<?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">Feb11-2023 05:01:06</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Phosphorus (TZP, 1s frozen)</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>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.0971"
                        y3="-3.5703"
                        z3="0.0687"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.9164"
                        y3="-2.5935"
                        z3="-0.1500"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="0.0971"
                        y3="3.5703"
                        z3="0.0687"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-2.1585"
                        y3="0.0000"
                        z3="2.8465"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="3.0434"
                        y3="-1.8693"
                        z3="0.0687"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="1.0792"
                        y3="1.8693"
                        z3="2.8465"/>
                  <atom elementType="Mo"
                        id="a7"
                        x3="-3.1406"
                        y3="1.7010"
                        z3="0.0687"/>
                  <atom elementType="O" id="a8" x3="1.4974" y3="2.5935" z3="4.6852"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.7043"
                        y3="2.9610"
                        z3="-0.1500"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="-3.1406"
                        y3="-1.7010"
                        z3="0.0687"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="1.0792"
                        y3="-1.8693"
                        z3="2.8465"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="3.0434"
                        y3="1.8693"
                        z3="0.0687"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.8297"
                        y3="-1.4370"
                        z3="0.5867"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.0000"
                        y3="0.0000"
                        z3="-1.7600"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.8297"
                        y3="1.4370"
                        z3="0.5867"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.6593"
                        y3="0.0000"
                        z3="0.5867"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-2.4509"
                        y3="-1.6218"
                        z3="-1.7330"/>
                  <atom elementType="O"
                        id="a18"
                        x3="3.3872"
                        y3="0.0000"
                        z3="0.4088"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-2.4509"
                        y3="1.6218"
                        z3="-1.7330"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.5145"
                        y3="0.0000"
                        z3="3.0572"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.6300"
                        y3="1.3116"
                        z3="-1.7330"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-0.7573"
                        y3="-1.3116"
                        z3="3.0572"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-0.1791"
                        y3="2.9334"
                        z3="-1.7330"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.6936"
                        y3="-2.9334"
                        z3="0.4088"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-1.6936"
                        y3="2.9334"
                        z3="0.4088"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-0.1791"
                        y3="-2.9334"
                        z3="-1.7330"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-0.7573"
                        y3="1.3116"
                        z3="3.0572"/>
                  <atom elementType="O"
                        id="a28"
                        x3="2.6300"
                        y3="-1.3116"
                        z3="-1.7330"/>
                  <atom elementType="O"
                        id="a29"
                        x3="2.7941"
                        y3="-2.1450"
                        z3="1.9757"/>
                  <atom elementType="O"
                        id="a30"
                        x3="4.9164"
                        y3="2.5935"
                        z3="-0.1500"/>
                  <atom elementType="O"
                        id="a31"
                        x3="2.7941"
                        y3="2.1450"
                        z3="1.9757"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-4.0325"
                        y3="0.0000"
                        z3="-0.2244"/>
                  <atom elementType="O"
                        id="a33"
                        x3="0.4605"
                        y3="-3.4922"
                        z3="1.9757"/>
                  <atom elementType="O"
                        id="a34"
                        x3="2.0162"
                        y3="3.4922"
                        z3="-0.2244"/>
                  <atom elementType="O"
                        id="a35"
                        x3="-3.2546"
                        y3="-1.3473"
                        z3="1.9757"/>
                  <atom elementType="P"
                        id="a36"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a37"
                        x3="-4.7043"
                        y3="-2.9610"
                        z3="-0.1500"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-3.2546"
                        y3="1.3473"
                        z3="1.9757"/>
                  <atom elementType="O"
                        id="a39"
                        x3="2.0162"
                        y3="-3.4922"
                        z3="-0.2244"/>
                  <atom elementType="O"
                        id="a40"
                        x3="0.4605"
                        y3="3.4922"
                        z3="1.9757"/>
                  <atom elementType="O"
                        id="a41"
                        x3="-0.2122"
                        y3="-5.5545"
                        z3="-0.1500"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.4974"
                        y3="-2.5935"
                        z3="4.6852"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-0.2122"
                        y3="5.5545"
                        z3="-0.1500"/>
                  <atom elementType="O"
                        id="a44"
                        x3="-2.9947"
                        y3="0.0000"
                        z3="4.6852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="Mo9O34P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1438.4133609999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0971,-3.5703,.0687;4.9164,-2.5935,-.15;.0971,3.5703,.0687;-2.1585,0,2.8465;3.0434,-1.8693,.0687;1.0792,1.8693,2.8465;-3.1406,1.701,.0687;1.4974,2.5935,4.6852;-4.7043,2.961,-.15;-3.1406,-1.701,.0687;1.0792,-1.8693,2.8465;3.0434,1.8693,.0687;.8297,-1.437,.5867;0,0,-1.76;.8297,1.437,.5867;-1.6593,0,.5867;-2.4509,-1.6218,-1.733;3.3872,0,.4088;-2.4509,1.6218,-1.733;1.5145,0,3.0572;2.63,1.3116,-1.733;-.7573,-1.3116,3.0572;-.1791,2.9334,-1.733;-1.6936,-2.9334,.4088;-1.6936,2.9334,.4088;-.1791,-2.9334,-1.733;-.7573,1.3116,3.0572;2.63,-1.3116,-1.733;2.7941,-2.145,1.9757;4.9164,2.5935,-.15;2.7941,2.145,1.9757;-4.0325,0,-.2244;.4605,-3.4922,1.9757;2.0162,3.4922,-.2244;-3.2546,-1.3473,1.9757;;-4.7043,-2.961,-.15;-3.2546,1.3473,1.9757;2.0162,-3.4922,-.2244;.4605,3.4922,1.9757;-.2122,-5.5545,-.15;1.4974,-2.5935,4.6852;-.2122,5.5545,-.15;-2.9947,0,4.6852;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2699" startLine="2697">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2703" startLine="2701">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2712" startLine="2705">
                     <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="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">Feb11-2023 05:01:04</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="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">Feb11-2023 05:01:05</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="P" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.P</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Feb11-2023 05:01:03</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">Phosphorus</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</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">-13.66319987</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27804016</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">0.10103331</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">0.27804016</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10103331</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13518585</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">0.04972371</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="Mo"
                                 id="a1"
                                 x3="0.097155"
                                 y3="-3.578142"
                                 z3="0.050929"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.810963"
                                 y3="-2.581445"
                                 z3="-0.092956"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.097155"
                                 y3="3.578142"
                                 z3="0.050929"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.148616"
                                 y3="0.0000"
                                 z3="2.821245"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.050184"
                                 y3="-1.87321"
                                 z3="0.050929"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.074308"
                                 y3="1.860756"
                                 z3="2.821245"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.147339"
                                 y3="1.704932"
                                 z3="0.050929"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.453843"
                                 y3="2.518131"
                                 z3="4.550056"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.641078"
                                 y3="2.875694"
                                 z3="-0.092956"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.147339"
                                 y3="-1.704932"
                                 z3="0.050929"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.074308"
                                 y3="-1.860756"
                                 z3="2.821245"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.050184"
                                 y3="1.87321"
                                 z3="0.050929"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.803837"
                                 y3="-1.392287"
                                 z3="0.543988"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-1.641461"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.803837"
                                 y3="1.392287"
                                 z3="0.543988"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.607674"
                                 y3="-0.0000"
                                 z3="0.543988"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.582508"
                                 y3="-1.624333"
                                 z3="-1.695004"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.399971"
                                 y3="-0.0000"
                                 z3="0.40453"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.582508"
                                 y3="1.624333"
                                 z3="-1.695004"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.511577"
                                 y3="-0.0000"
                                 z3="3.02915"/>
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                                 id="a21"
                                 x3="2.697968"
                                 y3="1.424351"
                                 z3="-1.695004"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.755788"
                                 y3="-1.309064"
                                 z3="3.02915"/>
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                                 x3="-0.11546"
                                 y3="3.048684"
                                 z3="-1.695004"/>
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                                 z3="0.40453"/>
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                                 x3="-1.699986"
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                                 z3="0.40453"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.11546"
                                 y3="-3.048684"
                                 z3="-1.695004"/>
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                                 id="a27"
                                 x3="-0.755788"
                                 y3="1.309064"
                                 z3="3.02915"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.697968"
                                 y3="-1.424351"
                                 z3="-1.695004"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.781733"
                                 y3="-2.130479"
                                 z3="1.991459"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.810963"
                                 y3="2.581445"
                                 z3="-0.092956"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.781733"
                                 y3="2.130479"
                                 z3="1.991459"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.058652"
                                 y3="0.0000"
                                 z3="-0.190933"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.454182"
                                 y3="-3.474291"
                                 z3="1.991459"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.029326"
                                 y3="3.514895"
                                 z3="-0.190933"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.235915"
                                 y3="-1.343812"
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                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.070858"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.641078"
                                 y3="-2.875694"
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                                 id="a38"
                                 x3="-3.235915"
                                 y3="1.343812"
                                 z3="1.991459"/>
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                                 id="a39"
                                 x3="2.029326"
                                 y3="-3.514895"
                                 z3="-0.190933"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.454182"
                                 y3="3.474291"
                                 z3="1.991459"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.169885"
                                 y3="-5.457139"
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                                 id="a43"
                                 x3="-0.169885"
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                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.907687"
                                 y3="0.0000"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0972,-3.5781,.0509;4.811,-2.5814,-.093;.0972,3.5781,.0509;-2.1486,0,2.8212;3.0502,-1.8732,.0509;1.0743,1.8608,2.8212;-3.1473,1.7049,.0509;1.4538,2.5181,4.5501;-4.6411,2.8757,-.093;-3.1473,-1.7049,.0509;1.0743,-1.8608,2.8212;3.0502,1.8732,.0509;.8038,-1.3923,.544;0,0,-1.6415;.8038,1.3923,.544;-1.6077,0,.544;-2.5825,-1.6243,-1.695;3.4,0,.4045;-2.5825,1.6243,-1.695;1.5116,0,3.0292;2.698,1.4244,-1.695;-.7558,-1.3091,3.0292;-.1155,3.0487,-1.695;-1.7,-2.9445,.4045;-1.7,2.9445,.4045;-.1155,-3.0487,-1.695;-.7558,1.3091,3.0292;2.698,-1.4244,-1.695;2.7817,-2.1305,1.9915;4.811,2.5814,-.093;2.7817,2.1305,1.9915;-4.0587,0,-.1909;.4542,-3.4743,1.9915;2.0293,3.5149,-.1909;-3.2359,-1.3438,1.9915;0,0,-.0709;-4.6411,-2.8757,-.093;-3.2359,1.3438,1.9915;2.0293,-3.5149,-.1909;.4542,3.4743,1.9915;-.1699,-5.4571,-.093;1.4538,-2.5181,4.5501;-.1699,5.4571,-.093;-2.9077,0,4.5501;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-13.99107336</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17763245</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">0.06993648</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">0.17763245</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06993648</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24358657</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">0.07887694</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>
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                                 id="a1"
                                 x3="0.093462"
                                 y3="-3.589763"
                                 z3="0.00416"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.605754"
                                 y3="-2.536194"
                                 z3="-0.011205"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.093462"
                                 y3="3.589763"
                                 z3="0.00416"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.162287"
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                                 z3="2.791071"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.062095"
                                 y3="-1.875822"
                                 z3="0.00416"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.081144"
                                 y3="1.872596"
                                 z3="2.791071"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.155557"
                                 y3="1.713941"
                                 z3="0.00416"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.394281"
                                 y3="2.414966"
                                 z3="4.306469"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.499286"
                                 y3="2.720603"
                                 z3="-0.011205"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.155557"
                                 y3="-1.713941"
                                 z3="0.00416"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.081144"
                                 y3="-1.872596"
                                 z3="2.791071"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.062095"
                                 y3="1.875822"
                                 z3="0.00416"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.747434"
                                 y3="-1.294594"
                                 z3="0.482512"/>
                           <atom elementType="O"
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                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-1.408372"/>
                           <atom elementType="O"
                                 id="a15"
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                                 y3="1.294594"
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                           <atom elementType="O"
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                                 x3="-1.494868"
                                 y3="-0.0000"
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                                 y3="-1.650214"
                                 z3="-1.633053"/>
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                                 id="a20"
                                 x3="1.514448"
                                 y3="-0.0000"
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                           <atom elementType="O"
                                 id="a21"
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                                 y3="1.52939"
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                                 x3="-0.757224"
                                 y3="-1.311551"
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                                 x3="-0.069757"
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                                 y3="-2.973855"
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                                 id="a25"
                                 x3="-1.716956"
                                 y3="2.973855"
                                 z3="0.414301"/>
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                                 id="a26"
                                 x3="-0.069757"
                                 y3="-3.179604"
