<?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 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">Mar05-2024 06:28:45</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">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</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>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.3">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8569"
                        y3="0.1539"
                        z3="-1.3896"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.0719"
                        y3="1.5187"
                        z3="-1.5582"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.7887"
                        y3="1.7366"
                        z3="-1.1433"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-1.0575"
                        y3="-1.5964"
                        z3="-1.1106"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.8366"
                        y3="-1.7304"
                        z3="-1.4733"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="1.9591"
                        y3="-0.1779"
                        z3="-1.2383"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.5652"
                        y3="-2.4358"
                        z3="0.3067"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.0172"
                        y3="-0.2838"
                        z3="-2.5995"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.0049"
                        y3="-0.2110"
                        z3="0.1313"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.3547"
                        y3="2.7696"
                        z3="-2.4047"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.0751"
                        y3="2.6283"
                        z3="0.3234"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.7364"
                        y3="-2.4973"
                        z3="-2.4200"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.0877"
                        y3="-0.0152"
                        z3="0.3453"/>
                  <atom elementType="As"
                        id="a14"
                        x3="-0.0177"
                        y3="0.1264"
                        z3="1.9218"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.0824"
                        y3="-0.9061"
                        z3="2.4989"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.3793"
                        y3="-0.0432"
                        z3="2.5121"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.6861"
                        y3="1.5475"
                        z3="2.2659"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1645"
                        y3="2.2495"
                        z3="1.8027"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7329"
                        y3="-1.3260"
                        z3="3.3122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2AsMo3O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.7338</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8569,.1539,-1.3896;1.0719,1.5187,-1.5582;-.7887,1.7366,-1.1433;-1.0575,-1.5964,-1.1106;.8366,-1.7304,-1.4733;1.9591,-.1779,-1.2383;-1.5652,-2.4358,.3067;3.0172,-.2838,-2.5995;3.0049,-.211,.1313;-1.3547,2.7696,-2.4047;-1.0751,2.6283,.3234;-1.7364,-2.4973,-2.42;.0877,-.0152,.3453;-.0177,.1264,1.9218;1.0824,-.9061,2.4989;-1.3793,-.0432,2.5121;.6861,1.5475,2.2659;.1645,2.2495,1.8027;.7329,-1.326,3.3122;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="3464" startLine="3462">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="3468" startLine="3466">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="3477" startLine="3470">
                     <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">Mar05-2024 06:28:44</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="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 06:28:43</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">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="As" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.As</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar05-2024 06:28:42</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">Arsenic</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3p</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">Mar05-2024 06:28:41</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:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.10487278</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.35887089</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07665319</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.35887089</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07665319</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.21903413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07154519</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.860791"
                                 y3="0.142264"
                                 z3="-1.458597"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.066034"
                                 y3="1.513812"
                                 z3="-1.622428"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.795896"
                                 y3="1.726982"
                                 z3="-1.210651"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.057037"
                                 y3="-1.605229"
                                 z3="-1.172784"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.837899"
                                 y3="-1.737557"
                                 z3="-1.532258"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.955197"
                                 y3="-0.181063"
                                 z3="-1.29622"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.565507"
                                 y3="-2.441251"
                                 z3="0.247139"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.016913"
                                 y3="-0.287017"
                                 z3="-2.655098"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.997107"
                                 y3="-0.209237"
                                 z3="0.077123"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.362973"
                                 y3="2.758439"
                                 z3="-2.472887"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.087693"
                                 y3="2.61548"
                                 z3="0.258315"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.731716"
                                 y3="-2.510286"
                                 z3="-2.481841"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.080806"
                                 y3="-0.019441"
                                 z3="0.284024"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.033825"
                                 y3="0.138462"
                                 z3="2.014814"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.149432"
                                 y3="-0.995627"
                                 z3="2.642808"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.598358"
                                 y3="-0.044085"
                                 z3="2.689584"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.740482"
                                 y3="1.674345"
                                 z3="2.385083"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.245794"
                                 y3="2.401879"
