0.723887 -1.010168 -0.805994 -0.700238 -0.980459 -0.959656 -0.696652 -0.721030 -0.953105 -0.777727 -0.949666 -1.036121 -1.003112 2.034301 2.027089 -0.914459 -0.966670 -0.764024 -0.923481 -0.744019 -0.874576 -0.896284 0.330131 0.324918</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="53">2.126205 2.091884 2.134483 2.051733 -0.773312 -0.929470 -0.941107 -0.930951 -0.925033 -0.717599 -0.947398 -0.905358 -0.824908 -0.910131 -0.948074 2.107470 2.065026 -0.877896 -0.945349 -0.865466 -0.952987 -0.708677 -0.934700 -1.003541 -0.983231 -0.830579 2.120500 2.177832 2.096025 -0.759642 -1.023485 -0.891034 -0.755749 -0.949329 -0.943225 -0.786987 -0.766113 -0.956256 -0.796267 -0.922842 -1.038140 -0.990526 2.130891 2.077958 -0.894644 -0.955766 -0.847520 -0.969254 -0.774526 -0.914262 -0.929203 0.268842 0.271686</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-775.08814018 -882.99991573 -453.26154118</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1259.32382688</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1464.03303413 -13403.13808547 -6784.63489682 -5033.35620955 -7697.92533298 6497.38924368</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-368.1137</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">512.9116</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">7.5991</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-554.6410</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-167.8429</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-570.0869</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.878</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">124</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">25.89 18.64 10.78 9.01 7.93 3.45 3.18 2.75 1.52 1.31 1.15 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.351</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">14 19 20 47 17 23 39 12 13 22 21 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O O O O O O W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.701</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">125</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">11.91 10.01 7.82 7.64 6.92 6.35 5.63 5.38 4.62 3.83 3.71 3.22 2.62 2.49 1.69 1.19 1.11 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">27 25 28 23 26 29 47 38 14 17 34 24 20 50 12 41 15 30</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.487</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">126</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">21.74 14.37 8.88 8.25 5.03 4.99 3.65 3.15 2.92 2.88 1.92 1.55 1.20 1.12 1.09 1.07 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">19 47 34 23 48 25 49 35 50 38 39 17 12 26 27 51 32</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">127</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">26.62 8.82 8.12 6.38 5.40 4.88 4.86 3.29 2.72 2.16 2.08 2.02 1.89 1.71 1.65 1.44 1.43 1.21 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">34 27 19 39 25 35 29 32 47 40 51 15 23 26 33 37 24 12 16</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.287</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">128</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">24.75 23.25 8.75 6.91 6.88 3.23 2.84 2.08 1.59 1.53 1.26 1.11 1.10 1.10 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S S S S S S S S S S D:z2 S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 -26.243 -26.243 -26.243</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">17 47 51 23 48 13 39 22 31 12 28 3 50 45 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">O O O O O O O O O O O W O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.133</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">129</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">12.27 11.78 11.54 11.42 6.97 6.64 6.38 4.98 4.29 2.64 2.47 2.33 1.87 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">23 51 14 50 34 17 28 31 48 20 45 49 39 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.089</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">130</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">16.74 14.59 9.50 7.66 6.17 5.34 4.85 4.56 4.30 2.11 2.07 1.75 1.46 1.29 1.24 1.20 1.12 1.11 1.11 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S S S S S S S S S S S S S S D:xy D:yz S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.351 -4.351 -26.243 -26.243 -26.243 -26.243</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">12 29 25 38 48 26 23 39 35 21 42 16 19 28 4 4 14 24 22 44</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O W W O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">131</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">22.02 12.92 6.91 5.53 5.17 4.04 3.38 3.32 3.29 3.20 2.27 2.05 1.80 1.42 1.35 1.26 1.26 1.15 1.09 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S S S S S S S S S S S S S S D:xz S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
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                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="47">9.09 5.95 4.87 4.80 4.55 4.07 4.05 3.85 3.40 3.25 3.10 3.09 2.69 2.55 2.20 2.12 2.12 1.97 1.91 1.88 1.81 -1.70 1.62 1.60 -1.59 1.52 1.47 -1.45 1.45 1.40 1.33 1.33 1.32 1.28 1.26 1.25 -1.19 1.18 1.18 1.11 -1.10 1.10 -1.07 1.06 1.05 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="47">2 1 2 2 2 1 2 2 2 1 2 2 1 2 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 2 2 2 2 1 2 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="47">D:xy D:xy D:z2 D:yz D:xy D:yz D:yz D:x2-y2 D:yz D:xz D:xz D:x2-y2 D:z2 D:yz D:xy D:xy D:z2 D:xy D:xy D:x2-y2 D:z2 S D:yz D:yz S P:x D:z2 P:z D:xz D:xy D:z2 P:y D:yz P:z P:y P:y P:y D:xy P:z P:x S D:z2 P:z D:xz D:x2-y2 D:yz P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="47"
                               units="nonsi:electronvolt">4.572 -4.351 4.572 4.572 4.572 -4.351 4.572 4.572 4.572 -4.351 4.572 4.572 -4.351 4.572 -4.351 -4.351 -4.351 -4.351 -4.351 4.572 -4.351 -6.205 4.572 -4.351 26.213 -9.877 -4.351 10.312 -4.351 -4.351 4.572 -9.877 -4.351 -9.877 -9.877 -9.877 10.312 4.572 0.098 0.098 -6.205 -4.351 0.098 -4.351 -4.351 4.572 -9.877</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="47">0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.80 0.80 0.80 0.80 0.00 0.80 2.00 0.00 0.80 0.00 1.33 0.80 0.00 0.80 0.80 0.00 1.33 0.80 1.33 1.33 1.33 0.00 0.00 0.00 0.00 2.00 0.80 0.00 0.80 0.80 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="47">8 4 7 5 3 6 7 9 10 4 8 5 3 8 5 3 8 8 9 7 4 9 9 8 37 39 1 34 5 10 8 39 5 38 27 26 25 7 7 5 8 9 8 6 3 11 35</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="47">W W W W W W W W W W W W W W W W W W W W W W W W O O W O W W W O W O O O O W W W W W W W W W O</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 17:10:31  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 17:10:31  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 17:10:31  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 17:10:32  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 17:10:32  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 17:10:33  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Tungsten (TZP, 4d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 17:10:39  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-12</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