                                 z3="-1.633053"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.757224"
                                 y3="1.311551"
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                                 x3="2.788497"
                                 y3="-1.52939"
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                           <atom elementType="O"
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                                 x3="2.774304"
                                 y3="-2.124706"
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                           <atom elementType="O"
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                                 x3="4.605754"
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                                 z3="-0.011205"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.774304"
                                 y3="2.124706"
                                 z3="2.016541"/>
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                                 id="a32"
                                 x3="-4.103965"
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                                 z3="-0.127042"/>
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                                 id="a33"
                                 x3="0.452898"
                                 y3="-3.464971"
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                           <atom elementType="O"
                                 id="a34"
                                 x3="2.051983"
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                                 z3="-0.127042"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.227202"
                                 y3="-1.340265"
                                 z3="2.016541"/>
                           <atom elementType="P"
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                                 x3="0.0000"
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                                 z3="-0.148963"/>
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                                 id="a37"
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                                 id="a38"
                                 x3="-3.227202"
                                 y3="1.340265"
                                 z3="2.016541"/>
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                                 id="a39"
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                           <atom elementType="O"
                                 id="a40"
                                 x3="0.452898"
                                 y3="3.464971"
                                 z3="2.016541"/>
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                                 id="a41"
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                                 id="a42"
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                                 id="a44"
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                        <bondArray>
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                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
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                           <bond atomRefs2="a2 a5" order="S"/>
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                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0935,-3.5898,.0042;4.6058,-2.5362,-.0112;.0935,3.5898,.0042;-2.1623,0,2.7911;3.0621,-1.8758,.0042;1.0811,1.8726,2.7911;-3.1556,1.7139,.0042;1.3943,2.415,4.3065;-4.4993,2.7206,-.0112;-3.1556,-1.7139,.0042;1.0811,-1.8726,2.7911;3.0621,1.8758,.0042;.7474,-1.2946,.4825;0,0,-1.4084;.7474,1.2946,.4825;-1.4949,0,.4825;-2.7187,-1.6502,-1.6331;3.4339,0,.4143;-2.7187,1.6502,-1.6331;1.5144,0,2.995;2.7885,1.5294,-1.6331;-.7572,-1.3116,2.995;-.0698,3.1796,-1.6331;-1.717,-2.9739,.4143;-1.717,2.9739,.4143;-.0698,-3.1796,-1.6331;-.7572,1.3116,2.995;2.7885,-1.5294,-1.6331;2.7743,-2.1247,2.0165;4.6058,2.5362,-.0112;2.7743,2.1247,2.0165;-4.104,0,-.127;.4529,-3.465,2.0165;2.052,3.5541,-.127;-3.2272,-1.3403,2.0165;0,0,-.149;-4.4993,-2.7206,-.0112;-3.2272,1.3403,2.0165;2.052,-3.5541,-.127;.4529,3.465,2.0165;-.1065,-5.2568,-.0112;1.3943,-2.415,4.3065;-.1065,5.2568,-.0112;-2.7886,0,4.3065;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-13.93580648</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">1.02186875</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">0.14497769</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">1.02186875</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14497769</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30001076</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">0.04249499</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="Mo"
                                 id="a1"
                                 x3="0.093647"
                                 y3="-3.587219"
                                 z3="0.016546"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.701151"
                                 y3="-2.559604"
                                 z3="-0.024043"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.093647"
                                 y3="3.587219"
                                 z3="0.016546"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.164002"
                                 y3="0.0000"
                                 z3="2.807456"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.0598"
                                 y3="-1.87471"
                                 z3="0.016546"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.082001"
                                 y3="1.87408"
                                 z3="2.807456"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.153446"
                                 y3="1.712509"
                                 z3="0.016546"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.421773"
                                 y3="2.462583"
                                 z3="4.434187"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.567258"
                                 y3="2.791514"
                                 z3="-0.024043"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.153446"
                                 y3="-1.712509"
                                 z3="0.016546"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.082001"
                                 y3="-1.87408"
                                 z3="2.807456"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.0598"
                                 y3="1.87471"
                                 z3="0.016546"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.761796"
                                 y3="-1.319469"
                                 z3="0.505644"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-1.708382"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.761796"
                                 y3="1.319469"
                                 z3="0.505644"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.523591"
                                 y3="-0.0000"
                                 z3="0.505644"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.68015"
                                 y3="-1.635979"
                                 z3="-1.680252"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.428546"
                                 y3="-0.0000"
                                 z3="0.419072"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.68015"
                                 y3="1.635979"
                                 z3="-1.680252"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.515464"
                                 y3="-0.0000"
                                 z3="3.013809"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.756874"
                                 y3="1.503089"
                                 z3="-1.680252"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.757732"
                                 y3="-1.31243"
                                 z3="3.013809"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.076724"
                                 y3="3.139068"
                                 z3="-1.680252"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.714273"
                                 y3="-2.969208"
                                 z3="0.419072"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.714273"
                                 y3="2.969208"
                                 z3="0.419072"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.076724"
                                 y3="-3.139068"
                                 z3="-1.680252"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.757732"
                                 y3="1.31243"
                                 z3="3.013809"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.756874"
                                 y3="-1.503089"
                                 z3="-1.680252"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.783831"
                                 y3="-2.127652"
                                 z3="2.01638"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.701151"
                                 y3="2.559604"
                                 z3="-0.024043"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.783831"
                                 y3="2.127652"
                                 z3="2.01638"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.102209"
                                 y3="0.0000"
                                 z3="-0.1278"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.450685"
                                 y3="-3.474694"
                                 z3="2.01638"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.051104"
                                 y3="3.552617"
                                 z3="-0.1278"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.234516"
                                 y3="-1.347042"
                                 z3="2.01638"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.132147"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.567258"
                                 y3="-2.791514"
                                 z3="-0.024043"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.234516"
                                 y3="1.347042"
                                 z3="2.01638"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.051104"
                                 y3="-3.552617"
                                 z3="-0.1278"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.450685"
                                 y3="3.474694"
                                 z3="2.01638"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.133893"
                                 y3="-5.351118"
                                 z3="-0.024043"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.421773"
                                 y3="-2.462583"
                                 z3="4.434187"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.133893"
                                 y3="5.351118"
                                 z3="-0.024043"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.843546"
                                 y3="0.0000"
                                 z3="4.434187"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0936,-3.5872,.0165;4.7012,-2.5596,-.024;.0936,3.5872,.0165;-2.164,0,2.8075;3.0598,-1.8747,.0165;1.082,1.8741,2.8075;-3.1534,1.7125,.0165;1.4218,2.4626,4.4342;-4.5673,2.7915,-.024;-3.1534,-1.7125,.0165;1.082,-1.8741,2.8075;3.0598,1.8747,.0165;.7618,-1.3195,.5056;0,0,-1.7084;.7618,1.3195,.5056;-1.5236,0,.5056;-2.6801,-1.636,-1.6803;3.4285,0,.4191;-2.6801,1.636,-1.6803;1.5155,0,3.0138;2.7569,1.5031,-1.6803;-.7577,-1.3124,3.0138;-.0767,3.1391,-1.6803;-1.7143,-2.9692,.4191;-1.7143,2.9692,.4191;-.0767,-3.1391,-1.6803;-.7577,1.3124,3.0138;2.7569,-1.5031,-1.6803;2.7838,-2.1277,2.0164;4.7012,2.5596,-.024;2.7838,2.1277,2.0164;-4.1022,0,-.1278;.4507,-3.4747,2.0164;2.0511,3.5526,-.1278;-3.2345,-1.347,2.0164;0,0,-.1321;-4.5673,-2.7915,-.024;-3.2345,1.347,2.0164;2.0511,-3.5526,-.1278;.4507,3.4747,2.0164;-.1339,-5.3511,-.024;1.4218,-2.4626,4.4342;-.1339,5.3511,-.024;-2.8435,0,4.4342;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.13803360</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14420112</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">0.02358492</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">0.14420112</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02358492</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06666030</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">0.00951205</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="Mo"
                                 id="a1"
                                 x3="0.091394"
                                 y3="-3.589878"
                                 z3="0.003293"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.706765"
                                 y3="-2.556706"
                                 z3="-0.016206"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.091394"
                                 y3="3.589878"
                                 z3="0.003293"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.173039"
                                 y3="0.0000"
                                 z3="2.809023"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.063229"
                                 y3="-1.874089"
                                 z3="0.003293"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.086519"
                                 y3="1.881907"
                                 z3="2.809023"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.154623"
                                 y3="1.71579"
                                 z3="0.003293"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.423468"
                                 y3="2.465519"
                                 z3="4.444707"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.567555"
                                 y3="2.797826"
                                 z3="-0.016206"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.154623"
                                 y3="-1.71579"
                                 z3="0.003293"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.086519"
                                 y3="-1.881907"
                                 z3="2.809023"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.063229"
                                 y3="1.874089"
                                 z3="0.003293"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.754978"
                                 y3="-1.30766"
                                 z3="0.501377"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-1.641722"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.754978"
                                 y3="1.30766"
                                 z3="0.501377"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.509956"
                                 y3="-0.0000"
                                 z3="0.501377"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.688926"
                                 y3="-1.640243"
                                 z3="-1.702269"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.433885"
                                 y3="-0.0000"
                                 z3="0.422363"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.688926"
                                 y3="1.640243"
                                 z3="-1.702269"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.515833"
                                 y3="-0.0000"
                                 z3="3.015603"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.764955"
                                 y3="1.508557"
                                 z3="-1.702269"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.757916"
                                 y3="-1.31275"
                                 z3="3.015603"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.076029"
                                 y3="3.148799"
                                 z3="-1.702269"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.716942"
                                 y3="-2.973831"
                                 z3="0.422363"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.716942"
                                 y3="2.973831"
                                 z3="0.422363"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.076029"
                                 y3="-3.148799"
                                 z3="-1.702269"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.757916"
                                 y3="1.31275"
                                 z3="3.015603"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.764955"
                                 y3="-1.508557"
                                 z3="-1.702269"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.78792"
                                 y3="-2.12873"
                                 z3="2.017952"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.706765"
                                 y3="2.556706"
                                 z3="-0.016206"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.78792"
                                 y3="2.12873"
                                 z3="2.017952"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.110042"
                                 y3="0.0000"
                                 z3="-0.115433"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.449575"
                                 y3="-3.478774"
                                 z3="2.017952"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.055021"
                                 y3="3.559401"
                                 z3="-0.115433"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.237494"
                                 y3="-1.350044"
                                 z3="2.017952"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.119461"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.567555"
                                 y3="-2.797826"
                                 z3="-0.016206"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.237494"
                                 y3="1.350044"
                                 z3="2.017952"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.055021"
                                 y3="-3.559401"
                                 z3="-0.115433"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.449575"
                                 y3="3.478774"
                                 z3="2.017952"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.139211"
                                 y3="-5.354531"
                                 z3="-0.016206"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.423468"
                                 y3="-2.465519"
                                 z3="4.444707"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.139211"
                                 y3="5.354531"
                                 z3="-0.016206"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.846936"
                                 y3="0.0000"
                                 z3="4.444707"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0914,-3.5899,.0033;4.7068,-2.5567,-.0162;.0914,3.5899,.0033;-2.173,0,2.809;3.0632,-1.8741,.0033;1.0865,1.8819,2.809;-3.1546,1.7158,.0033;1.4235,2.4655,4.4447;-4.5676,2.7978,-.0162;-3.1546,-1.7158,.0033;1.0865,-1.8819,2.809;3.0632,1.8741,.0033;.755,-1.3077,.5014;0,0,-1.6417;.755,1.3077,.5014;-1.51,0,.5014;-2.6889,-1.6402,-1.7023;3.4339,0,.4224;-2.6889,1.6402,-1.7023;1.5158,0,3.0156;2.765,1.5086,-1.7023;-.7579,-1.3128,3.0156;-.076,3.1488,-1.7023;-1.7169,-2.9738,.4224;-1.7169,2.9738,.4224;-.076,-3.1488,-1.7023;-.7579,1.3128,3.0156;2.765,-1.5086,-1.7023;2.7879,-2.1287,2.018;4.7068,2.5567,-.0162;2.7879,2.1287,2.018;-4.11,0,-.1154;.4496,-3.4788,2.018;2.055,3.5594,-.1154;-3.2375,-1.35,2.018;0,0,-.1195;-4.5676,-2.7978,-.0162;-3.2375,1.35,2.018;2.055,-3.5594,-.1154;.4496,3.4788,2.018;-.1392,-5.3545,-.0162;1.4235,-2.4655,4.4447;-.1392,5.3545,-.0162;-2.8469,0,4.4447;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.15358443</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06301272</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">0.01628981</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">0.06301272</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01628981</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03030920</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">0.01050832</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="Mo"
                                 id="a1"
                                 x3="0.086942"
                                 y3="-3.592574"