                                 z3="1.934005"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.815906"
                                 y3="-1.433578"
                                 z3="3.452614"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8608,.1423,-1.4586;1.066,1.5138,-1.6224;-.7959,1.727,-1.2107;-1.057,-1.6052,-1.1728;.8379,-1.7376,-1.5323;1.9552,-.1811,-1.2962;-1.5655,-2.4413,.2471;3.0169,-.287,-2.6551;2.9971,-.2092,.0771;-1.363,2.7584,-2.4729;-1.0877,2.6155,.2583;-1.7317,-2.5103,-2.4818;.0808,-.0194,.284;-.0338,.1385,2.0148;1.1494,-.9956,2.6428;-1.5984,-.0441,2.6896;.7405,1.6743,2.3851;.2458,2.4019,1.934;.8159,-1.4336,3.4526;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17590877</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09788872</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01746337</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09788872</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01746337</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04367524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01260917</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.861089"
                                 y3="0.145342"
                                 z3="-1.459695"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.068997"
                                 y3="1.512162"
                                 z3="-1.605917"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.794668"
                                 y3="1.727818"
                                 z3="-1.197682"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.062441"
                                 y3="-1.604907"
                                 z3="-1.179201"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.833529"
                                 y3="-1.738493"
                                 z3="-1.532779"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.953726"
                                 y3="-0.185636"
                                 z3="-1.286076"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.577726"
                                 y3="-2.443926"
                                 z3="0.236934"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.020201"
                                 y3="-0.287843"
                                 z3="-2.641599"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.989463"
                                 y3="-0.223286"
                                 z3="0.092264"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.355487"
                                 y3="2.767962"
                                 z3="-2.456995"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.090036"
                                 y3="2.604134"
                                 z3="0.275088"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.734822"
                                 y3="-2.503311"
                                 z3="-2.494173"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.073773"
                                 y3="-0.028497"
                                 z3="0.282988"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.046031"
                                 y3="0.134797"
                                 z3="2.012939"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.170923"
                                 y3="-0.976773"
                                 z3="2.635661"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.570366"
                                 y3="-0.052707"
                                 z3="2.68859"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.736188"
                                 y3="1.679924"
                                 z3="2.3693"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.230299"
                                 y3="2.378512"
                                 z3="1.89033"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.827338"
                                 y3="-1.39798"
                                 z3="3.452768"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8611,.1453,-1.4597;1.069,1.5122,-1.6059;-.7947,1.7278,-1.1977;-1.0624,-1.6049,-1.1792;.8335,-1.7385,-1.5328;1.9537,-.1856,-1.2861;-1.5777,-2.4439,.2369;3.0202,-.2878,-2.6416;2.9895,-.2233,.0923;-1.3555,2.768,-2.457;-1.09,2.6041,.2751;-1.7348,-2.5033,-2.4942;.0738,-.0285,.283;-.046,.1348,2.0129;1.1709,-.9768,2.6357;-1.5704,-.0527,2.6886;.7362,1.6799,2.3693;.2303,2.3785,1.8903;.8273,-1.398,3.4528;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17882817</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05171835</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00923720</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05171835</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00923720</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04145005</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00961837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.860714"
                                 y3="0.147152"
                                 z3="-1.457142"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.071383"
                                 y3="1.511093"
                                 z3="-1.593715"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.792974"
                                 y3="1.727789"
                                 z3="-1.184594"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.06478"
                                 y3="-1.604979"
                                 z3="-1.181383"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.831515"
                                 y3="-1.739087"
                                 z3="-1.533659"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.954006"
                                 y3="-0.188684"
                                 z3="-1.279641"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.583678"
                                 y3="-2.445338"
                                 z3="0.232974"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.022379"
                                 y3="-0.287434"
                                 z3="-2.63421"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.987611"
                                 y3="-0.233296"
                                 z3="0.099793"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.350793"
                                 y3="2.775236"
                                 z3="-2.439531"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.090385"
                                 y3="2.595397"
                                 z3="0.293145"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.73714"
                                 y3="-2.498723"
                                 z3="-2.499756"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.071492"
                                 y3="-0.035929"
                                 z3="0.280976"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.053788"
                                 y3="0.133044"
                                 z3="2.01051"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.18431"
                                 y3="-0.966011"
                                 z3="2.633615"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.550982"
                                 y3="-0.058409"
                                 z3="2.681998"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.731938"
                                 y3="1.688719"
                                 z3="2.354374"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.217248"
