<?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">-4</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 16:52:25</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">M06-L                                   == 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="O"
                        id="a1"
                        x3="5.1176"
                        y3="7.1771"
                        z3="10.8404"/>
                  <atom elementType="O" id="a2" x3="3.9064" y3="4.8246" z3="6.2109"/>
                  <atom elementType="V" id="a3" x3="4.5785" y3="6.7432" z3="6.3242"/>
                  <atom elementType="O" id="a4" x3="8.0834" y3="4.5077" z3="8.3524"/>
                  <atom elementType="O" id="a5" x3="6.2907" y3="5.8114" z3="6.6247"/>
                  <atom elementType="O" id="a6" x3="5.2797" y3="8.1861" z3="7.2170"/>
                  <atom elementType="O" id="a7" x3="4.6585" y3="7.1480" z3="4.7595"/>
                  <atom elementType="V" id="a8" x3="3.6953" y3="4.1086" z3="7.7520"/>
                  <atom elementType="V" id="a9" x3="5.7597" y3="2.7756" z3="9.8404"/>
                  <atom elementType="O"
                        id="a10"
                        x3="7.3014"
                        y3="2.2391"
                        z3="9.7085"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.5711"
                        y3="3.8150"
                        z3="9.8847"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.0992"
                        y3="5.0368"
                        z3="8.2142"/>
                  <atom elementType="O"
                        id="a13"
                        x3="5.2895"
                        y3="2.5311"
                        z3="11.6035"/>
                  <atom elementType="V"
                        id="a14"
                        x3="5.2804"
                        y3="8.1276"
                        z3="9.0585"/>
                  <atom elementType="V"
                        id="a15"
                        x3="2.3958"
                        y3="6.9300"
                        z3="8.5976"/>
                  <atom elementType="O"
                        id="a16"
                        x3="6.8951"
                        y3="6.9879"
                        z3="8.9348"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.8865"
                        y3="9.5579"
                        z3="9.5112"/>
                  <atom elementType="V"
                        id="a18"
                        x3="4.4585"
                        y3="5.6008"
                        z3="10.6930"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.6647"
                        y3="6.1342"
                        z3="10.3740"/>
                  <atom elementType="O"
                        id="a20"
                        x3="4.6886"
                        y3="1.3701"
                        z3="9.3176"/>
                  <atom elementType="V"
                        id="a21"
                        x3="1.6275"
                        y3="4.2946"
                        z3="10.1530"/>
                  <atom elementType="V"
                        id="a22"
                        x3="2.8708"
                        y3="1.5825"
                        z3="9.3896"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.0372"
                        y3="2.5322"
                        z3="7.6045"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.0758"
                        y3="5.2049"
                        z3="10.0993"/>
                  <atom elementType="O"
                        id="a25"
                        x3="1.2599"
                        y3="2.7229"
                        z3="9.5125"/>
                  <atom elementType="O"
                        id="a26"
                        x3="2.8774"
                        y3="1.5229"
                        z3="11.2303"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.2627"
                        y3="0.1530"
                        z3="8.9373"/>
                  <atom elementType="V"
                        id="a28"
                        x3="6.5306"
                        y3="5.4148"
                        z3="8.3008"/>
                  <atom elementType="O"
                        id="a29"
                        x3="0.8542"
                        y3="7.4665"
                        z3="8.7307"/>
                  <atom elementType="O"
                        id="a30"
                        x3="4.5833"
                        y3="5.8934"
                        z3="8.5618"/>
                  <atom elementType="O"
                        id="a31"
                        x3="5.4918"
                        y3="3.5743"
                        z3="8.0712"/>
                  <atom elementType="O"
                        id="a32"
                        x3="3.4644"
                        y3="8.3389"
                        z3="9.1264"/>
                  <atom elementType="V"
                        id="a33"
                        x3="3.5852"
                        y3="2.9640"
                        z3="12.1217"/>
                  <atom elementType="O"
                        id="a34"
                        x3="4.2497"
                        y3="4.8826"
                        z3="12.2341"/>
                  <atom elementType="O"
                        id="a35"