                                 z3="-0.015543"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.706958"
                                 y3="-2.541976"
                                 z3="-0.004438"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.086942"
                                 y3="3.592574"
                                 z3="-0.015543"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.183319"
                                 y3="0.0000"
                                 z3="2.814528"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.067789"
                                 y3="-1.871581"
                                 z3="-0.015543"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.09166"
                                 y3="1.89081"
                                 z3="2.814528"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.154732"
                                 y3="1.720993"
                                 z3="-0.015543"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.421752"
                                 y3="2.462547"
                                 z3="4.452488"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.554895"
                                 y3="2.805357"
                                 z3="-0.004438"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.154732"
                                 y3="-1.720993"
                                 z3="-0.015543"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.09166"
                                 y3="-1.89081"
                                 z3="2.814528"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.067789"
                                 y3="1.871581"
                                 z3="-0.015543"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.744434"
                                 y3="-1.289397"
                                 z3="0.495614"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-1.611413"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.744434"
                                 y3="1.289397"
                                 z3="0.495614"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.488867"
                                 y3="-0.0000"
                                 z3="0.495614"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.7088"
                                 y3="-1.64862"
                                 z3="-1.723152"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.43712"
                                 y3="-0.0000"
                                 z3="0.42746"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.7088"
                                 y3="1.64862"
                                 z3="-1.723152"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.514302"
                                 y3="-0.0000"
                                 z3="3.021559"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.782147"
                                 y3="1.52158"
                                 z3="-1.723152"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.757151"
                                 y3="-1.311424"
                                 z3="3.021559"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.073347"
                                 y3="3.1702"
                                 z3="-1.723152"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.71856"
                                 y3="-2.976633"
                                 z3="0.42746"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.71856"
                                 y3="2.976633"
                                 z3="0.42746"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.073347"
                                 y3="-3.1702"
                                 z3="-1.723152"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.757151"
                                 y3="1.311424"
                                 z3="3.021559"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.782147"
                                 y3="-1.52158"
                                 z3="-1.723152"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.790365"
                                 y3="-2.126312"
                                 z3="2.022787"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.706958"
                                 y3="2.541976"
                                 z3="-0.004438"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.790365"
                                 y3="2.126312"
                                 z3="2.022787"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.115837"
                                 y3="0.0000"
                                 z3="-0.095568"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.446258"
                                 y3="-3.479683"
                                 z3="2.022787"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.057918"
                                 y3="3.564419"
                                 z3="-0.095568"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.236623"
                                 y3="-1.353371"
                                 z3="2.022787"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.126393"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.554895"
                                 y3="-2.805357"
                                 z3="-0.004438"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.236623"
                                 y3="1.353371"
                                 z3="2.022787"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.057918"
                                 y3="-3.564419"
                                 z3="-0.095568"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.446258"
                                 y3="3.479683"
                                 z3="2.022787"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.152063"
                                 y3="-5.347333"
                                 z3="-0.004438"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.421752"
                                 y3="-2.462547"
                                 z3="4.452488"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.152063"
                                 y3="5.347333"
                                 z3="-0.004438"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.843504"
                                 y3="0.0000"
                                 z3="4.452488"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0869,-3.5926,-.0155;4.707,-2.542,-.0044;.0869,3.5926,-.0155;-2.1833,0,2.8145;3.0678,-1.8716,-.0155;1.0917,1.8908,2.8145;-3.1547,1.721,-.0155;1.4218,2.4625,4.4525;-4.5549,2.8054,-.0044;-3.1547,-1.721,-.0155;1.0917,-1.8908,2.8145;3.0678,1.8716,-.0155;.7444,-1.2894,.4956;0,0,-1.6114;.7444,1.2894,.4956;-1.4889,0,.4956;-2.7088,-1.6486,-1.7232;3.4371,0,.4275;-2.7088,1.6486,-1.7232;1.5143,0,3.0216;2.7821,1.5216,-1.7232;-.7572,-1.3114,3.0216;-.0733,3.1702,-1.7232;-1.7186,-2.9766,.4275;-1.7186,2.9766,.4275;-.0733,-3.1702,-1.7232;-.7572,1.3114,3.0216;2.7821,-1.5216,-1.7232;2.7904,-2.1263,2.0228;4.707,2.542,-.0044;2.7904,2.1263,2.0228;-4.1158,0,-.0956;.4463,-3.4797,2.0228;2.0579,3.5644,-.0956;-3.2366,-1.3534,2.0228;0,0,-.1264;-4.5549,-2.8054,-.0044;-3.2366,1.3534,2.0228;2.0579,-3.5644,-.0956;.4463,3.4797,2.0228;-.1521,-5.3473,-.0044;1.4218,-2.4625,4.4525;-.1521,5.3473,-.0044;-2.8435,0,4.4525;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.16347483</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02714710</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">0.00803536</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">0.02714710</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00803536</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01886198</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">0.00904827</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="Mo"
                                 id="a1"
                                 x3="0.082451"
                                 y3="-3.59496"
                                 z3="-0.03139"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.714649"
                                 y3="-2.526201"
                                 z3="-0.000546"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.082451"
                                 y3="3.59496"
                                 z3="-0.03139"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.191422"
                                 y3="0.0000"
                                 z3="2.824905"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.072101"
                                 y3="-1.868884"
                                 z3="-0.03139"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.095711"
                                 y3="1.897827"
                                 z3="2.824905"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.154552"
                                 y3="1.726075"
                                 z3="-0.03139"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.421787"
                                 y3="2.462607"
                                 z3="4.468089"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.545079"
                                 y3="2.819905"
                                 z3="-0.000546"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.154552"
                                 y3="-1.726075"
                                 z3="-0.03139"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.095711"
                                 y3="-1.897827"
                                 z3="2.824905"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.072101"
                                 y3="1.868884"
                                 z3="-0.03139"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.739398"
                                 y3="-1.280676"
                                 z3="0.493782"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-1.604871"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.739398"
                                 y3="1.280676"
                                 z3="0.493782"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.478797"
                                 y3="-0.0000"
                                 z3="0.493782"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.725996"
                                 y3="-1.656559"
                                 z3="-1.741936"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.435313"
                                 y3="-0.0000"
                                 z3="0.429367"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.725996"
                                 y3="1.656559"
                                 z3="-1.741936"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.511544"
                                 y3="-0.0000"
                                 z3="3.032716"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.797621"
                                 y3="1.532503"
                                 z3="-1.741936"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.755772"
                                 y3="-1.309036"
                                 z3="3.032716"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.071624"
                                 y3="3.189062"
                                 z3="-1.741936"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.717657"
                                 y3="-2.975069"
                                 z3="0.429367"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.717657"
                                 y3="2.975069"
                                 z3="0.429367"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.071624"
                                 y3="-3.189062"
                                 z3="-1.741936"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.755772"
                                 y3="1.309036"
                                 z3="3.032716"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.797621"
                                 y3="-1.532503"
                                 z3="-1.741936"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.790899"
                                 y3="-2.122532"
                                 z3="2.028084"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.714649"
                                 y3="2.526201"
                                 z3="-0.000546"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.790899"
                                 y3="2.122532"
                                 z3="2.028084"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.11669"
                                 y3="0.0000"
                                 z3="-0.08149"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.442717"
                                 y3="-3.478255"
                                 z3="2.028084"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.058345"
                                 y3="3.565158"
                                 z3="-0.08149"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.233616"
                                 y3="-1.355723"
                                 z3="2.028084"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-0.134151"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.545079"
                                 y3="-2.819905"
                                 z3="-0.000546"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.233616"
                                 y3="1.355723"
                                 z3="2.028084"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.058345"
                                 y3="-3.565158"
                                 z3="-0.08149"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.442717"
                                 y3="3.478255"
                                 z3="2.028084"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.16957"
                                 y3="-5.346106"
                                 z3="-0.000546"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.421787"
                                 y3="-2.462607"
                                 z3="4.468089"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.16957"
                                 y3="5.346106"
                                 z3="-0.000546"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.843574"
                                 y3="0.0000"
                                 z3="4.468089"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0825,-3.595,-.0314;4.7146,-2.5262,-.0005;.0825,3.595,-.0314;-2.1914,0,2.8249;3.0721,-1.8689,-.0314;1.0957,1.8978,2.8249;-3.1546,1.7261,-.0314;1.4218,2.4626,4.4681;-4.5451,2.8199,-.0005;-3.1546,-1.7261,-.0314;1.0957,-1.8978,2.8249;3.0721,1.8689,-.0314;.7394,-1.2807,.4938;0,0,-1.6049;.7394,1.2807,.4938;-1.4788,0,.4938;-2.726,-1.6566,-1.7419;3.4353,0,.4294;-2.726,1.6566,-1.7419;1.5115,0,3.0327;2.7976,1.5325,-1.7419;-.7558,-1.309,3.0327;-.0716,3.1891,-1.7419;-1.7177,-2.9751,.4294;-1.7177,2.9751,.4294;-.0716,-3.1891,-1.7419;-.7558,1.309,3.0327;2.7976,-1.5325,-1.7419;2.7909,-2.1225,2.0281;4.7146,2.5262,-.0005;2.7909,2.1225,2.0281;-4.1167,0,-.0815;.4427,-3.4783,2.0281;2.0583,3.5652,-.0815;-3.2336,-1.3557,2.0281;0,0,-.1342;-4.5451,-2.8199,-.0005;-3.2336,1.3557,2.0281;2.0583,-3.5652,-.0815;.4427,3.4783,2.0281;-.1696,-5.3461,-.0005;1.4218,-2.4626,4.4681;-.1696,5.3461,-.0005;-2.8436,0,4.4681;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.16735694</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04789801</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">0.00736895</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">0.04789801</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00736895</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01863560</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">0.00854487</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="Mo"
                                 id="a1"
                                 x3="0.077876"
                                 y3="-3.596492"
                                 z3="-0.044963"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.722677"
                                 y3="-2.511496"
                                 z3="-0.002242"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.077876"
                                 y3="3.596492"
                                 z3="-0.044963"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.197643"
                                 y3="0.0000"
                                 z3="2.84015"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.075715"
                                 y3="-1.865688"
                                 z3="-0.044963"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.098822"
                                 y3="1.903215"
                                 z3="2.84015"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.153591"
                                 y3="1.730803"
                                 z3="-0.044963"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.42389"
                                 y3="2.466251"
                                 z3="4.486724"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.536358"
                                 y3="2.834211"
                                 z3="-0.002242"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.153591"
                                 y3="-1.730803"
                                 z3="-0.044963"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.098822"
                                 y3="-1.903215"
                                 z3="2.84015"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.075715"
                                 y3="1.865688"
                                 z3="-0.044963"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.738191"
                                 y3="-1.278584"
                                 z3="0.493933"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.0000"
                                 y3="-0.0000"
                                 z3="-1.61806"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.738191"
                                 y3="1.278584"
                                 z3="0.493933"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.476381"
                                 y3="-0.0000"
                                 z3="0.493933"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.74016"
                                 y3="-1.663652"
                                 z3="-1.757543"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.428933"
                                 y3="-0.0000"
                                 z3="0.427002"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.74016"
                                 y3="1.663652"
                                 z3="-1.757543"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.508675"
                                 y3="-0.0000"
                                 z3="3.049688"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.810844"
                                 y3="1.541222"
                                 z3="-1.757543"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.754338"
                                 y3="-1.306551"
                                 z3="3.049688"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.070685"
                                 y3="3.204874"
                                 z3="-1.757543"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.714466"
                                 y3="-2.969543"
                                 z3="0.427002"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.714466"
                                 y3="2.969543"
                                 z3="0.427002"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.070685"
                                 y3="-3.204874"
                                 z3="-1.757543"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.754338"
                                 y3="1.306551"
                                 z3="3.049688"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.810844"
                                 y3="-1.541222"
                                 z3="-1.757543"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.789257"
                                 y3="-2.118039"
                                 z3="2.034405"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.722677"
                                 y3="2.511496"
                                 z3="-0.002242"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.789257"
                                 y3="2.118039"
                                 z3="2.034405"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.112201"
                                 y3="0.0000"
                                 z3="-0.074863"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.439647"
                                 y3="-3.474587"
                                 z3="2.034405"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.056101"
                                 y3="3.561271"