                                 y3="2.363849"
                                 z3="1.84888"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.825122"
                                 y3="-1.377096"
                                 z3="3.45011"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8607,.1472,-1.4571;1.0714,1.5111,-1.5937;-.793,1.7278,-1.1846;-1.0648,-1.605,-1.1814;.8315,-1.7391,-1.5337;1.954,-.1887,-1.2796;-1.5837,-2.4453,.233;3.0224,-.2874,-2.6342;2.9876,-.2333,.0998;-1.3508,2.7752,-2.4395;-1.0904,2.5954,.2931;-1.7371,-2.4987,-2.4998;.0715,-.0359,.281;-.0538,.133,2.0105;1.1843,-.966,2.6336;-1.551,-.0584,2.682;.7319,1.6887,2.3544;.2172,2.3638,1.8489;.8251,-1.3771,3.4501;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17978174</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01241136</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00262189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01241136</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00262189</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02278141</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00530388</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.859549"
                                 y3="0.147997"
                                 z3="-1.454318"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.072822"
                                 y3="1.511217"
                                 z3="-1.590452"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.790937"
                                 y3="1.727402"
                                 z3="-1.176199"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.063925"
                                 y3="-1.60473"
                                 z3="-1.178208"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.832227"
                                 y3="-1.73973"
                                 z3="-1.532373"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.955703"
                                 y3="-0.18947"
                                 z3="-1.278673"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.582405"
                                 y3="-2.44291"
                                 z3="0.237564"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.022547"
                                 y3="-0.287024"
                                 z3="-2.634749"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.991295"
                                 y3="-0.23554"
                                 z3="0.098977"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.348992"
                                 y3="2.778499"
                                 z3="-2.427643"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.088235"
                                 y3="2.591835"
                                 z3="0.304828"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.738416"
                                 y3="-2.498104"
                                 z3="-2.495965"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.074128"
                                 y3="-0.038559"
                                 z3="0.277019"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.056071"
                                 y3="0.134171"
                                 z3="2.007063"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.188544"
                                 y3="-0.963309"
                                 z3="2.634227"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.547819"
                                 y3="-0.062968"
                                 z3="2.675085"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.729487"
                                 y3="1.69665"
                                 z3="2.347189"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.208863"
                                 y3="2.357252"
                                 z3="1.826099"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.812502"
                                 y3="-1.375387"
                                 z3="3.443275"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8595,.148,-1.4543;1.0728,1.5112,-1.5905;-.7909,1.7274,-1.1762;-1.0639,-1.6047,-1.1782;.8322,-1.7397,-1.5324;1.9557,-.1895,-1.2787;-1.5824,-2.4429,.2376;3.0225,-.287,-2.6347;2.9913,-.2355,.099;-1.349,2.7785,-2.4276;-1.0882,2.5918,.3048;-1.7384,-2.4981,-2.496;.0741,-.0386,.277;-.0561,.1342,2.0071;1.1885,-.9633,2.6342;-1.5478,-.063,2.6751;.7295,1.6966,2.3472;.2089,2.3573,1.8261;.8125,-1.3754,3.4433;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17992156</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00675984</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00675984</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129591</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01372335</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00418357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.858516"
                                 y3="0.148237"
                                 z3="-1.454019"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.073256"
                                 y3="1.51201"
                                 z3="-1.589868"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.789734"
                                 y3="1.726581"
                                 z3="-1.170433"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.062127"
                                 y3="-1.604267"
                                 z3="-1.173517"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.833951"
                                 y3="-1.740349"
                                 z3="-1.530077"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.957272"
                                 y3="-0.189079"
                                 z3="-1.278174"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.581015"
                                 y3="-2.438807"
                                 z3="0.244273"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.022099"
                                 y3="-0.286298"
                                 z3="-2.635855"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.994872"
                                 y3="-0.234342"
                                 z3="0.09793"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.348366"
                                 y3="2.779651"
                                 z3="-2.419727"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.0876"
                                 y3="2.589223"
                                 z3="0.312684"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.738414"
                                 y3="-2.499481"
                                 z3="-2.489245"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.077077"
                                 y3="-0.038792"
                                 z3="0.272047"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.056078"
                                 y3="0.136311"
                                 z3="2.003344"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.189586"
                                 y3="-0.962686"
                                 z3="2.634702"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.54826"
                                 y3="-0.065151"
                                 z3="2.670074"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.729677"
                                 y3="1.701956"
                                 z3="2.342516"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.205315"