                        x3="1.8661"
                        y3="3.8958"
                        z3="11.8256"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.5092"
                        y3="2.5594"
                        z3="13.6866"/>
                  <atom elementType="O"
                        id="a37"
                        x3="6.0559"
                        y3="4.6718"
                        z3="10.2288"/>
                  <atom elementType="O"
                        id="a38"
                        x3="2.8700"
                        y3="7.1775"
                        z3="6.8383"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.0461"
                        y3="3.6187"
                        z3="8.8033"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.1145"
                        y3="6.0897"
                        z3="9.6400"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
               </bondArray>
               <formula concise="H2O28V10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">957.3982000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2H2O.26O.10V/h2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1/p-2/rH2O28V10/c1-29-9-30(2)12-33(5,11-29)23-36(8)17-31(3)10-32(4,18-36)14-34(6,13-31)25-35(7,15-29,16-30)26(34)38(20-30,22-32,24(33)36)27(35)37(23,25,19-29,21-31)28(36)38/h7-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;24;1;2;5;6;7;10;11;12;13;16;17;19;20;23;25;26;27;29;30;31;32;34;35;36;37;38;3;8;9;14;15;18;22;33;21;28/rA:40nOOVOOOO1VVO1O3O3OVVOO1VO3OVVOOOOO1VO1O3O3OVOOO1O3OHH/rB:;s2;;s3;s3;s3;s2;;s9;s8;s8;s9;s1s6;s12;s14;s14;s1s11;s15s18;s9;s11s12s19;s20;s8s22;s21;s21s22;s22;s22;s4s5s16;s15;s8s18s28;s8s9s28;s14s15;s13s26;s18s33;s21s33;s33;s9s18s28;s3s15;s4;s24;/rC:5.1176,7.1771,10.8404;3.9064,4.8246,6.2109;4.5785,6.7432,6.3242;8.0834,4.5077,8.3524;6.2907,5.8114,6.6247;5.2797,8.1861,7.217;4.6585,7.148,4.7595;3.6953,4.1086,7.752;5.7597,2.7756,9.8404;7.3014,2.2391,9.7085;3.5711,3.815,9.8847;2.0992,5.0368,8.2142;5.2895,2.5311,11.6035;5.2804,8.1276,9.0585;2.3958,6.93,8.5976;6.8951,6.9879,8.9348;5.8865,9.5579,9.5112;4.4585,5.6008,10.693;2.6647,6.1342,10.374;4.6886,1.3701,9.3176;1.6275,4.2946,10.153;2.8708,1.5825,9.3896;3.0372,2.5322,7.6045;.0758,5.2049,10.0993;1.2599,2.7229,9.5125;2.8774,1.5229,11.2303;2.2627,.153,8.9373;6.5306,5.4148,8.3008;.8542,7.4665,8.7307;4.5833,5.8934,8.5618;5.4918,3.5743,8.0712;3.4644,8.3389,9.1264;3.5852,2.964,12.1217;4.2497,4.8826,12.2341;1.8661,3.8958,11.8256;3.5092,2.5594,13.6866;6.0559,4.6718,10.2288;2.87,7.1775,6.8383;8.0461,3.6187,8.8033;.1145,6.0897,9.64;/R:/0/N:7,17,27,36,29,10,4,24,6,26,38,32,20,13,5,16,25,35,2,1,23,34,12,19,31,37,30,11,3,14,22,33,15,9,28,21,8,18/E:(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)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,23.3,24.3,25.3,26.3,27.3,28.3,35.6,36.6,37.6,38.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2554" startLine="2553"/>
                  <list cmlx:templateRef="spin" endLine="2558" startLine="2556">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2567" startLine="2560">
                     <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="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 16:52:23</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>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="V" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.V</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun23-2023 16:52:22</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">Vanadium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</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 16:52:21</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">916.43</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">15.08</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">942.14</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">221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</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">-7.147 -7.133 -7.111 -6.974 -6.851 -6.680 -6.485 -6.483 -6.340 -6.254 -3.991 -3.914 -3.744 -3.678 -3.621 -3.594 -3.545 -3.492 -3.405 -3.341</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="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O V O O O O V V O O O O V V O O V O O V V O O O O O V O O O O V O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.8974 -0.8936 1.9600 -0.7275 -0.9043 -0.9366 -0.7206 2.1733 2.0416 -0.7908 -1.1270 -1.0141 -0.9469 1.9606 2.0403 -0.9009 -0.7202 2.1748 -1.0133 -0.9464 2.1175 1.9606 -0.8966 -0.7280 -0.9023 -0.9368 -0.7200 2.1187 -0.7908 -1.1269 -1.0138 -0.9461 1.9600 -0.8945 -0.9022 -0.7207 -1.0148 -0.9468 0.2860 0.2864</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="40">3.9610 3.9612 5.9467 3.8554 3.9597 3.9577 3.9709 5.8798 5.9296 3.9695 3.9148 3.9444 3.9573 5.9466 5.9301 3.9600 3.9709 5.8793 3.9443 3.9571 5.9267 5.9467 3.9611 3.8554 3.9598 3.9577 3.9709 5.9265 3.9695 3.9147 3.9443 3.9571 5.9467 3.9612 3.9599 3.9709 3.9442 3.9573 0.5652 0.5646</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="40">4.9079 4.9040 12.1384 4.8448 4.9164 4.9513 4.7201 12.0714 12.1109 4.7913 5.1850 5.0414 4.9625 12.1379 12.1116 4.9126 4.7196 12.0708 5.0407 4.9622 12.0769 12.1381 4.9072 4.8453 4.9142 4.9514 4.7193 12.0764 4.7913 5.1851 5.0412 4.9619 12.1381 4.9050 4.9139 4.7201 5.0423 4.9625 0.1488 