                                 z3="-0.074863"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.228904"
                                 y3="-1.356548"
                                 z3="2.034405"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-0.139422"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.536358"
                                 y3="-2.834211"
                                 z3="-0.002242"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.228904"
                                 y3="1.356548"
                                 z3="2.034405"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.056101"
                                 y3="-3.561271"
                                 z3="-0.074863"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.439647"
                                 y3="3.474587"
                                 z3="2.034405"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.186319"
                                 y3="-5.345707"
                                 z3="-0.002242"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.42389"
                                 y3="-2.466251"
                                 z3="4.486724"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.186319"
                                 y3="5.345707"
                                 z3="-0.002242"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.847781"
                                 y3="0.0000"
                                 z3="4.486724"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0779,-3.5965,-.045;4.7227,-2.5115,-.0022;.0779,3.5965,-.045;-2.1976,0,2.8401;3.0757,-1.8657,-.045;1.0988,1.9032,2.8401;-3.1536,1.7308,-.045;1.4239,2.4663,4.4867;-4.5364,2.8342,-.0022;-3.1536,-1.7308,-.045;1.0988,-1.9032,2.8401;3.0757,1.8657,-.045;.7382,-1.2786,.4939;0,0,-1.6181;.7382,1.2786,.4939;-1.4764,0,.4939;-2.7402,-1.6637,-1.7575;3.4289,0,.427;-2.7402,1.6637,-1.7575;1.5087,0,3.0497;2.8108,1.5412,-1.7575;-.7543,-1.3066,3.0497;-.0707,3.2049,-1.7575;-1.7145,-2.9695,.427;-1.7145,2.9695,.427;-.0707,-3.2049,-1.7575;-.7543,1.3066,3.0497;2.8108,-1.5412,-1.7575;2.7893,-2.118,2.0344;4.7227,2.5115,-.0022;2.7893,2.118,2.0344;-4.1122,0,-.0749;.4396,-3.4746,2.0344;2.0561,3.5613,-.0749;-3.2289,-1.3565,2.0344;0,0,-.1394;-4.5364,-2.8342,-.0022;-3.2289,1.3565,2.0344;2.0561,-3.5613,-.0749;.4396,3.4746,2.0344;-.1863,-5.3457,-.0022;1.4239,-2.4663,4.4867;-.1863,5.3457,-.0022;-2.8478,0,4.4867;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.17017257</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03175812</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">0.00535597</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">0.03175812</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00535597</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03208098</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">0.01156440</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="Mo"
                                 id="a1"
                                 x3="0.072455"
                                 y3="-3.596191"
                                 z3="-0.05816"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.731452"
                                 y3="-2.503126"
                                 z3="-0.009289"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.072455"
                                 y3="3.596191"
                                 z3="-0.05816"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.200779"
                                 y3="0.0000"
                                 z3="2.866938"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.078165"
                                 y3="-1.860843"
                                 z3="-0.05816"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.10039"
                                 y3="1.905931"
                                 z3="2.866938"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.15062"
                                 y3="1.735348"
                                 z3="-0.05816"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.432258"
                                 y3="2.480744"
                                 z3="4.515175"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.533497"
                                 y3="2.845995"
                                 z3="-0.009289"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.15062"
                                 y3="-1.735348"
                                 z3="-0.05816"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.10039"
                                 y3="-1.905931"
                                 z3="2.866938"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.078165"
                                 y3="1.860843"
                                 z3="-0.05816"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.742287"
                                 y3="-1.285679"
                                 z3="0.492772"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-1.638709"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.742287"
                                 y3="1.285679"
                                 z3="0.492772"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.484574"
                                 y3="-0.0000"
                                 z3="0.492772"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.750182"
                                 y3="-1.671922"
                                 z3="-1.773532"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.412267"
                                 y3="-0.0000"
                                 z3="0.412863"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.750182"
                                 y3="1.671922"
                                 z3="-1.773532"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.506731"
                                 y3="-0.0000"
                                 z3="3.081769"/>
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                                 id="a21"
                                 x3="2.823018"
                                 y3="1.545766"
                                 z3="-1.773532"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.753366"
                                 y3="-1.304868"
                                 z3="3.081769"/>
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                                 x3="-0.072836"
                                 y3="3.217688"
                                 z3="-1.773532"/>
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                                 y3="-2.95511"
                                 z3="0.412863"/>
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                                 x3="-1.706133"
                                 y3="2.95511"
                                 z3="0.412863"/>
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                                 id="a26"
                                 x3="-0.072836"
                                 y3="-3.217688"
                                 z3="-1.773532"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.753366"
                                 y3="1.304868"
                                 z3="3.081769"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.823018"
                                 y3="-1.545766"
                                 z3="-1.773532"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.782468"
                                 y3="-2.111573"
                                 z3="2.042538"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.731452"
                                 y3="2.503126"
                                 z3="-0.009289"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.782468"
                                 y3="2.111573"
                                 z3="2.042538"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.094754"
                                 y3="0.0000"
                                 z3="-0.084017"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.437442"
                                 y3="-3.465474"
                                 z3="2.042538"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.047377"
                                 y3="3.546161"
                                 z3="-0.084017"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.21991"
                                 y3="-1.353901"
                                 z3="2.042538"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-0.138767"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.533497"
                                 y3="-2.845995"
                                 z3="-0.009289"/>
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                                 id="a38"
                                 x3="-3.21991"
                                 y3="1.353901"
                                 z3="2.042538"/>
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                                 id="a39"
                                 x3="2.047377"
                                 y3="-3.546161"
                                 z3="-0.084017"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.437442"
                                 y3="3.465474"
                                 z3="2.042538"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.197956"
                                 y3="-5.349121"
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                                 id="a42"
                                 x3="1.432258"
                                 y3="-2.480744"
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                                 id="a43"
                                 x3="-0.197956"
                                 y3="5.349121"
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                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.864517"
                                 y3="0.0000"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0725,-3.5962,-.0582;4.7315,-2.5031,-.0093;.0725,3.5962,-.0582;-2.2008,0,2.8669;3.0782,-1.8608,-.0582;1.1004,1.9059,2.8669;-3.1506,1.7353,-.0582;1.4323,2.4807,4.5152;-4.5335,2.846,-.0093;-3.1506,-1.7353,-.0582;1.1004,-1.9059,2.8669;3.0782,1.8608,-.0582;.7423,-1.2857,.4928;0,0,-1.6387;.7423,1.2857,.4928;-1.4846,0,.4928;-2.7502,-1.6719,-1.7735;3.4123,0,.4129;-2.7502,1.6719,-1.7735;1.5067,0,3.0818;2.823,1.5458,-1.7735;-.7534,-1.3049,3.0818;-.0728,3.2177,-1.7735;-1.7061,-2.9551,.4129;-1.7061,2.9551,.4129;-.0728,-3.2177,-1.7735;-.7534,1.3049,3.0818;2.823,-1.5458,-1.7735;2.7825,-2.1116,2.0425;4.7315,2.5031,-.0093;2.7825,2.1116,2.0425;-4.0948,0,-.084;.4374,-3.4655,2.0425;2.0474,3.5462,-.084;-3.2199,-1.3539,2.0425;0,0,-.1388;-4.5335,-2.846,-.0093;-3.2199,1.3539,2.0425;2.0474,-3.5462,-.084;.4374,3.4655,2.0425;-.198,-5.3491,-.0093;1.4323,-2.4807,4.5152;-.198,5.3491,-.0093;-2.8645,0,4.5152;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.17281239</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01442035</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">0.00312046</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">0.01442035</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00312046</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01432050</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">0.00574837</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="Mo"
                                 id="a1"
                                 x3="0.071266"
                                 y3="-3.595192"
                                 z3="-0.06443"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.727899"
                                 y3="-2.505949"
                                 z3="-0.000894"/>
                           <atom elementType="Mo"
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                                 x3="0.071266"
                                 y3="3.595192"
                                 z3="-0.06443"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.199753"
                                 y3="0.0000"
                                 z3="2.877408"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.077895"
                                 y3="-1.859314"
                                 z3="-0.06443"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.099876"
                                 y3="1.905042"
                                 z3="2.877408"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.149161"
                                 y3="1.735878"
                                 z3="-0.06443"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.436648"
                                 y3="2.488346"
                                 z3="4.521101"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.534165"
                                 y3="2.841506"
                                 z3="-0.000894"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.149161"
                                 y3="-1.735878"
                                 z3="-0.06443"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.099876"
                                 y3="-1.905042"
                                 z3="2.877408"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.077895"
                                 y3="1.859314"
                                 z3="-0.06443"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.741866"
                                 y3="-1.28495"
                                 z3="0.484496"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-1.638421"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.741866"
                                 y3="1.28495"
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                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.483732"
                                 y3="-0.0000"
                                 z3="0.484496"/>
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                                 x3="-2.757419"
                                 y3="-1.678557"
                                 z3="-1.781367"/>
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                                 x3="3.402747"
                                 y3="-0.0000"
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                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.757419"
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                                 z3="-1.781367"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.507059"
                                 y3="-0.0000"
                                 z3="3.096089"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.832382"
                                 y3="1.548717"
                                 z3="-1.781367"/>
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                                 x3="-0.75353"
                                 y3="-1.305152"
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                           <atom elementType="O"
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                                 x3="-0.074963"
                                 y3="3.227274"
                                 z3="-1.781367"/>
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                                 id="a24"
                                 x3="-1.701374"
                                 y3="-2.946866"
                                 z3="0.403983"/>
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                                 id="a25"
                                 x3="-1.701374"
                                 y3="2.946866"
                                 z3="0.403983"/>
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                                 id="a26"
                                 x3="-0.074963"
                                 y3="-3.227274"
                                 z3="-1.781367"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.75353"
                                 y3="1.305152"
                                 z3="3.096089"/>
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                                 x3="2.832382"
                                 y3="-1.548717"
                                 z3="-1.781367"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.777289"
                                 y3="-2.107542"
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                           <atom elementType="O"
                                 id="a30"
                                 x3="4.727899"
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                                 id="a31"
                                 x3="2.777289"
                                 y3="2.107542"
                                 z3="2.04458"/>
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                                 id="a32"
                                 x3="-4.085816"
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                                 z3="-0.089408"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.436541"
                                 y3="-3.458974"
                                 z3="2.04458"/>
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                                 id="a34"
                                 x3="2.042908"
                                 y3="3.53842"
                                 z3="-0.089408"/>
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                                 id="a35"
                                 x3="-3.21383"
                                 y3="-1.351432"
                                 z3="2.04458"/>
                           <atom elementType="P"
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                                 x3="-0.0000"
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                                 z3="-0.141566"/>
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                                 id="a37"
                                 x3="-4.534165"
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                                 z3="-0.000894"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.21383"
                                 y3="1.351432"
                                 z3="2.04458"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.042908"
                                 y3="-3.53842"
                                 z3="-0.089408"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.436541"
                                 y3="3.458974"
                                 z3="2.04458"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.193734"
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                                 id="a42"
                                 x3="1.436648"
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                           <atom elementType="O"
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                                 x3="-0.193734"
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                                 id="a44"
                                 x3="-2.873295"
                                 y3="0.0000"
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                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0713,-3.5952,-.0644;4.7279,-2.5059,-.0009;.0713,3.5952,-.0644;-2.1998,0,2.8774;3.0779,-1.8593,-.0644;1.0999,1.905,2.8774;-3.1492,1.7359,-.0644;1.4366,2.4883,4.5211;-4.5342,2.8415,-.0009;-3.1492,-1.7359,-.0644;1.0999,-1.905,2.8774;3.0779,1.8593,-.0644;.7419,-1.285,.4845;0,0,-1.6384;.7419,1.285,.4845;-1.4837,0,.4845;-2.7574,-1.6786,-1.7814;3.4027,0,.404;-2.7574,1.6786,-1.7814;1.5071,0,3.0961;2.8324,1.5487,-1.7814;-.7535,-1.3052,3.0961;-.075,3.2273,-1.7814;-1.7014,-2.9469,.404;-1.7014,2.9469,.404;-.075,-3.2273,-1.7814;-.7535,1.3052,3.0961;2.8324,-1.5487,-1.7814;2.7773,-2.1075,2.0446;4.7279,2.5059,-.0009;2.7773,2.1075,2.0446;-4.0858,0,-.0894;.4365,-3.459,2.0446;2.0429,3.5384,-.0894;-3.2138,-1.3514,2.0446;0,0,-.1416;-4.5342,-2.8415,-.0009;-3.2138,1.3514,2.0446;2.0429,-3.5384,-.0894;.4365,3.459,2.0446;-.1937,-5.3475,-.0009;1.4366,-2.4883,4.5211;-.1937,5.3475,-.0009;-2.8733,0,4.5211;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.17372921</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01020076</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">0.00224311</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">0.01020076</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224311</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02289679</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">0.01057363</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="Mo"
                                 id="a1"
                                 x3="0.071735"
                                 y3="-3.594561"
                                 z3="-0.070182"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.719452"
                                 y3="-2.517001"
                                 z3="0.018906"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.071735"