                                 y3="2.354541"
                                 z3="1.81284"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.798779"
                                 y3="-1.381966"
                                 z3="3.43325"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8585,.1482,-1.454;1.0733,1.512,-1.5899;-.7897,1.7266,-1.1704;-1.0621,-1.6043,-1.1735;.834,-1.7403,-1.5301;1.9573,-.1891,-1.2782;-1.581,-2.4388,.2443;3.0221,-.2863,-2.6359;2.9949,-.2343,.0979;-1.3484,2.7797,-2.4197;-1.0876,2.5892,.3127;-1.7384,-2.4995,-2.4892;.0771,-.0388,.272;-.0561,.1363,2.0033;1.1896,-.9627,2.6347;-1.5483,-.0652,2.6701;.7297,1.702,2.3425;.2053,2.3545,1.8128;.7988,-1.382,3.4333;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.17997430</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00490130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108868</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00490130</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108868</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01714749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00513966</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.857807"
                                 y3="0.147804"
                                 z3="-1.454969"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.072777"
                                 y3="1.513453"
                                 z3="-1.59228"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.78926"
                                 y3="1.725258"
                                 z3="-1.166832"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.059181"
                                 y3="-1.603415"
                                 z3="-1.166345"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.836832"
                                 y3="-1.740977"
                                 z3="-1.526544"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.958523"
                                 y3="-0.187409"
                                 z3="-1.277735"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.577353"
                                 y3="-2.432455"
                                 z3="0.254815"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.021123"
                                 y3="-0.285322"
                                 z3="-2.637071"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.997868"
                                 y3="-0.22942"
                                 z3="0.09725"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.349398"
                                 y3="2.779219"
                                 z3="-2.414722"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.087229"
                                 y3="2.586601"
                                 z3="0.317838"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.736913"
                                 y3="-2.503159"
                                 z3="-2.478303"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.080055"
                                 y3="-0.036229"
                                 z3="0.265564"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.054869"
                                 y3="0.139295"
                                 z3="1.998957"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.186766"
                                 y3="-0.96346"
                                 z3="2.634379"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.55039"
                                 y3="-0.063911"
                                 z3="2.663935"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.732235"
                                 y3="1.704038"
                                 z3="2.339012"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.206359"
                                 y3="2.355662"
                                 z3="1.808435"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.781632"
                                 y3="-1.398283"
                                 z3="3.417361"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8578,.1478,-1.455;1.0728,1.5135,-1.5923;-.7893,1.7253,-1.1668;-1.0592,-1.6034,-1.1663;.8368,-1.741,-1.5265;1.9585,-.1874,-1.2777;-1.5774,-2.4325,.2548;3.0211,-.2853,-2.6371;2.9979,-.2294,.0973;-1.3494,2.7792,-2.4147;-1.0872,2.5866,.3178;-1.7369,-2.5032,-2.4783;.0801,-.0362,.2656;-.0549,.1393,1.999;1.1868,-.9635,2.6344;-1.5504,-.0639,2.6639;.7322,1.704,2.339;.2064,2.3557,1.8084;.7816,-1.3983,3.4174;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.18002110</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00306838</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00102709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00306838</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00102709</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01270705</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00373625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.857592"
                                 y3="0.147359"
                                 z3="-1.456139"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.072213"
                                 y3="1.51453"
                                 z3="-1.593977"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.789264"
                                 y3="1.724192"
                                 z3="-1.164637"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.05713"
                                 y3="-1.602711"
                                 z3="-1.161203"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.838847"
                                 y3="-1.74135"
                                 z3="-1.524177"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.959069"
                                 y3="-0.186066"
                                 z3="-1.276725"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.574862"
                                 y3="-2.427851"
                                 z3="0.26235"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.020598"
                                 y3="-0.284531"
                                 z3="-2.636835"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.998994"
                                 y3="-0.225685"
                                 z3="0.098001"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.350397"
                                 y3="2.77874"
                                 z3="-2.411727"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.08719"
                                 y3="2.58446"
                                 z3="0.321036"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.735484"
                                 y3="-2.506062"
                                 z3="-2.47042"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.081486"
                                 y3="-0.034023"
                                 z3="0.260869"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.054077"
                                 y3="0.141363"
                                 z3="1.995917"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.184597"
                                 y3="-0.963533"
                                 z3="2.633627"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.551357"
                                 y3="-0.062032"
                                 z3="2.659809"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.73467"
                                 y3="1.704504"