0.1490</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="40">0.0284 0.0284 2.9549 0.0273 0.0282 0.0277 0.0297 2.8755 2.9180 0.0300 0.0272 0.0283 0.0271 2.9549 2.9181 0.0283 0.0297 2.8751 0.0283 0.0271 2.8788 2.9546 0.0283 0.0273 0.0283 0.0277 0.0297 2.8784 0.0300 0.0271 0.0283 0.0271 2.9552 0.0284 0.0283 0.0297 0.0283 0.0270 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="40">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 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 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 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="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O V O O O O V V O O O O V V O O V O O V V O O O O O V O O O O V O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="40">-0.921412 -0.919977 2.131955 -0.607298 -0.927405 -0.944624 -0.810559 2.130877 2.133401 -0.787036 -1.149706 -1.020964 -0.949693 2.132092 2.133205 -0.925193 -0.810061 2.130950 -1.020743 -0.949675 2.147034 2.132168 -0.921163 -0.607602 -0.926254 -0.944791 -0.809885 2.147496 -0.786611 -1.149865 -1.020994 -0.949526 2.131870 -0.920353 -0.926168 -0.810558 -1.021322 -0.949839 0.069343 0.068884</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="40">-0.779704 -0.779103 1.695483 -0.730577 -0.770029 -0.794097 -0.676807 1.564946 1.634906 -0.683442 -0.654332 -0.784641 -0.802476 1.695889 1.634898 -0.768079 -0.676103 1.564393 -0.785179 -0.802748 1.571844 1.695940 -0.779816 -0.730597 -0.768988 -0.794154 -0.675964 1.572622 -0.682964 -0.653311 -0.784899 -0.802900 1.695600 -0.778950 -0.768577 -0.676670 -0.784371 -0.802366 0.322914 0.322407</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="40">-0.780392 -0.775802 1.731744 -0.781107 -0.808816 -0.865415 -0.626353 1.651462 1.726071 -0.681939 -0.689951 -0.930514 -0.857377 1.741507 1.725301 -0.796158 -0.628466 1.651126 -0.919883 -0.852517 1.705029 1.741732 -0.780168 -0.780698 -0.797433 -0.865672 -0.628247 1.706824 -0.681252 -0.688998 -0.920338 -0.852352 1.731639 -0.776010 -0.806553 -0.626301 -0.931175 -0.857585 0.437980 0.437057</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-78.32994036 -93.28014791 -177.17721122</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">215.00820850</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">569.58052030 -447.52241232 -792.62823744 348.93280916 -914.44077851 -918.51332946</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-256.4775</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">290.8588</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-60.7795</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-307.7662</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-21.6471</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-355.8116</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">-25.081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">122</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">9.57 9.57 8.46 8.40 6.45 6.38 6.29 6.25 5.00 4.99 4.96 4.93 1.78 1.73 1.71 1.68</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">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="16"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">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="16">8 21 18 5 11 25 17 4 14 23 10 28 1 24 15 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">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">-24.780</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">123</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">13.02 12.87 12.72 12.68 5.77 5.75 5.68 5.65 3.74 3.65 3.65 3.54 1.63 1.60</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">2 2 2 2 2 2 2 2 2 2 2 2 2 2</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">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</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">27 9 22 13 10 14 28 23 11 17 25 4 16 3</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">-24.764</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="16">15.05 14.69 14.50 14.23 4.70 4.48 4.42 4.26 2.80 2.72 2.67 2.65 1.64 1.54 1.45 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">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="16"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">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="16">1 24 15 2 25 11 4 17 14 28 23 10 22 9 13 27</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">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">-24.655</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="16">17.81 17.71 7.33 7.26 7.01 6.82 4.31 4.26 3.81 3.77 1.71 1.66 1.60 1.36 1.36 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">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="16"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">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="16">18 5 27 13 9 22 11 17 4 25 8 21 15 1 2 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">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">-24.621</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="12">10.62 10.46 9.90 9.89 7.36 7.35 7.14 6.94 5.41 5.37 5.22 5.