                                 y3="3.594561"
                                 z3="-0.070182"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.196596"
                                 y3="0.0000"
                                 z3="2.892666"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.077114"
                                 y3="-1.859405"
                                 z3="-0.070182"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.098298"
                                 y3="1.902308"
                                 z3="2.892666"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.148849"
                                 y3="1.735156"
                                 z3="-0.070182"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.443717"
                                 y3="2.500591"
                                 z3="4.526199"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.539513"
                                 y3="2.828665"
                                 z3="0.018906"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.148849"
                                 y3="-1.735156"
                                 z3="-0.070182"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.098298"
                                 y3="-1.902308"
                                 z3="2.892666"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.077114"
                                 y3="1.859405"
                                 z3="-0.070182"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.742063"
                                 y3="-1.285291"
                                 z3="0.463988"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-1.654567"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.742063"
                                 y3="1.285291"
                                 z3="0.463988"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.484126"
                                 y3="-0.0000"
                                 z3="0.463988"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.775651"
                                 y3="-1.692772"
                                 z3="-1.791495"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.388529"
                                 y3="-0.0000"
                                 z3="0.388387"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.775651"
                                 y3="1.692772"
                                 z3="-1.791495"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.50716"
                                 y3="-0.0000"
                                 z3="3.117279"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.853809"
                                 y3="1.557398"
                                 z3="-1.791495"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.75358"
                                 y3="-1.305239"
                                 z3="3.117279"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.078158"
                                 y3="3.25017"
                                 z3="-1.791495"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.694264"
                                 y3="-2.934552"
                                 z3="0.388387"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.694264"
                                 y3="2.934552"
                                 z3="0.388387"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.078158"
                                 y3="-3.25017"
                                 z3="-1.791495"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.75358"
                                 y3="1.305239"
                                 z3="3.117279"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.853809"
                                 y3="-1.557398"
                                 z3="-1.791495"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.76881"
                                 y3="-2.100212"
                                 z3="2.047145"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.719452"
                                 y3="2.517001"
                                 z3="0.018906"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.76881"
                                 y3="2.100212"
                                 z3="2.047145"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.075018"
                                 y3="0.0000"
                                 z3="-0.096544"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.434432"
                                 y3="-3.447966"
                                 z3="2.047145"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.037509"
                                 y3="3.529069"
                                 z3="-0.096544"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.203242"
                                 y3="-1.347754"
                                 z3="2.047145"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.0000"
                                 y3="0.0000"
                                 z3="-0.15924"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.539513"
                                 y3="-2.828665"
                                 z3="0.018906"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.203242"
                                 y3="1.347754"
                                 z3="2.047145"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.037509"
                                 y3="-3.529069"
                                 z3="-0.096544"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.434432"
                                 y3="3.447966"
                                 z3="2.047145"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.17994"
                                 y3="-5.345666"
                                 z3="0.018906"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.443717"
                                 y3="-2.500591"
                                 z3="4.526199"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.17994"
                                 y3="5.345666"
                                 z3="0.018906"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.887433"
                                 y3="0.0000"
                                 z3="4.526199"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0717,-3.5946,-.0702;4.7195,-2.517,.0189;.0717,3.5946,-.0702;-2.1966,0,2.8927;3.0771,-1.8594,-.0702;1.0983,1.9023,2.8927;-3.1488,1.7352,-.0702;1.4437,2.5006,4.5262;-4.5395,2.8287,.0189;-3.1488,-1.7352,-.0702;1.0983,-1.9023,2.8927;3.0771,1.8594,-.0702;.7421,-1.2853,.464;0,0,-1.6546;.7421,1.2853,.464;-1.4841,0,.464;-2.7757,-1.6928,-1.7915;3.3885,0,.3884;-2.7757,1.6928,-1.7915;1.5072,0,3.1173;2.8538,1.5574,-1.7915;-.7536,-1.3052,3.1173;-.0782,3.2502,-1.7915;-1.6943,-2.9346,.3884;-1.6943,2.9346,.3884;-.0782,-3.2502,-1.7915;-.7536,1.3052,3.1173;2.8538,-1.5574,-1.7915;2.7688,-2.1002,2.0471;4.7195,2.517,.0189;2.7688,2.1002,2.0471;-4.075,0,-.0965;.4344,-3.448,2.0471;2.0375,3.5291,-.0965;-3.2032,-1.3478,2.0471;0,0,-.1592;-4.5395,-2.8287,.0189;-3.2032,1.3478,2.0471;2.0375,-3.5291,-.0965;.4344,3.448,2.0471;-.1799,-5.3457,.0189;1.4437,-2.5006,4.5262;-.1799,5.3457,.0189;-2.8874,0,4.5262;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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">-14.17492687</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00681373</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">0.00225515</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">0.00681373</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00225515</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02431006</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">0.00868090</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="Mo"
                                 id="a1"
                                 x3="0.073471"
                                 y3="-3.594966"
                                 z3="-0.071343"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.715441"
                                 y3="-2.524299"
                                 z3="0.038235"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.073471"
                                 y3="3.594966"
                                 z3="-0.071343"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.195587"
                                 y3="0.0000"
                                 z3="2.900229"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.076597"
                                 y3="-1.861111"
                                 z3="-0.071343"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.097793"
                                 y3="1.901434"
                                 z3="2.900229"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.150068"
                                 y3="1.733855"
                                 z3="-0.071343"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.447804"
                                 y3="2.50767"
                                 z3="4.528692"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.543827"
                                 y3="2.821542"
                                 z3="0.038235"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.150068"
                                 y3="-1.733855"
                                 z3="-0.071343"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.097793"
                                 y3="-1.901434"
                                 z3="2.900229"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.076597"
                                 y3="1.861111"
                                 z3="-0.071343"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.742193"
                                 y3="-1.285516"
                                 z3="0.442946"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-1.678557"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.742193"
                                 y3="1.285516"
                                 z3="0.442946"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.484386"
                                 y3="-0.0000"
                                 z3="0.442946"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.794474"
                                 y3="-1.70639"
                                 z3="-1.797598"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.382733"
                                 y3="-0.0000"
                                 z3="0.380979"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.794474"
                                 y3="1.70639"
                                 z3="-1.797598"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.506108"
                                 y3="-0.0000"
                                 z3="3.127502"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.875014"
                                 y3="1.56689"
                                 z3="-1.797598"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.753054"
                                 y3="-1.304328"
                                 z3="3.127502"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.08054"
                                 y3="3.27328"
                                 z3="-1.797598"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.691367"
                                 y3="-2.929533"
                                 z3="0.380979"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.691367"
                                 y3="2.929533"
                                 z3="0.380979"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.08054"
                                 y3="-3.27328"
                                 z3="-1.797598"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.753054"
                                 y3="1.304328"
                                 z3="3.127502"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.875014"
                                 y3="-1.56689"
                                 z3="-1.797598"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.764369"
                                 y3="-2.094334"
                                 z3="2.047415"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.715441"
                                 y3="2.524299"
                                 z3="0.038235"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.764369"
                                 y3="2.094334"
                                 z3="2.047415"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.074075"
                                 y3="0.0000"
                                 z3="-0.09694"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.431562"
                                 y3="-3.441181"
                                 z3="2.047415"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.037037"
                                 y3="3.528252"
                                 z3="-0.09694"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.195931"
                                 y3="-1.346847"
                                 z3="2.047415"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.18355"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.543827"
                                 y3="-2.821542"
                                 z3="0.038235"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.195931"
                                 y3="1.346847"
                                 z3="2.047415"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.037037"
                                 y3="-3.528252"
                                 z3="-0.09694"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.431562"
                                 y3="3.441181"
                                 z3="2.047415"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.171613"
                                 y3="-5.345841"
                                 z3="0.038235"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.447804"
                                 y3="-2.50767"
                                 z3="4.528692"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.171613"
                                 y3="5.345841"
                                 z3="0.038235"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.895608"
                                 y3="0.0000"
                                 z3="4.528692"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0735,-3.595,-.0713;4.7154,-2.5243,.0382;.0735,3.595,-.0713;-2.1956,0,2.9002;3.0766,-1.8611,-.0713;1.0978,1.9014,2.9002;-3.1501,1.7339,-.0713;1.4478,2.5077,4.5287;-4.5438,2.8215,.0382;-3.1501,-1.7339,-.0713;1.0978,-1.9014,2.9002;3.0766,1.8611,-.0713;.7422,-1.2855,.4429;0,0,-1.6786;.7422,1.2855,.4429;-1.4844,0,.4429;-2.7945,-1.7064,-1.7976;3.3827,0,.381;-2.7945,1.7064,-1.7976;1.5061,0,3.1275;2.875,1.5669,-1.7976;-.7531,-1.3043,3.1275;-.0805,3.2733,-1.7976;-1.6914,-2.9295,.381;-1.6914,2.9295,.381;-.0805,-3.2733,-1.7976;-.7531,1.3043,3.1275;2.875,-1.5669,-1.7976;2.7644,-2.0943,2.0474;4.7154,2.5243,.0382;2.7644,2.0943,2.0474;-4.0741,0,-.0969;.4316,-3.4412,2.0474;2.037,3.5283,-.0969;-3.1959,-1.3468,2.0474;0,0,-.1835;-4.5438,-2.8215,.0382;-3.1959,1.3468,2.0474;2.037,-3.5283,-.0969;.4316,3.4412,2.0474;-.1716,-5.3458,.0382;1.4478,-2.5077,4.5287;-.1716,5.3458,.0382;-2.8956,0,4.5287;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.17582274</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00694093</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">0.00222395</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">0.00694093</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00222395</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05645897</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">0.01658647</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="Mo"
                                 id="a1"
                                 x3="0.076305"
                                 y3="-3.594253"
                                 z3="-0.071333"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.709337"
                                 y3="-2.529233"
                                 z3="0.075242"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.076305"
                                 y3="3.594253"
                                 z3="-0.071333"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.197097"
                                 y3="0.0000"
                                 z3="2.912459"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.074562"
                                 y3="-1.863209"
                                 z3="-0.071333"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.098549"
                                 y3="1.902742"
                                 z3="2.912459"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.150867"
                                 y3="1.731044"
                                 z3="-0.071333"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.454864"
                                 y3="2.519898"
                                 z3="4.534107"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.545049"
                                 y3="2.813789"
                                 z3="0.075242"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.150867"
                                 y3="-1.731044"
                                 z3="-0.071333"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.098549"
                                 y3="-1.902742"
                                 z3="2.912459"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.074562"
                                 y3="1.863209"
                                 z3="-0.071333"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.74199"
                                 y3="-1.285164"
                                 z3="0.396804"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-1.735016"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.74199"
                                 y3="1.285164"
                                 z3="0.396804"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.483979"
                                 y3="-0.0000"
                                 z3="0.396804"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.829263"
                                 y3="-1.733506"
                                 z3="-1.806061"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.377652"
                                 y3="-0.0000"
                                 z3="0.374146"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.829263"
                                 y3="1.733506"
                                 z3="-1.806061"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.503654"
                                 y3="-0.0000"
                                 z3="3.143292"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.915891"
                                 y3="1.583461"
                                 z3="-1.806061"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.751827"
                                 y3="-1.302203"
                                 z3="3.143292"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.086628"
                                 y3="3.316967"
                                 z3="-1.806061"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.688826"
                                 y3="-2.925133"
                                 z3="0.374146"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.688826"
                                 y3="2.925133"
                                 z3="0.374146"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.086628"
                                 y3="-3.316967"
                                 z3="-1.806061"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.751827"
                                 y3="1.302203"
                                 z3="3.143292"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.915891"
                                 y3="-1.583461"
                                 z3="-1.806061"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.756632"
                                 y3="-2.082967"
                                 z3="2.046166"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.709337"
                                 y3="2.529233"
                                 z3="0.075242"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.756632"
                                 y3="2.082967"
                                 z3="2.046166"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.077691"
                                 y3="0.0000"
                                 z3="-0.095914"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.425587"
                                 y3="-3.428797"
                                 z3="2.046166"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.038846"
                                 y3="3.531384"
                                 z3="-0.095914"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.182218"
                                 y3="-1.345829"