                                 z3="2.336064"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.208301"
                                 y3="2.356832"
                                 z3="1.806258"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.770349"
                                 y3="-1.410845"
                                 z3="3.404654"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8576,.1474,-1.4561;1.0722,1.5145,-1.594;-.7893,1.7242,-1.1646;-1.0571,-1.6027,-1.1612;.8388,-1.7413,-1.5242;1.9591,-.1861,-1.2767;-1.5749,-2.4279,.2624;3.0206,-.2845,-2.6368;2.999,-.2257,.098;-1.3504,2.7787,-2.4117;-1.0872,2.5845,.321;-1.7355,-2.5061,-2.4704;.0815,-.034,.2609;-.0541,.1414,1.9959;1.1846,-.9635,2.6336;-1.5514,-.062,2.6598;.7347,1.7045,2.3361;.2083,2.3568,1.8063;.7703,-1.4108,3.4047;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.18003577</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00427506</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117423</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00427506</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117423</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01277965</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00398137</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.858627"
                                 y3="0.146093"
                                 z3="-1.458151"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.070657"
                                 y3="1.515956"
                                 z3="-1.595501"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.790991"
                                 y3="1.723054"
                                 z3="-1.164549"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.055459"
                                 y3="-1.602061"
                                 z3="-1.157057"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.840704"
                                 y3="-1.741199"
                                 z3="-1.521715"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.958165"
                                 y3="-0.183804"
                                 z3="-1.273794"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.57242"
                                 y3="-2.42428"
                                 z3="0.268556"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.020876"
                                 y3="-0.282872"
                                 z3="-2.633088"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.996577"
                                 y3="-0.22073"
                                 z3="0.102284"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.352918"
                                 y3="2.77763"
                                 z3="-2.411677"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.089457"
                                 y3="2.582429"
                                 z3="0.321431"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.732626"
                                 y3="-2.509643"
                                 z3="-2.464129"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.080047"
                                 y3="-0.030809"
                                 z3="0.257117"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.05409"
                                 y3="0.142731"
                                 z3="1.993904"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.181221"
                                 y3="-0.964233"
                                 z3="2.630345"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.551101"
                                 y3="-0.055701"
                                 z3="2.656714"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.74119"
                                 y3="1.700504"
                                 z3="2.332858"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.217351"
                                 y3="2.357763"
                                 z3="1.807322"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.762673"
                                 y3="-1.423539"
                                 z3="3.391875"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8586,.1461,-1.4582;1.0707,1.516,-1.5955;-.791,1.7231,-1.1645;-1.0555,-1.6021,-1.1571;.8407,-1.7412,-1.5217;1.9582,-.1838,-1.2738;-1.5724,-2.4243,.2686;3.0209,-.2829,-2.6331;2.9966,-.2207,.1023;-1.3529,2.7776,-2.4117;-1.0895,2.5824,.3214;-1.7326,-2.5096,-2.4641;.08,-.0308,.2571;-.0541,.1427,1.9939;1.1812,-.9642,2.6303;-1.5511,-.0557,2.6567;.7412,1.7005,2.3329;.2174,2.3578,1.8073;.7627,-1.4235,3.3919;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.18006966</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082177</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277993</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082177</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01951212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00622661</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.861169"
                                 y3="0.14364"
                                 z3="-1.460672"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.068133"
                                 y3="1.518003"
                                 z3="-1.597506"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.794374"
                                 y3="1.72152"
                                 z3="-1.165808"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.053474"
                                 y3="-1.601116"
                                 z3="-1.15198"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.842958"
                                 y3="-1.740742"
                                 z3="-1.518081"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.955615"
                                 y3="-0.180164"
                                 z3="-1.268012"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.568743"
                                 y3="-2.420013"
                                 z3="0.276463"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.022282"
                                 y3="-0.28039"
                                 z3="-2.624525"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.990163"
                                 y3="-0.213269"
                                 z3="0.111204"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.357501"
                                 y3="2.775759"
                                 z3="-2.413318"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.092998"
                                 y3="2.579904"
                                 z3="0.320132"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.727835"
                                 y3="-2.514981"
                                 z3="-2.456471"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.075693"
                                 y3="-0.025715"
                                 z3="0.252797"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.054531"
                                 y3="0.144222"
                                 z3="1.991885"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.176909"
                                 y3="-0.965782"
                                 z3="2.623149"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.550614"
                                 y3="-0.044288"
                                 z3="2.652789"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.75309"
                                 y3="1.693256"