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</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 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">25 4 11 17 1 24 2 15 28 10 14 23</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">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">-24.499</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="16">11.72 11.34 11.19 10.87 7.36 6.60 6.03 5.75 5.63 5.49 2.01 1.92 1.90 1.80 1.73 1.62</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">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="16"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">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="16">23 10 14 28 8 21 1 2 15 24 9 22 13 27 20 7</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">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">-24.442</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="10">21.78 21.71 8.74 8.10 7.88 7.55 6.55 6.05 2.04 1.67</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">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="10">21 8 5 18 1 15 2 24 7 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">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">-24.434</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="10">22.27 21.07 8.90 8.82 6.57 6.16 5.92 3.87 3.86 3.69</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">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="10">11 25 9 22 28 14 24 27 13 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">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">-24.430</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="12">23.99 23.34 6.89 6.65 6.44 6.37 4.99 4.85 2.01 1.92 1.25 1.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</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 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">17 4 10 23 27 13 2 15 25 11 9 22</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">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">-24.287</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="12">24.13 21.85 7.74 7.40 7.14 6.83 3.84 3.30 1.88 1.64 1.56 1.41</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</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 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">18 5 25 11 17 4 8 21 14 28 10 23</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">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">-24.253</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">132</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">14.43 11.97 10.51 9.57 9.33 8.92 8.85 8.36 1.63 1.62 1.44 1.34 1.23 1.23 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</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 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">5 18 1 15 21 8 2 24 28 4 14 25 11 23 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">O O O O O O O O O O O O O O O</array>
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                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">20.14 20.11 19.80 19.77 5.23 5.21 4.98 4.97 4.84 4.83 2.72 2.71 -1.20 -1.20</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">5 5 5 5 5 5 4 4 4 4 5 5 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S S S S S P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">1.957 1.957 1.957 1.957 1.957 1.957 -4.703 -4.703 -4.703 -4.703 1.957 1.957 -0.795 -0.795</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">29 38 32 36 33 31 38 29 32 36 37 35 34 30</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">V V V V V V V V V V V V V V</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.204</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">283</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">21.94 21.88 19.91 19.88 7.73 7.72 6.67 6.60 -1.79 -1.79 -1.22 -1.22</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">5 5 5 5 4 4 4 4 3 3 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S P:x P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">1.957 1.957 1.957 1.957 -4.703 -4.703 -4.703 -4.703 -0.795 -0.795 -0.795 -0.795</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">35 37 33 31 33 31 35 37 34 30 31 33</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">V V V V V V V V V V V V</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.258</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">284</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">16.09 16.07 13.50 13.50 13.14 13.14 6.62 6.61 6.50 6.49 3.81 3.80 -1.31 -1.30 -1.07 -1.07 -1.04 -1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">5 5 5 5 5 5 4 4 4 4 4 4 3 3 3 3 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S S S S S P:z P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">1.957 1.957 1.957 1.957 1.957 1.957 -4.703 -4.703 -4.703 -4.703 -4.703 -4.703 -0.795 -0.795 -0.795 -0.795 -0.795 -0.795</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">30 34 36 32 38 29 36 32 38 29 34 30 35 37 33 31 38 29</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">V V V V V V V V V V V V V V V V V V</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 16:52:21  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 16:52:21  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 16:52:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 16:52:22  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Vanadium (TZP)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 16:52:23  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 16:52:23  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun23-2023 16:52:25  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