                                 z3="2.046166"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.235385"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.545049"
                                 y3="-2.813789"
                                 z3="0.075242"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.182218"
                                 y3="1.345829"
                                 z3="2.046166"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.038846"
                                 y3="-3.531384"
                                 z3="-0.095914"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.425587"
                                 y3="3.428797"
                                 z3="2.046166"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.164288"
                                 y3="-5.343022"
                                 z3="0.075242"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.454864"
                                 y3="-2.519898"
                                 z3="4.534107"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.164288"
                                 y3="5.343022"
                                 z3="0.075242"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.909727"
                                 y3="0.0000"
                                 z3="4.534107"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0763,-3.5943,-.0713;4.7093,-2.5292,.0752;.0763,3.5943,-.0713;-2.1971,0,2.9125;3.0746,-1.8632,-.0713;1.0985,1.9027,2.9125;-3.1509,1.731,-.0713;1.4549,2.5199,4.5341;-4.545,2.8138,.0752;-3.1509,-1.731,-.0713;1.0985,-1.9027,2.9125;3.0746,1.8632,-.0713;.742,-1.2852,.3968;0,0,-1.735;.742,1.2852,.3968;-1.484,0,.3968;-2.8293,-1.7335,-1.8061;3.3777,0,.3741;-2.8293,1.7335,-1.8061;1.5037,0,3.1433;2.9159,1.5835,-1.8061;-.7518,-1.3022,3.1433;-.0866,3.317,-1.8061;-1.6888,-2.9251,.3741;-1.6888,2.9251,.3741;-.0866,-3.317,-1.8061;-.7518,1.3022,3.1433;2.9159,-1.5835,-1.8061;2.7566,-2.083,2.0462;4.7093,2.5292,.0752;2.7566,2.083,2.0462;-4.0777,0,-.0959;.4256,-3.4288,2.0462;2.0388,3.5314,-.0959;-3.1822,-1.3458,2.0462;0,0,-.2354;-4.545,-2.8138,.0752;-3.1822,1.3458,2.0462;2.0388,-3.5314,-.0959;.4256,3.4288,2.0462;-.1643,-5.343,.0752;1.4549,-2.5199,4.5341;-.1643,5.343,.0752;-2.9097,0,4.5341;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.17746180</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00577586</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">0.00156586</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">0.00577586</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00156586</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01546818</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">0.00395316</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="Mo"
                                 id="a1"
                                 x3="0.076406"
                                 y3="-3.593348"
                                 z3="-0.070315"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.710337"
                                 y3="-2.525405"
                                 z3="0.081847"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.076406"
                                 y3="3.593348"
                                 z3="-0.070315"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.199315"
                                 y3="0.0000"
                                 z3="2.915969"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.073728"
                                 y3="-1.862844"
                                 z3="-0.070315"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.099657"
                                 y3="1.904662"
                                 z3="2.915969"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.150134"
                                 y3="1.730505"
                                 z3="-0.070315"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.456605"
                                 y3="2.522913"
                                 z3="4.538131"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.542234"
                                 y3="2.816569"
                                 z3="0.081847"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.150134"
                                 y3="-1.730505"
                                 z3="-0.070315"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.099657"
                                 y3="-1.904662"
                                 z3="2.915969"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.073728"
                                 y3="1.862844"
                                 z3="-0.070315"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.742296"
                                 y3="-1.285694"
                                 z3="0.381336"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-1.747548"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.742296"
                                 y3="1.285694"
                                 z3="0.381336"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.484592"
                                 y3="-0.0000"
                                 z3="0.381336"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.835092"
                                 y3="-1.738371"
                                 z3="-1.807053"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.379582"
                                 y3="-0.0000"
                                 z3="0.375291"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.835092"
                                 y3="1.738371"
                                 z3="-1.807053"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.502944"
                                 y3="-0.0000"
                                 z3="3.147067"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.92302"
                                 y3="1.586076"
                                 z3="-1.807053"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.751472"
                                 y3="-1.301587"
                                 z3="3.147067"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.087928"
                                 y3="3.324447"
                                 z3="-1.807053"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.689791"
                                 y3="-2.926804"
                                 z3="0.375291"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.689791"
                                 y3="2.926804"
                                 z3="0.375291"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.087928"
                                 y3="-3.324447"
                                 z3="-1.807053"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.751472"
                                 y3="1.301587"
                                 z3="3.147067"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.92302"
                                 y3="-1.586076"
                                 z3="-1.807053"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.753875"
                                 y3="-2.080121"
                                 z3="2.045375"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.710337"
                                 y3="2.525405"
                                 z3="0.081847"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.753875"
                                 y3="2.080121"
                                 z3="2.045375"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.080662"
                                 y3="0.0000"
                                 z3="-0.096359"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.4245"
                                 y3="-3.424986"
                                 z3="2.045375"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.040331"
                                 y3="3.533957"
                                 z3="-0.096359"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.178375"
                                 y3="-1.344865"
                                 z3="2.045375"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.247513"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.542234"
                                 y3="-2.816569"
                                 z3="0.081847"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.178375"
                                 y3="1.344865"
                                 z3="2.045375"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.040331"
                                 y3="-3.533957"
                                 z3="-0.096359"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.4245"
                                 y3="3.424986"
                                 z3="2.045375"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.168104"
                                 y3="-5.341974"
                                 z3="0.081847"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.456605"
                                 y3="-2.522913"
                                 z3="4.538131"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.168104"
                                 y3="5.341974"
                                 z3="0.081847"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.91321"
                                 y3="0.0000"
                                 z3="4.538131"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0764,-3.5933,-.0703;4.7103,-2.5254,.0818;.0764,3.5933,-.0703;-2.1993,0,2.916;3.0737,-1.8628,-.0703;1.0997,1.9047,2.916;-3.1501,1.7305,-.0703;1.4566,2.5229,4.5381;-4.5422,2.8166,.0818;-3.1501,-1.7305,-.0703;1.0997,-1.9047,2.916;3.0737,1.8628,-.0703;.7423,-1.2857,.3813;0,0,-1.7475;.7423,1.2857,.3813;-1.4846,0,.3813;-2.8351,-1.7384,-1.8071;3.3796,0,.3753;-2.8351,1.7384,-1.8071;1.5029,0,3.1471;2.923,1.5861,-1.8071;-.7515,-1.3016,3.1471;-.0879,3.3244,-1.8071;-1.6898,-2.9268,.3753;-1.6898,2.9268,.3753;-.0879,-3.3244,-1.8071;-.7515,1.3016,3.1471;2.923,-1.5861,-1.8071;2.7539,-2.0801,2.0454;4.7103,2.5254,.0818;2.7539,2.0801,2.0454;-4.0807,0,-.0964;.4245,-3.425,2.0454;2.0403,3.534,-.0964;-3.1784,-1.3449,2.0454;0,0,-.2475;-4.5422,-2.8166,.0818;-3.1784,1.3449,2.0454;2.0403,-3.534,-.0964;.4245,3.425,2.0454;-.1681,-5.342,.0818;1.4566,-2.5229,4.5381;-.1681,5.342,.0818;-2.9132,0,4.5381;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.17782581</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00365071</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">0.00101239</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">0.00365071</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101239</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01431178</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">0.00337190</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="Mo"
                                 id="a1"
                                 x3="0.075558"
                                 y3="-3.591807"
                                 z3="-0.069184"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.711445"
                                 y3="-2.518743"
                                 z3="0.082949"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.075558"
                                 y3="3.591807"
                                 z3="-0.069184"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.201359"
                                 y3="0.0000"
                                 z3="2.919941"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.072817"
                                 y3="-1.861339"
                                 z3="-0.069184"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.100679"
                                 y3="1.906433"
                                 z3="2.919941"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.148375"
                                 y3="1.730468"
                                 z3="-0.069184"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.457299"
                                 y3="2.524116"
                                 z3="4.542553"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.537018"
                                 y3="2.820859"
                                 z3="0.082949"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.148375"
                                 y3="-1.730468"
                                 z3="-0.069184"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.100679"
                                 y3="-1.906433"
                                 z3="2.919941"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.072817"
                                 y3="1.861339"
                                 z3="-0.069184"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.742421"
                                 y3="-1.285912"
                                 z3="0.367024"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-1.758357"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.742421"
                                 y3="1.285912"
                                 z3="0.367024"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.484843"
                                 y3="-0.0000"
                                 z3="0.367024"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.834087"
                                 y3="-1.737232"
                                 z3="-1.805715"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.3831"
                                 y3="-0.0000"
                                 z3="0.377705"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.834087"
                                 y3="1.737232"
                                 z3="-1.805715"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.502365"
                                 y3="-0.0000"
                                 z3="3.150794"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.921531"
                                 y3="1.585775"
                                 z3="-1.805715"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.751182"
                                 y3="-1.301086"
                                 z3="3.150794"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.087444"
                                 y3="3.323008"
                                 z3="-1.805715"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.69155"
                                 y3="-2.92985"
                                 z3="0.377705"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.69155"
                                 y3="2.92985"
                                 z3="0.377705"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.087444"
                                 y3="-3.323008"
                                 z3="-1.805715"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.751182"
                                 y3="1.301086"
                                 z3="3.150794"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.921531"
                                 y3="-1.585775"
                                 z3="-1.805715"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.75023"
                                 y3="-2.078223"
                                 z3="2.045376"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.711445"
                                 y3="2.518743"
                                 z3="0.082949"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.75023"
                                 y3="2.078223"
                                 z3="2.045376"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.083319"
                                 y3="0.0000"
                                 z3="-0.096918"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.424679"
                                 y3="-3.420881"
                                 z3="2.045376"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.041659"
                                 y3="3.536258"
                                 z3="-0.096918"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.174909"
                                 y3="-1.342657"
                                 z3="2.045376"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-0.257133"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.537018"
                                 y3="-2.820859"
                                 z3="0.082949"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.174909"
                                 y3="1.342657"
                                 z3="2.045376"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.041659"
                                 y3="-3.536258"
                                 z3="-0.096918"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.424679"
                                 y3="3.420881"
                                 z3="2.045376"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.174427"
                                 y3="-5.339602"
                                 z3="0.082949"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.457299"
                                 y3="-2.524116"
                                 z3="4.542553"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.174427"
                                 y3="5.339602"
                                 z3="0.082949"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.914598"
                                 y3="0.0000"
                                 z3="4.542553"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0756,-3.5918,-.0692;4.7114,-2.5187,.0829;.0756,3.5918,-.0692;-2.2014,0,2.9199;3.0728,-1.8613,-.0692;1.1007,1.9064,2.9199;-3.1484,1.7305,-.0692;1.4573,2.5241,4.5426;-4.537,2.8209,.0829;-3.1484,-1.7305,-.0692;1.1007,-1.9064,2.9199;3.0728,1.8613,-.0692;.7424,-1.2859,.367;0,0,-1.7584;.7424,1.2859,.367;-1.4848,0,.367;-2.8341,-1.7372,-1.8057;3.3831,0,.3777;-2.8341,1.7372,-1.8057;1.5024,0,3.1508;2.9215,1.5858,-1.8057;-.7512,-1.3011,3.1508;-.0874,3.323,-1.8057;-1.6916,-2.9299,.3777;-1.6916,2.9299,.3777;-.0874,-3.323,-1.8057;-.7512,1.3011,3.1508;2.9215,-1.5858,-1.8057;2.7502,-2.0782,2.0454;4.7114,2.5187,.0829;2.7502,2.0782,2.0454;-4.0833,0,-.0969;.4247,-3.4209,2.0454;2.0417,3.5363,-.0969;-3.1749,-1.3427,2.0454;0,0,-.2571;-4.537,-2.8209,.0829;-3.1749,1.3427,2.0454;2.0417,-3.5363,-.0969;.4247,3.4209,2.0454;-.1744,-5.3396,.0829;1.4573,-2.5241,4.5426;-.1744,5.3396,.0829;-2.9146,0,4.5426;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.17796744</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00256666</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">0.00073794</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">0.00256666</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073794</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01106295</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">0.00271011</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="Mo"
                                 id="a1"
                                 x3="0.075164"
                                 y3="-3.590872"
                                 z3="-0.069091"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.711537"
                                 y3="-2.516599"
                                 z3="0.083902"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.075164"
                                 y3="3.590872"
                                 z3="-0.069091"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.201337"
                                 y3="0.0000"
                                 z3="2.9244"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.072204"
                                 y3="-1.86053"
                                 z3="-0.069091"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.100668"
                                 y3="1.906414"
                                 z3="2.9244"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.147369"
                                 y3="1.730342"
                                 z3="-0.069091"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.457988"
                                 y3="2.52531"
                                 z3="4.546441"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.535207"
                                 y3="2.822011"
                                 z3="0.083902"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.147369"
                                 y3="-1.730342"
                                 z3="-0.069091"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.100668"
                                 y3="-1.906414"
                                 z3="2.9244"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.072204"
                                 y3="1.86053"
                                 z3="-0.069091"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.742451"
                                 y3="-1.285963"
                                 z3="0.355961"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.0000"
                                 y3="0.0000"
                                 z3="-1.76919"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.742451"
                                 y3="1.285963"