                                 z3="2.327448"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.233102"
                                 y3="2.35929"
                                 z3="1.810888"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.755067"
                                 y3="-1.441842"
                                 z3="3.372363"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8612,.1436,-1.4607;1.0681,1.518,-1.5975;-.7944,1.7215,-1.1658;-1.0535,-1.6011,-1.152;.843,-1.7407,-1.5181;1.9556,-.1802,-1.268;-1.5687,-2.42,.2765;3.0223,-.2804,-2.6245;2.9902,-.2133,.1112;-1.3575,2.7758,-2.4133;-1.093,2.5799,.3201;-1.7278,-2.515,-2.4565;.0757,-.0257,.2528;-.0545,.1442,1.9919;1.1769,-.9658,2.6231;-1.5506,-.0443,2.6528;.7531,1.6933,2.3274;.2331,2.3593,1.8109;.7551,-1.4418,3.3724;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.18011463</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00124773</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035378</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00124773</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035378</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00158860</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.861495"
                                 y3="0.143351"
                                 z3="-1.460595"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.06787"
                                 y3="1.518201"
                                 z3="-1.597832"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.794704"
                                 y3="1.721375"
                                 z3="-1.165877"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.053241"
                                 y3="-1.601055"
                                 z3="-1.151587"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.843178"
                                 y3="-1.740662"
                                 z3="-1.517898"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.955334"
                                 y3="-0.179771"
                                 z3="-1.267521"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.568149"
                                 y3="-2.419782"
                                 z3="0.277118"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.022474"
                                 y3="-0.280094"
                                 z3="-2.623698"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.989491"
                                 y3="-0.212526"
                                 z3="0.11201"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.358113"
                                 y3="2.77555"
                                 z3="-2.41336"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.093067"
                                 y3="2.579741"
                                 z3="0.320061"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.727377"
                                 y3="-2.51546"
                                 z3="-2.455857"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.075268"
                                 y3="-0.025303"
                                 z3="0.252422"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.054578"
                                 y3="0.144308"
                                 z3="1.991692"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.176401"
                                 y3="-0.966126"
                                 z3="2.622611"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.550718"
                                 y3="-0.043025"
                                 z3="2.652265"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.754388"
                                 y3="1.692588"
                                 z3="2.326877"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.234691"
                                 y3="2.359331"
                                 z3="1.811078"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.754121"
                                 y3="-1.443351"
                                 z3="3.370838"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8615,.1434,-1.4606;1.0679,1.5182,-1.5978;-.7947,1.7214,-1.1659;-1.0532,-1.6011,-1.1516;.8432,-1.7407,-1.5179;1.9553,-.1798,-1.2675;-1.5681,-2.4198,.2771;3.0225,-.2801,-2.6237;2.9895,-.2125,.112;-1.3581,2.7755,-2.4134;-1.0931,2.5797,.3201;-1.7274,-2.5155,-2.4559;.0753,-.0253,.2524;-.0546,.1443,1.9917;1.1764,-.9661,2.6226;-1.5507,-.043,2.6523;.7544,1.6926,2.3269;.2347,2.3593,1.8111;.7541,-1.4434,3.3708;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.18011543</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00112928</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035360</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00112928</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035360</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00374814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00166259</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.862842"
                                 y3="0.142444"
                                 z3="-1.458709"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.067174"
                                 y3="1.51863"
                                 z3="-1.599658"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.795423"
                                 y3="1.72104"
                                 z3="-1.165939"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-1.052436"
                                 y3="-1.60089"
                                 z3="-1.150764"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.843664"
                                 y3="-1.740302"
                                 z3="-1.518363"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.954391"
                                 y3="-0.178612"
                                 z3="-1.266423"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.565177"
                                 y3="-2.419744"
                                 z3="0.278773"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.023397"
                                 y3="-0.279367"
                                 z3="-2.62122"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.9872"
                                 y3="-0.210461"
                                 z3="0.114197"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.360509"
                                 y3="2.774722"
                                 z3="-2.413118"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.091112"
                                 y3="2.580134"
                                 z3="0.319874"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.726407"
                                 y3="-2.516596"
                                 z3="-2.454348"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.074138"
                                 y3="-0.024396"
                                 z3="0.251437"/>
                           <atom elementType="As"
                                 id="a14"
                                 x3="-0.054581"
                                 y3="0.144339"
                                 z3="1.991068"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.175083"
                                 y3="-0.967613"
                                 z3="2.621709"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.551656"
                                 y3="-0.039471"
                                 z3="2.650079"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.75811"