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                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.484902"
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                                 id="a17"
                                 x3="-2.833852"
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                                 id="a18"
                                 x3="3.384045"
                                 y3="-0.0000"
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                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.833852"
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                                 z3="-1.805309"/>
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                                 id="a20"
                                 x3="1.501987"
                                 y3="-0.0000"
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                                 id="a21"
                                 x3="2.918983"
                                 y3="1.586975"
                                 z3="-1.805309"/>
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                                 x3="-0.750994"
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                                 x3="-1.692022"
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                                 x3="-0.085131"
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                                 z3="3.155398"/>
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                                 id="a28"
                                 x3="2.918983"
                                 y3="-1.586975"
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                                 y3="-2.076296"
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                                 y3="2.516599"
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                                 y3="0.0000"
                                 z3="-0.095454"/>
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                                 y3="-3.417204"
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                                 y3="3.537425"
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                                 y3="-0.0000"
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                                 x3="-4.535207"
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                                 x3="-3.171674"
                                 y3="1.340908"
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                                 x3="2.042333"
                                 y3="-3.537425"
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                                 x3="0.424576"
                                 y3="3.417204"
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                                 x3="-0.17633"
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                                 x3="-0.17633"
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                                 id="a44"
                                 x3="-2.915977"
                                 y3="0.0000"
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                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0752,-3.5909,-.0691;4.7115,-2.5166,.0839;.0752,3.5909,-.0691;-2.2013,0,2.9244;3.0722,-1.8605,-.0691;1.1007,1.9064,2.9244;-3.1474,1.7303,-.0691;1.458,2.5253,4.5464;-4.5352,2.822,.0839;-3.1474,-1.7303,-.0691;1.1007,-1.9064,2.9244;3.0722,1.8605,-.0691;.7425,-1.286,.356;0,0,-1.7692;.7425,1.286,.356;-1.4849,0,.356;-2.8339,-1.7344,-1.8053;3.384,0,.377;-2.8339,1.7344,-1.8053;1.502,0,3.1554;2.919,1.587,-1.8053;-.751,-1.3008,3.1554;-.0851,3.3214,-1.8053;-1.692,-2.9307,.377;-1.692,2.9307,.377;-.0851,-3.3214,-1.8053;-.751,1.3008,3.1554;2.919,-1.587,-1.8053;2.7471,-2.0763,2.0462;4.7115,2.5166,.0839;2.7471,2.0763,2.0462;-4.0847,0,-.0955;.4246,-3.4172,2.0462;2.0423,3.5374,-.0955;-3.1717,-1.3409,2.0462;0,0,-.2681;-4.5352,-2.822,.0839;-3.1717,1.3409,2.0462;2.0423,-3.5374,-.0955;.4246,3.4172,2.0462;-.1763,-5.3386,.0839;1.458,-2.5253,4.5464;-.1763,5.3386,.0839;-2.916,0,4.5464;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.17802602</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257057</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">0.00066496</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">0.00257057</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066496</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00841640</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">0.00246257</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">
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                                 id="a1"
                                 x3="0.075269"
                                 y3="-3.590102"
                                 z3="-0.069391"/>
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                           <atom elementType="Mo"
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                           <atom elementType="Mo"
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                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.071486"
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                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.100127"
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                                 z3="2.928621"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.146754"
                                 y3="1.729866"
                                 z3="-0.069391"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.458581"
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                                 id="a9"
                                 x3="-4.535339"
                                 y3="2.82074"
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                           <atom elementType="Mo"
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                                 x3="-3.146754"
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                           <atom elementType="Mo"
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                                 x3="1.100127"
                                 y3="-1.905476"
                                 z3="2.928621"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.071486"
                                 y3="1.860236"
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                           <atom elementType="O"
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                                 y3="-1.285437"
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                                 y3="1.588528"
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                                 id="a27"
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                                 x3="-3.169731"
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                                 x3="0.0000"
                                 y3="0.0000"
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                           <bond atomRefs2="a1 a39" order="S"/>
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                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0753,-3.5901,-.0694;4.7105,-2.5173,.0816;.0753,3.5901,-.0694;-2.2003,0,2.9286;3.0715,-1.8602,-.0694;1.1001,1.9055,2.9286;-3.1468,1.7299,-.0694;1.4586,2.5263,4.5492;-4.5353,2.8207,.0816;-3.1468,-1.7299,-.0694;1.1001,-1.9055,2.9286;3.0715,1.8602,-.0694;.7421,-1.2854,.3491;0,0,-1.777;.7421,1.2854,.3491;-1.4843,0,.3491;-2.8321,-1.7283,-1.8048;3.3846,0,.3757;-2.8321,1.7283,-1.8048;1.5021,0,3.1595;2.9128,1.5885,-1.8048;-.7511,-1.3009,3.1595;-.0807,3.3168,-1.8048;-1.6923,-2.9311,.3757;-1.6923,2.9311,.3757;-.0807,-3.3168,-1.8048;-.7511,1.3009,3.1595;2.9128,-1.5885,-1.8048;2.7453,-2.0751,2.0476;4.7105,2.5173,.0816;2.7453,2.0751,2.0476;-4.0861,0,-.0914;.4244,-3.4151,2.0476;2.043,3.5386,-.0914;-3.1697,-1.34,2.0476;0,0,-.2766;-4.5353,-2.8207,.0816;-3.1697,1.34,2.0476;2.043,-3.5386,-.0914;.4244,3.4151,2.0476;-.1752,-5.3381,.0816;1.4586,-2.5263,4.5492;-.1752,5.3381,.0816;-2.9172,0,4.5492;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.17803398</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150272</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">0.00043665</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">0.00150272</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043665</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00926774</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">0.00214572</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="Mo"
                                 id="a1"
                                 x3="0.076154"
                                 y3="-3.589385"
                                 z3="-0.069389"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.70917"
                                 y3="-2.518834"
                                 z3="0.081449"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.076154"
                                 y3="3.589385"
                                 z3="-0.069389"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.199694"
                                 y3="0.0000"
                                 z3="2.932166"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.070421"
                                 y3="-1.860644"
                                 z3="-0.069389"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.099847"
                                 y3="1.904991"
                                 z3="2.932166"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.146575"
                                 y3="1.728741"
                                 z3="-0.069389"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.459642"
                                 y3="2.528173"
                                 z3="4.551192"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.53596"
                                 y3="2.818844"
                                 z3="0.081449"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.146575"
                                 y3="-1.728741"
                                 z3="-0.069389"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.099847"
                                 y3="-1.904991"
                                 z3="2.932166"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.070421"
                                 y3="1.860644"
                                 z3="-0.069389"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.741906"
                                 y3="-1.285019"
                                 z3="0.342043"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.0000"
                                 y3="-0.0000"
                                 z3="-1.786266"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.741906"
                                 y3="1.285019"
                                 z3="0.342043"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.483812"
                                 y3="-0.0000"
                                 z3="0.342043"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.833626"
                                 y3="-1.725504"
                                 z3="-1.805075"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.385253"
                                 y3="-0.0000"
                                 z3="0.374522"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.833626"
                                 y3="1.725504"
                                 z3="-1.805075"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.502041"
                                 y3="-0.0000"
                                 z3="3.162769"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.911143"
                                 y3="1.59124"
                                 z3="-1.805075"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.751021"
                                 y3="-1.300806"
                                 z3="3.162769"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.077517"
                                 y3="3.316744"
                                 z3="-1.805075"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.692627"
                                 y3="-2.931715"
                                 z3="0.374522"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.692627"
                                 y3="2.931715"
                                 z3="0.374522"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.077517"
                                 y3="-3.316744"
                                 z3="-1.805075"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.751021"
                                 y3="1.300806"
                                 z3="3.162769"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.911143"
                                 y3="-1.59124"
                                 z3="-1.805075"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.744239"
                                 y3="-2.073266"
                                 z3="2.048435"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.70917"
                                 y3="2.518834"
                                 z3="0.081449"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.744239"
                                 y3="2.073266"
                                 z3="2.048435"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.088016"
                                 y3="0.0000"
                                 z3="-0.086916"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.423381"
                                 y3="-3.413214"
                                 z3="2.048435"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.044008"
                                 y3="3.540326"
                                 z3="-0.086916"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.167621"
                                 y3="-1.339948"
                                 z3="2.048435"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="-0.0000"
                                 y3="-0.0000"
                                 z3="-0.285221"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.53596"
                                 y3="-2.818844"
                                 z3="0.081449"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.167621"
                                 y3="1.339948"
                                 z3="2.048435"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.044008"
                                 y3="-3.540326"
                                 z3="-0.086916"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.423381"
                                 y3="3.413214"
                                 z3="2.048435"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.173211"
                                 y3="-5.337678"
                                 z3="0.081449"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.459642"
                                 y3="-2.528173"
                                 z3="4.551192"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.173211"
                                 y3="5.337678"
                                 z3="0.081449"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.919283"
                                 y3="0.0000"
                                 z3="4.551192"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0762,-3.5894,-.0694;4.7092,-2.5188,.0814;.0762,3.5894,-.0694;-2.1997,0,2.9322;3.0704,-1.8606,-.0694;1.0998,1.905,2.9322;-3.1466,1.7287,-.0694;1.4596,2.5282,4.5512;-4.536,2.8188,.0814;-3.1466,-1.7287,-.0694;1.0998,-1.905,2.9322;3.0704,1.8606,-.0694;.7419,-1.285,.342;0,0,-1.7863;.7419,1.285,.342;-1.4838,0,.342;-2.8336,-1.7255,-1.8051;3.3853,0,.3745;-2.8336,1.7255,-1.8051;1.502,0,3.1628;2.9111,1.5912,-1.8051;-.751,-1.3008,3.1628;-.0775,3.3167,-1.8051;-1.6926,-2.9317,.3745;-1.6926,2.9317,.3745;-.0775,-3.3167,-1.8051;-.751,1.3008,3.1628;2.9111,-1.5912,-1.8051;2.7442,-2.0733,2.0484;4.7092,2.5188,.0814;2.7442,2.0733,2.0484;-4.088,0,-.0869;.4234,-3.4132,2.0484;2.044,3.5403,-.0869;-3.1676,-1.3399,2.0484;0,0,-.2852;-4.536,-2.8188,.0814;-3.1676,1.3399,2.0484;2.044,-3.5403,-.0869;.4234,3.4132,2.0484;-.1732,-5.3377,.0814;1.4596,-2.5282,4.5512;-.1732,5.3377,.0814;-2.9193,0,4.5512;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.17810074</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129732</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">0.00031013</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">0.00129732</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031013</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074433</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">0.00028424</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="Mo"
                                 id="a1"
                                 x3="0.076381"
                                 y3="-3.589085"
                                 z3="-0.069642"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.708872"
                                 y3="-2.519091"
                                 z3="0.081215"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.076381"
                                 y3="3.589085"
                                 z3="-0.069642"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-2.199718"
                                 y3="0.0000"
                                 z3="2.932818"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="3.070048"
                                 y3="-1.860691"
                                 z3="-0.069642"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="1.099859"
                                 y3="1.905012"
                                 z3="2.932818"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-3.14643"
                                 y3="1.728394"
                                 z3="-0.069642"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.460014"
                                 y3="2.528818"
                                 z3="4.55171"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.536032"
                                 y3="2.818457"
                                 z3="0.081215"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-3.14643"
                                 y3="-1.728394"
                                 z3="-0.069642"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="1.099859"
                                 y3="-1.905012"
                                 z3="2.932818"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="3.070048"
                                 y3="1.860691"
                                 z3="-0.069642"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.741882"
                                 y3="-1.284977"
                                 z3="0.34177"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.0000"
                                 y3="0.0000"
                                 z3="-1.786345"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.741882"
                                 y3="1.284977"
                                 z3="0.34177"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.483763"
                                 y3="-0.0000"
                                 z3="0.34177"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.83367"
                                 y3="-1.725535"
                                 z3="-1.805435"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.385246"
                                 y3="-0.0000"
                                 z3="0.374242"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.83367"
                                 y3="1.725535"
                                 z3="-1.805435"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.502001"
                                 y3="-0.0000"
                                 z3="3.163466"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.911192"
                                 y3="1.591263"
                                 z3="-1.805435"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-0.751001"
                                 y3="-1.300771"
                                 z3="3.163466"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-0.077522"
                                 y3="3.316798"
                                 z3="-1.805435"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.692623"
                                 y3="-2.931709"
                                 z3="0.374242"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.692623"
                                 y3="2.931709"
                                 z3="0.374242"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.077522"
                                 y3="-3.316798"
                                 z3="-1.805435"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-0.751001"
                                 y3="1.300771"
                                 z3="3.163466"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="2.911192"
                                 y3="-1.591263"
                                 z3="-1.805435"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="2.744093"
                                 y3="-2.072922"
                                 z3="2.048573"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.708872"
                                 y3="2.519091"
                                 z3="0.081215"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="2.744093"
                                 y3="2.072922"
                                 z3="2.048573"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-4.087561"
                                 y3="0.0000"
                                 z3="-0.086734"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.423157"
                                 y3="-3.412915"
                                 z3="2.048573"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="2.043781"
                                 y3="3.539932"
                                 z3="-0.086734"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-3.16725"
                                 y3="-1.339993"
                                 z3="2.048573"/>
                           <atom elementType="P"
                                 id="a36"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="-0.285373"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-4.536032"
                                 y3="-2.818457"
                                 z3="0.081215"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.16725"
                                 y3="1.339993"
                                 z3="2.048573"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="2.043781"
                                 y3="-3.539932"
                                 z3="-0.086734"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.423157"
                                 y3="3.412915"
                                 z3="2.048573"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.172839"
                                 y3="-5.337548"
                                 z3="0.081215"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.460014"
                                 y3="-2.528818"
                                 z3="4.55171"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.172839"
                                 y3="5.337548"
                                 z3="0.081215"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.920028"
                                 y3="0.0000"
                                 z3="4.55171"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="Mo9O34P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1438.4133609999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0764,-3.5891,-.0696;4.7089,-2.5191,.0812;.0764,3.5891,-.0696;-2.1997,0,2.9328;3.07,-1.8607,-.0696;1.0999,1.905,2.9328;-3.1464,1.7284,-.0696;1.46,2.5288,4.5517;-4.536,2.8185,.0812;-3.1464,-1.7284,-.0696;1.0999,-1.905,2.9328;3.07,1.8607,-.0696;.7419,-1.285,.3418;0,0,-1.7863;.7419,1.285,.3418;-1.4838,0,.3418;-2.8337,-1.7255,-1.8054;3.3852,0,.3742;-2.8337,1.7255,-1.8054;1.502,0,3.1635;2.9112,1.5913,-1.8054;-.751,-1.3008,3.1635;-.0775,3.3168,-1.8054;-1.6926,-2.9317,.3742;-1.6926,2.9317,.3742;-.0775,-3.3168,-1.8054;-.751,1.3008,3.1635;2.9112,-1.5913,-1.8054;2.7441,-2.0729,2.0486;4.7089,2.5191,.0812;2.7441,2.0729,2.0486;-4.0876,0,-.0867;.4232,-3.4129,2.0486;2.0438,3.5399,-.0867;-3.1673,-1.34,2.0486;0,0,-.2854;-4.536,-2.8185,.0812;-3.1673,1.34,2.0486;2.0438,-3.5399,-.0867;.4232,3.4129,2.0486;-.1728,-5.3375,.0812;1.46,-2.5288,4.5517;-.1728,5.3375,.0812;-2.92,0,4.5517;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-14.17811492</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081830</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">0.00021667</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">0.00081830</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021667</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097081</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">0.00041574</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">C(3V)</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-9</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="44">97.90540600 15.99491400 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 30.97376100 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400</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">41853.2211 41853.2211 56761.0917</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">3</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">C(3V</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">47.701</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">37.644</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">199.398</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">284.744</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">101.069</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">102.846</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">181.919</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">187.881</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">15093.89</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">153.42</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">15500.78</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">3.023348</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="Mo9O34P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1438.4133609999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/9Mo.O4P.30O/c;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo9O30.O4P/c10-1(11)25-2(12,13)29-5(18,19)27-6(20,21)30-4(16,17)26-3(14,15,28-1)33-8(23,34-4)37-7(22,31-1,32-2)38-9(24,35-5,36-6)39-8;1-5(2,3)4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;10;11;12;13,14,15,16,36;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;42;43;44/E:;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:44nMoO1MoMoMoMoMoO1O1MoMoMoO1O1O1O1O1OO1OO1OO1OOO1OO1OO1OOOOOP4O1OOOO1O1O1O1/rB:;;;s2;;;s6;s7;;;;;;;;s10;s5s12;s7;s6s11;s12;s4s11;s3;s1s10;s3s7;s1;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;s11;s3;s4;/rC:.0764,-3.5891,-.0696;4.7089,-2.5191,.0812;.0764,3.5891,-.0696;-2.1997,0,2.9328;3.07,-1.8607,-.0696;1.0999,1.905,2.9328;-3.1464,1.7284,-.0696;1.46,2.5288,4.5517;-4.536,2.8185,.0812;-3.1464,-1.7284,-.0696;1.0999,-1.905,2.9328;3.07,1.8607,-.0696;.7419,-1.285,.3418;0,0,-1.7863;.7419,1.285,.3418;-1.4838,0,.3418;-2.8337,-1.7255,-1.8054;3.3852,0,.3742;-2.8337,1.7255,-1.8054;1.502,0,3.1635;2.9112,1.5913,-1.8054;-.751,-1.3008,3.1635;-.0775,3.3168,-1.8054;-1.6926,-2.9317,.3742;-1.6926,2.9317,.3742;-.0775,-3.3168,-1.8054;-.751,1.3008,3.1635;2.9112,-1.5913,-1.8054;2.7441,-2.0729,2.0486;4.7089,2.5191,.0812;2.7441,2.0729,2.0486;-4.0876,0,-.0867;.4232,-3.4129,2.0486;2.0438,3.5399,-.0867;-3.1673,-1.34,2.0486;0,0,-.2854;-4.536,-2.8185,.0812;-3.1673,1.34,2.0486;2.0438,-3.5399,-.0867;.4232,3.4129,2.0486;-.1728,-5.3375,.0812;1.46,-2.5288,4.5517;-.1728,5.3375,.0812;-2.92,0,4.5517;/R:/0/N:1,5,10,7,12,3,11,4,6,26,41,2,28,17,37,9,19,21,30,23,43,42,44,8,39,32,34,24,18,25,33,29,35,38,31,40,22,20,27;13,14,15,16,36/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15,16,17,18,19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33,34,35,36)(37,38,39);(1,2,3,4)/CRV:10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1;1.1,2.1,3.1,4.1,5.4</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="80">29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="80">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 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 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 4.000 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="80"
                            units="nonsi:electronvolt">-6.540 -6.466 -6.293 -6.080 -5.760 -5.533 -5.412 -5.188 -5.111 -4.702 -1.310 -0.999 -0.697 -0.583 -0.278 0.106 0.414 0.589 1.162 2.137 -7.614 -7.384 -7.211 -7.010 -6.332 -6.062 -5.613 -5.259 -4.882 -4.596 -1.970 -1.483 -1.285 -0.675 1.176 2.130 3.244 4.381 4.838 5.855 -8.576 -8.511 -8.385 -8.300 -8.187 -8.061 -7.869 -7.804 -7.519 -7.450 -7.305 -7.219 -7.065 -6.943 -6.598 -6.461 -6.326 -6.032 -5.724 -5.590 -5.538 -5.362 -5.294 -5.271 -5.144 -5.098 -4.987 -4.782 -4.206 -4.128 -1.790 -1.698 -1.451 -1.289 -1.173 -0.990 -0.820 -0.798 -0.412 0.377</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="80">A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1 E1</array>
                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies">
                     <array dataType="xsd:string" dictRef="cc:irrep" size="596">A1 E1 A1 A1 E1 E1 A2 A1 E1 A1 E1 E1 A2 A1 E1 A1 E1 A2 E1 A1 E1 E1 A2 E1 A1 A2 E1 A1 E1 A1 E1 A1 E1 A1 A2 E1 E1 A1 E1 E1 A1 A2 E1 A1 A1 E1 E1 A2 A1 E1 A1 A2 E1 A2 E1 E1 A1 A1 E1 A1 E1 E1 A1 E1 A1 E1 A2 E1 A1 A2 E1 A1 E1 E1 A1 A2 E1 E1 A2 E1 A1 E1 A2 E1 A2 E1 E1 A1 A1 E1 A2 E1 A1 A1 A2 E1 A1 E1 A2 E1 E1 A1 A1 E1 E1 E1 A2 A1 E1 A1 E1 E1 A2 E1 A1 A2 E1 E1 A2 E1 E1 A2 E1 A1 E1 A2 E1 A1 E1 E1 E1 A1 A2 A1 E1 A1 A1 E1 A1 A1 E1 E1 A1 A2 E1 E1 E1 A2 A1 E1 E1 E1 A1 A2 A1 E1 A1 E1 E1 A1 A1 A2 E1 A2 E1 A1 E1 E1 A1 A1 A2 E1 E1 A1 E1 E1 A2 A1 E1 E1 A1 A2 E1 A1 A1 E1 A2 E1 E1 A2 A1 A1 E1 E1 A1 E1 A1 A2 E1 E1 E1 E1 A2 A2 E1 A1 E1 E1 E1 A2 E1 A2 A1 A1 A2 E1 A1 E1 A1 E1 A1 E1 A2 A1 E1 E1 A1 E1 A1 E1 E1 A1 E1 A2 A1 A1 E1 A2 E1 E1 A1 E1 E1 A1 A1 E1 E1 A2 E1 E1 A1 A2 A1 A2 E1 E1 E1 A1 E1 A1 A2 E1 E1 E1 A1 A2 E1 A2 E1 A1 A2 A1 E1 E1 E1 A1 A2 E1 E1 A1 E1 A1 E1 A2 E1 E1 A1 E1 A2 E1 A1 E1 A2 E1 E1 A1 A2 A1 E1 A2 A1 E1 A1 E1 E1 E1 E1 A2 A1 A1 A2 E1 A1 E1 A1 E1 E1 A1 A2 E1 E1 E1 A2 A1 A2 E1 A2 A1 E1 A2 E1 A1 E1 A1 E1 E1 E1 A2 A1 E1 E1 E1 A2 E1 A1 A2 E1 E1 A1 A2 E1 A1 E1 E1 A2 A1 E1 A2 E1 E1 A1 E1 A2 E1 A1 A2 E1 A1 E1 A2 A1 E1 E1 E1 A1 A2 E1 A2 A1 E1 E1 E1 A1 A2 E1 A1 A2 E1 E1 E1 E1 A2 E1 A2 A1 E1 A1 E1 A2 A1 E1 E1 E1 A1 A2 A1 E1 A1 E1 E1 A1 E1 A1 E1 A2 E1 E1 A1 A2 A1 E1 A1 E1 A2 E1 E1 A2 E1 E1 A2 A1 A1 E1 A2 E1 E1 A1 E1 E1 A1 E1 A2 E1 A2 E1 A1 A2 A1 E1 E1 E1 A2 A1 E1 A1 E1 E1 A1 A2 E1 A1 A2 E1 A1 A1 E1 E1 E1 A2 A1 A2 E1 E1 A1 A1 E1 E1 A1 A1 A1 E1 E1 E1 A2 A1 E1 E1 A1 E1 A1 A1 E1 A1 A2 E1 A1 E1 E1 A1 E1 A2 E1 A1 E1 E1 A2 A1 A2 E1 E1 E1 A1 E1 A1 A2 E1 E1 E1 A1 E1 A1 A2 E1 A2 E1 A1 A2 A1 E1 E1 A2 A1 A2 E1 A2 E1 E1 A1 E1 E1 A1 A2 A1 E1 E1 A1 A2 E1 E1 E1 A1 E1 E1 A1 E1 A1 E1 E1 A1 A2 E1 E1 A2 A2 E1 A2 A1 E1 E1 A2 A1 E1 A1 E1 A1 E1 E1 A1 E1 A1 A2 A1 A2 E1 E1 E1 A1 E1 A1 A2 E1 A1 E1 A1 E1 A1</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="596"
                            units="nonsi:electronvolt">-172.5495 -122.9380 -122.8813 -66.1065 -66.1060 -66.1028 -66.1020 -65.8769 -65.8757 -40.4786 -40.4762 -40.4612 -40.4563 -40.3660 -40.3515 -40.3511 -40.3481 -40.3337 -40.3239 -40.2702 -40.2664 -40.2646 -40.2410 -40.0967 -40.0797 -40.0685 -40.0333 -23.7970 -21.8048 -21.7268 -21.4036 -21.3284 -21.1112 -21.0350 -20.9554 -20.9477 -20.9305 -20.9048 -20.8853 -20.8716 -20.8295 -20.8223 -20.8194 -20.7304 -20.6809 -20.6058 -20.3671 -20.2973 -20.1628 -20.1129 -11.8018 -10.1246 -9.8741 -9.6883 -9.5632 -9.4149 -9.0316 -8.9736 -8.8677 -8.7023 -8.5759 -8.5115 -8.4864 -8.3851 -8.3621 -8.3003 -8.2457 -8.1866 -8.1080 -8.0984 -8.0610 -7.9395 -7.8686 -7.8037 -7.6799 -7.6141 -7.5192 -7.4498 -7.3845 -7.3046 -7.2426 -7.2194 -7.2107 -7.0647 -7.0103 -6.9430 -6.5979 -6.5401 -6.4656 -6.4610 -6.3325 -6.3257 -6.2931 -6.0801 -6.0615 -6.0318 -5.7603 -5.7241 -5.6127 -5.5897 -5.5381 -5.5332 -5.4121 -5.3617 -5.2943 -5.2706 -5.2588 -5.1881 -5.1435 -5.1109 -5.0975 -4.9873 -4.8824 -4.7815 -4.7022 -4.5961 -4.2060 -4.1280 -1.9703 -1.7899 -1.6978 -1.4826 -1.4514 -1.3101 -1.2886 -1.2850 -1.1730 -0.9995 -0.9897 -0.8197 -0.7981 -0.6967 -0.6746 -0.5829 -0.4119 -0.2782 0.1060 0.3775 0.4136 0.5890 0.7390 0.8668 1.1616 1.1757 1.2202 1.3957 1.8847 2.1296 2.1369 2.2107 2.6607 3.1427 3.1713 3.2442 3.3013 3.3438 3.6092 3.7583 4.0428 4.0868 4.3728 4.3812 4.6460 4.8377 4.8389 4.9016 4.9018 5.4509 5.5797 5.8262 5.8547 5.9229 5.9900 6.1511 6.1515 6.4142 6.5571 6.5614 6.6869 6.8636 6.9585 6.9589 7.5173 7.5616 7.7947 8.2628 8.3508 8.4104 8.5928 8.9937 9.0655 9.1531 9.1735 9.2350 9.4912 9.6705 9.9469 9.9959 10.3285 10.6066 10.8290 11.0482 11.2591 11.5297 11.5898 11.7257 11.7848 12.1641 12.3010 12.3383 12.7883 13.0272 13.2655 13.8633 13.8874 14.1351 14.2419 14.4818 15.0465 15.0563 15.4549 16.0475 16.3208 16.3915 16.4129 16.8127 16.8294 16.8757 17.3591 17.7689 17.8447 17.9347 18.1063 18.3781 18.4467 18.7069 18.7188 18.9133 18.9530 19.2467 19.3035 19.7022 19.9127 19.9564 20.3761 20.4671 20.6158 20.7791 20.9954 21.1286 21.4053 21.5150 21.6327 21.6931 21.7505 21.8523 22.5155 22.6482 22.8761 23.0529 23.3461 23.4086 23.7600 24.1329 24.1611 24.1865 24.2408 24.2982 24.7021 24.7193 24.7765 24.8532 24.9708 25.3434 25.8186 25.9196 26.0386 26.0840 26.4216 26.5479 26.6162 26.7813 27.1801 27.3038 27.5091 27.8900 28.0008 28.0810 28.1706 28.2522 28.3646 28.3847 28.4173 28.5523 29.3178 29.3652 29.3848 29.8118 29.8526 30.1217 30.4997 30.5593 31.1276 31.1738 31.2940 31.4916 31.5369 31.6126 31.9446 32.0694 32.1304 32.5770 32.6111 32.8055 32.9782 33.1251 33.3669 33.5015 33.6321 33.7280 33.8258 34.0844 34.1802 34.3652 34.4300 34.5040 34.5072 34.5483 34.5892 34.7788 34.8751 34.9541 35.2159 35.2836 35.4736 35.5509 35.5949 35.6577 35.6678 35.8329 36.1630 36.3779 36.6388 36.8112 37.0264 37.1612 37.2841 37.4049 37.4773 37.7648 37.8670 37.9048 37.9179 38.0513 38.5418 38.5454 38.8355 38.8953 38.9641 39.1033 39.1659 39.5575 39.7493 39.9347 40.0682 40.1216 40.1322 40.3158 40.5409 40.8351 40.9951 41.0132 41.0637 41.2878 41.4166 41.5163 41.8882 41.9715 42.0738 42.0868 42.4947 42.7775 42.8717 43.1114 43.3726 43.8098 43.9957 44.0018 44.3742 45.1688 45.5474 45.7038 46.0942 46.2401 46.2459 46.6381 47.3699 47.5984 47.6340 48.1649 48.3619 49.0740 49.2068 49.3399 49.7113 49.9957 50.5525 51.2127 51.3356 52.0666 52.1892 52.2858 52.7856 52.8475 52.9209 53.7552 53.8318 54.0356 54.2228 54.5351 54.5950 54.8148 55.0014 55.2471 55.6636 56.4765 56.6974 57.0341 57.4172 57.9112 58.0252 58.2699 58.2792 58.5407 59.3701 59.7950 59.9495 60.3925 61.0877 61.8334 61.9181 62.0055 63.3223 63.6256 63.6372 64.0072 64.4674 64.7265 64.8728 65.6063 65.7167 66.6554 66.9199 67.0915 68.2692 68.7948 68.9204 68.9462 69.1208 70.6832 72.4735 72.5827 72.7035 73.0732 75.3703 75.9814 77.4380 78.8178 79.0434 81.3355 81.8728 82.4393 83.7496 83.7980 85.5204 85.9215 88.3651 89.3406 90.6848 91.1328 91.4359 92.5813 92.6392 92.8063 117.6481 119.9623 121.7811 122.7740 123.0398 123.5680 124.1026 124.4294 124.8688 125.2611 125.9623 126.1736 126.7407 126.7523 127.5228 127.5414 128.0912 128.2932 128.3208 128.7438 129.0382 129.1570 129.8707 130.1683 130.3521 131.0309 131.5117 131.8251 132.3155 132.5672 132.6197 132.9354 133.1402 133.6748 133.8244 134.0191 134.6939 134.8457 135.5438 135.9729 136.0012 136.0272 136.3626 137.0036 137.0255 138.0252 138.1858 138.7121 139.0380 139.1060 139.9900 140.0333 140.4249 140.8113 141.6548 142.9719 143.6523 143.7752 144.1667 144.3549 145.2864 145.6869 146.5611 147.1404 147.2351 148.5553 149.2811 150.2864 150.7932 150.8961 156.3460 159.6627 160.4712 162.6260 163.1511 163.3284 164.7990 166.5980 168.7101 170.8364 172.6782 175.1171 175.7823 176.3861 178.0780 181.6062 304.6544 310.8909 348.0581 914.5478 915.0556 917.4101 919.5962 919.7216 923.0722 925.0283 925.6687 927.7630 927.9088 931.2683 936.0851 937.2399 938.8719 941.8928 944.4164 944.6912 947.2408 949.7887 956.5823 965.0916 970.2760 976.5529</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000074670</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00040650173303</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00016057519705</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="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">2.1456 -0.8320 2.1456 2.1509 2.1456 2.1509 2.1456 -0.8527 -0.8320 2.1456 2.1509 2.1456 -1.0358 -0.9149 -1.0358 -1.0358 -0.7769 -0.9443 -0.7769 -0.9266 -0.7769 -0.9266 -0.7769 -0.9443 -0.9443 -0.7769 -0.9266 -0.7769 -0.9338 -0.8320 -0.9338 -0.9606 -0.9338 -0.9606 -0.9338 2.0047 -0.8320 -0.9338 -0.9606 -0.9338 -0.8320 -0.8527 -0.8320 -0.8527</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="44">1.9850 1.9554 1.9850 1.9775 1.9850 1.9775 1.9850 1.9540 1.9554 1.9850 1.9775 1.9850 1.9038 1.9002 1.9038 1.9038 1.9628 1.9363 1.9628 1.9324 1.9628 1.9324 1.9628 1.9363 1.9363 1.9628 1.9324 1.9628 1.9410 1.9554 1.9410 1.9392 1.9410 1.9392 1.9410 2.5658 1.9554 1.9410 1.9392 1.9410 1.9554 1.9540 1.9554 1.9540</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="44">6.1383 4.8497 6.1383 6.1373 6.1383 6.1373 6.1383 4.8717 4.8497 6.1383 6.1373 6.1383 5.0974 4.9784 5.0974 5.0974 4.7860 4.9825 4.7860 4.9703 4.7860 4.9703 4.7860 4.9825 4.9825 4.7860 4.9703 4.7860 4.9685 4.8497 4.9685 4.9951 4.9685 4.9951 4.9685 7.6267 4.8497 4.9685 4.9951 4.9685 4.8497 4.8717 4.8497 4.8717</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="44">3.7311 0.0268 3.7311 3.7343 3.7311 3.7343 3.7311 0.0270 0.0268 3.7311 3.7343 3.7311 0.0346 0.0363 0.0346 0.0346 0.0281 0.0255 0.0281 0.0238 0.0281 0.0238 0.0281 0.0255 0.0255 0.0281 0.0238 0.0281 0.0243 0.0268 0.0243 0.0263 0.0243 0.0263 0.0243 0.8027 0.0268 0.0243 0.0263 0.0243 0.0268 0.0270 0.0268 0.0270</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="44">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="44">Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="44">3.151401 -1.117543 3.151401 3.156624 3.151543 3.156626 3.151546 -1.143536 -1.117561 3.151546 3.156626 3.151543 -1.124600 -0.984842 -1.124600 -1.124595 -1.066950 -1.235839 -1.066950 -1.238186 -1.066873 -1.238121 -1.066876 -1.235823 -1.235823 -1.066876 -1.238121 -1.066873 -1.224470 -1.117543 -1.224470 -1.232225 -1.224424 -1.232173 -1.224429 1.982166 -1.117561 -1.224429 -1.232173 -1.224424 -1.117509 -1.143536 -1.117509 -1.143557</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="44">2.363158 -0.934982 2.363158 2.346759 2.363286 2.346759 2.363236 -0.958454 -0.934995 2.363236 2.346759 2.363286 -0.845772 -0.891584 -0.845772 -0.845756 -0.874578 -0.919877 -0.874578 -0.947849 -0.874546 -0.947788 -0.874558 -0.919846 -0.919846 -0.874558 -0.947788 -0.874546 -1.020042 -0.934982 -1.020042 -0.994488 -1.020030 -0.994421 -1.019997 1.648378 -0.934995 -1.019997 -0.994421 -1.020030 -0.934996 -0.958454 -0.934996 -0.958453</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="44">2.457083 -0.912431 2.457083 2.448559 2.456840 2.448200 2.456787 -0.923495 -0.911740 2.456787 2.448200 2.456840 -0.907060 -0.801976 -0.907060 -0.914318 -0.883557 -1.009571 -0.883557 -1.048346 -0.883373 -1.048604 -0.883812 -1.009165 -1.009165 -0.883812 -1.048604 -0.883373 -1.035855 -0.912431 -1.035855 -1.075148 -1.035578 -1.075889 -1.035677 1.603632 -0.911740 -1.035677 -1.075889 -1.035578 -0.912320 -0.923495 -0.912320 -0.923539</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.00000000 0.00000000 -31.03261296</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">31.03261296</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-38.67253422 -0.00000000 -0.00000000 -38.67253422 0.00000000 77.34506843</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-259.9496</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">340.6213</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-45.8263</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-319.0556</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-101.5960</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-385.8061</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 05:01:02  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 05:01:03  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 05:01:03  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 05:01:04  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">Feb11-2023 05:01:05  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb11-2023 05:01:05  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">Feb11-2023 05:01:06  Nodes: 1  Procs: 24</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-9</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.66319987</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.99107336</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-13.93580648</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.13803360</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.15358443</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.16347483</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.16735694</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17017257</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17281239</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17372921</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17492687</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17582274</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17746180</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17782581</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17796744</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17802602</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17803398</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17810074</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-14.17811492</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