                                 y3="1.691333"
                                 z3="2.325224"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.237983"
                                 y3="2.359202"
                                 z3="1.811546"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.750773"
                                 y3="-1.447099"
                                 z3="3.367381"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                        </bondArray>
                        <formula concise="H2AsMo3O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">570.7338</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8628,.1424,-1.4587;1.0672,1.5186,-1.5997;-.7954,1.721,-1.1659;-1.0524,-1.6009,-1.1508;.8437,-1.7403,-1.5184;1.9544,-.1786,-1.2664;-1.5652,-2.4197,.2788;3.0234,-.2794,-2.6212;2.9872,-.2105,.1142;-1.3605,2.7747,-2.4131;-1.0911,2.5801,.3199;-1.7264,-2.5166,-2.4543;.0741,-.0244,.2514;-.0546,.1443,1.9911;1.1751,-.9676,2.6217;-1.5517,-.0395,2.6501;.7581,1.6913,2.3252;.238,2.3592,1.8115;.7508,-1.4471,3.3674;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.18011812</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080013</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027449</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080013</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00027449</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00228755</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00096696</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <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">-1</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O Mo Mo O Mo O O O O O O O As O O O H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="19">15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 74.92159600 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">7962.9814 8830.7328 8884.4985</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">44.951</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">34.790</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">77.588</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">157.328</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">50.972</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">52.750</scalar>
                           </list>
                           <list cmlx:templateRef="heat">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">66.944</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">72.906</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">1546.06</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">291.29</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">1917.52</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.697504</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="51">-6.188 42.750 51.532 57.258 65.460 73.194 108.301 115.097 118.817 130.250 146.592 148.611 150.951 176.151 182.237 190.560 192.377 201.359 241.862 243.746 253.105 263.889 270.055 271.735 300.350 334.201 337.672 355.460 388.364 401.963 444.931 492.194 535.321 539.322 564.157 641.488 659.464 687.962 691.226 696.106 880.845 902.741 904.057 910.689 925.501 933.380 950.202 1047.335 1096.296 3453.754 3611.720</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O Mo Mo O Mo O O O O O O O As O O O H H</array>
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0.759</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="51"
                            units="nonsi:cm-1">-6.187797 42.749699 51.532352 57.258080 65.459548 73.194198 108.300851 115.097166 118.817201 130.250474 146.592456 148.611427 150.950648 176.150914 182.236555 190.559567 192.377377 201.359286 241.861935 243.745809 253.105444 263.888623 270.054505 271.735264 300.350017 334.200923 337.672087 355.460460 388.364169 401.962912 444.931381 492.193821 535.321070 539.322438 564.157264 641.488098 659.463860 687.961514 691.225896 696.106258 880.845220 902.740629 904.057475 910.688908 925.501442 933.380120 950.201826 1047.335033 1096.295813 3453.754413 3611.720440</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="51"
                            units="nonsi2:1e-40.esu2.cm2">0.000000 57.381086 1748.165068 565.312331 65.647295 73.635784 67.481549 128.544719 115.059702 1234.308714 12.747365 110.440153 9.727751 220.201300 303.159017 585.005480 666.332715 296.768619 494.246261 114.909841 995.648219 1042.622448 92.899620 1003.254059 407.534062 422.827224 315.872351 138.513228 808.910863 508.813079 1905.587026 1154.923472 386.408472 914.567391 65.598044 704.863840 459.323059 3912.240251 9871.561650 9534.601761 1985.266850 997.472310 1310.573439 1994.928325 1945.673156 1425.171136 56.686972 504.660286 796.144217 378.485174 223.939265</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="51"
                            units="nonsi2:km.mole-1">0.000000 0.614865 22.580860 8.113408 1.077129 1.350964 1.831871 3.708489 3.426736 40.297785 0.468393 4.113934 0.368066 9.722610 13.847904 27.942725 32.130923 14.978479 29.963255 7.020571 63.166306 68.964534 6.288447 68.333710 30.681009 35.420008 26.735287 12.341292 78.744076 51.265160 212.520043 142.484439 51.848840 123.635239 9.276180 113.337050 75.925440 674.633232 1710.345827 1663.627791 438.325325 225.705378 296.985656 455.381532 451.362067 333.429204 13.501350 132.483816 218.774938 327.656203 202.732065</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="1"
                               units="nonsi:cm-1">-6.188</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="1"
                               units="nonsi:cm-1">92.241</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="1"
                               units="nonsi:hartree">0.069</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="1"
                               units="nonsi:hartree">0.177</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="1"
                               units="nonsi:hartree">0.177</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="1"
                               units="nonsi2:km.mol-1">65.704</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="1"
                               units="nonsi:hartree">0.00498256</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="1"
                               units="nonsi:hartree">15.474095</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">7962.9814 8830.7328 8884.4985</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">44.951</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">34.790</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">81.200</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">160.940</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">51.574</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">53.352</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">68.899</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">74.860</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.862842"
                        y3="0.142444"
                        z3="-1.458709"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.067174"
                        y3="1.51863"
                        z3="-1.599658"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.795423"
                        y3="1.72104"
                        z3="-1.165939"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-1.052436"
                        y3="-1.60089"
                        z3="-1.150764"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.843664"
                        y3="-1.740302"
                        z3="-1.518363"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="1.954391"
                        y3="-0.178612"
                        z3="-1.266423"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.565177"
                        y3="-2.419744"
                        z3="0.278773"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.023397"
                        y3="-0.279367"
                        z3="-2.62122"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.9872"
                        y3="-0.210461"
                        z3="0.114197"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.360509"
                        y3="2.774722"
                        z3="-2.413118"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.091112"
                        y3="2.580134"
                        z3="0.319874"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.726407"
                        y3="-2.516596"
                        z3="-2.454348"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.074138"
                        y3="-0.024396"
                        z3="0.251437"/>
                  <atom elementType="As"
                        id="a14"
                        x3="-0.054581"
                        y3="0.144339"
                        z3="1.991068"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.175083"
                        y3="-0.967613"
                        z3="2.621709"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.551656"
                        y3="-0.039471"
                        z3="2.650079"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.75811"
                        y3="1.691333"
                        z3="2.325224"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.237983"
                        y3="2.359202"
                        z3="1.811546"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.750773"
                        y3="-1.447099"
                        z3="3.367381"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2AsMo3O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">570.7338</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/AsH2O4.3Mo.9O/c2-1(3,4)5;;;;;;;;;;;;/h2-3H;;;;;;;;;;;;/rAsH2O4.Mo3O9/c2-1(3,4)5;4-1(5)10-2(6,7)12-3(8,9)11-1/h2-3H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,13,16;3;4;6;1;2;5;7;8;9;10;11;12/E:(2,3)(4,5);;;;;;;;;;;;/CRV:1.4,4.1,5.1;;;;;;;;;;;;/rA:19nOOMoMoOMoO1O1O1O1O1O1O1As4OO1OHH/rB:;s1s2;s1;s4;s2s5;s4;s6;s6;s3;s3;s4;;s13;s14;s14;s14;s17;s15;/rC:-1.8628,.1424,-1.4587;1.0672,1.5186,-1.5997;-.7954,1.721,-1.1659;-1.0524,-1.6009,-1.1508;.8437,-1.7403,-1.5184;1.9544,-.1786,-1.2664;-1.5652,-2.4197,.2788;3.0234,-.2794,-2.6212;2.9872,-.2105,.1142;-1.3605,2.7747,-2.4131;-1.0911,2.5801,.3199;-1.7264,-2.5166,-2.4543;.0741,-.0244,.2514;-.0546,.1443,1.9911;1.1751,-.9676,2.6217;-1.5517,-.0395,2.6501;.7581,1.6913,2.3252;.238,2.3592,1.8115;.7508,-1.4471,3.3674;/R:/0/N:14,15,17,13,16;3,4,6,10,11,7,12,8,9,1,2,5/E:(2,3)(4,5);(1,2,3)(4,5,6,7,8,9)(10,11,12)/CRV:1.4,4.1,5.1;4.1,5.1,6.1,7.1,8.1,9.1</scalar>
               </formula>
            </molecule>
            <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">60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79</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">-8.076 -8.061 -8.010 -7.675 -7.649 -7.487 -7.383 -7.372 -7.074 -6.946 -4.214 -3.941 -3.776 -3.689 -3.265 -3.248 -2.516 -2.198 -2.044 -2.022</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">0.00000000027376</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00014480771413</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00007130100090</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O Mo Mo O Mo O O O O O O O As O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.9305 -0.9328 2.2490 2.2286 -0.9334 2.2382 -0.6908 -0.6799 -0.6869 -0.6792 -0.7495 -0.6818 -1.0915 1.9543 -0.6927 -0.8615 -0.7091 0.3242 0.3253</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="19">1.9528 1.9533 1.9552 1.9589 1.9526 1.9553 1.9840 1.9800 1.9835 1.9808 1.9819 1.9792 1.9212 0.9446 1.9014 1.9668 1.8991 0.5592 0.5851</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="19">4.9471 4.9486 6.1222 6.1214 4.9500 6.1167 4.6718 4.6661 4.6685 4.6645 4.7336 4.6689 5.1399 1.5534 4.7539 4.8608 4.7726 0.1166 0.0895</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="19">0.0306 0.0308 3.6736 3.6912 0.0308 3.6898 0.0350 0.0338 0.0350 0.0339 0.0339 0.0336 0.0304 10.5476 0.0374 0.0340 0.0373 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="19">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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O Mo Mo O Mo O O O O O O O As O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="19">-1.190515 -1.189907 3.091425 3.086671 -1.189854 3.089162 -0.977497 -0.961341 -0.966232 -0.958874 -0.971572 -0.963868 -1.238638 2.299952 -0.569827 -0.983470 -0.595437 0.077449 0.112373</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="19">-0.957984 -0.949111 2.312403 2.314198 -0.954470 2.318636 -0.722932 -0.718332 -0.710757 -0.706200 -0.751652 -0.720814 -0.980357 1.695968 -0.665789 -0.850654 -0.695055 0.357959 0.384943</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="19">-1.013297 -1.008801 2.355465 2.321264 -1.020338 2.318357 -0.712597 -0.694175 -0.706495 -0.676776 -0.836928 -0.695662 -0.892405 1.610019 -0.525445 -0.809631 -0.830382 0.527324 0.290502</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.46349598 0.08377009 1.73709289</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">2.27295614</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.11342976 -1.82745903 6.59630813 7.82578289 -6.01917962 0.28764686</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-106.2704</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">137.8829</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-58.2623</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-112.0362</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-2.2722</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-140.9582</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:28:41  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:28:41  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:28:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:28:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Arsenic (TZP, 3p frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:28:43  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:28:43  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:28:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Mar05-2024 06:28:44  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">Mar05-2024 06:28:45  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-1</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.10487278</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17590877</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17882817</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17978174</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17992156</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.17997430</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18002110</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18003577</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18006966</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18011463</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18011543</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5.18011812</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
