<?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">2019-11-09</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">Feb16-2021 20:07:01</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Nb"
                        id="a1"
                        x3="2.5477"
                        y3="-0.0230"
                        z3="-0.2280"/>
                  <atom elementType="Nb"
                        id="a2"
                        x3="-2.3923"
                        y3="0.0397"
                        z3="0.0198"/>
                  <atom elementType="Nb"
                        id="a3"
                        x3="-0.1584"
                        y3="-2.2291"
                        z3="-0.6133"/>
                  <atom elementType="Nb"
                        id="a4"
                        x3="-0.1367"
                        y3="2.0844"
                        z3="-1.0711"/>
                  <atom elementType="Nb"
                        id="a5"
                        x3="0.0737"
                        y3="0.0813"
                        z3="2.0226"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.3776"
                        y3="0.0519"
                        z3="-0.5042"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.2697"
                        y3="-0.0244"
                        z3="-0.3816"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.0861"
                        y3="-0.0408"
                        z3="-0.3407"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.8916"
                        y3="-1.6132"
                        z3="-0.8303"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.0621"
                        y3="1.8431"
                        z3="-0.5040"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.0804"
                        y3="-0.0035"
                        z3="1.5576"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.9962"
                        y3="-0.0730"
                        z3="1.8164"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.1079"
                        y3="-1.9322"
                        z3="-2.5386"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.3248"
                        y3="2.1389"
                        z3="-2.7931"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.0658"
                        y3="-3.9501"
                        z3="-0.6155"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.0943"
                        y3="3.7356"
                        z3="-0.5618"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.1310"
                        y3="-1.8015"
                        z3="1.2398"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.0672"
                        y3="1.7871"
                        z3="1.5398"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.1757"
                        y3="0.0124"
                        z3="3.7417"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-2.0404"
                        y3="-1.8467"
                        z3="-0.4714"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.8271"
                        y3="1.4962"
                        z3="-1.0195"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0273"
                        y3="-0.9944"
                        z3="-2.7917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="HNb5O16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">720.5223000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5477,-.023,-.228;-2.3923,.0397,.0198;-.1584,-2.2291,-.6133;-.1367,2.0844,-1.0711;.0737,.0813,2.0226;-.3776,.0519,-.5042;4.2697,-.0244,-.3816;-4.0861,-.0408,-.3407;1.8916,-1.6132,-.8303;-2.0621,1.8431,-.504;2.0804,-.0035,1.5576;-1.9962,-.073,1.8164;-.1079,-1.9322,-2.5386;-.3248,2.1389,-2.7931;-.0658,-3.9501,-.6155;.0943,3.7356,-.5618;.131,-1.8015,1.2398;.0672,1.7871,1.5398;.1757,.0124,3.7417;-2.0404,-1.8467,-.4714;1.8271,1.4962,-1.0195;.0273,-.9944,-2.7917;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2545" startLine="2543">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2549" startLine="2547">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2558" startLine="2551">
                     <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="Nb" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Nb</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Feb16-2021 20:06:58</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">Niobium</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">Feb16-2021 20:06:59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Feb16-2021 20:06:57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.42263228</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17257850</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">0.06946073</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">0.17257850</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06946073</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12153196</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">0.03962388</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="Nb"
                                 id="a1"
                                 x3="2.55966"
                                 y3="-0.024005"
                                 z3="-0.217839"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.397492"
                                 y3="0.038199"
                                 z3="0.024405"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.153409"
                                 y3="-2.239444"
                                 z3="-0.611559"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.135796"
                                 y3="2.093541"
                                 z3="-1.075045"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.074457"
                                 y3="0.072202"
                                 z3="2.041819"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.366035"
                                 y3="0.048987"
                                 z3="-0.497867"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.380315"
                                 y3="-0.02004"
                                 z3="-0.384691"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.194469"
                                 y3="-0.042892"
                                 z3="-0.353216"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.9130"
                                 y3="-1.661064"
                                 z3="-0.850201"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.089881"
                                 y3="1.878068"
                                 z3="-0.519805"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.108919"
                                 y3="-0.00644"
                                 z3="1.610578"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.017491"
                                 y3="-0.075753"
                                 z3="1.866468"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.120277"
                                 y3="-1.91768"
                                 z3="-2.596308"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.338971"
                                 y3="2.134361"
                                 z3="-2.890784"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.058234"
                                 y3="-4.058486"
                                 z3="-0.639116"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.100666"
                                 y3="3.847659"
                                 z3="-0.584904"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.136818"
                                 y3="-1.842865"
                                 z3="1.279872"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.068891"
                                 y3="1.842219"
                                 z3="1.548212"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.175802"
                                 y3="-0.00823"
                                 z3="3.863278"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.070097"
                                 y3="-1.875739"
                                 z3="-0.482882"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.853785"
                                 y3="1.53175"
                                 z3="-1.042977"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.007064"
                                 y3="-0.975567"
                                 z3="-2.814431"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5597,-.024,-.2178;-2.3975,.0382,.0244;-.1534,-2.2394,-.6116;-.1358,2.0935,-1.075;.0745,.0722,2.0418;-.366,.049,-.4979;4.3803,-.02,-.3847;-4.1945,-.0429,-.3532;1.913,-1.6611,-.8502;-2.0899,1.8781,-.5198;2.1089,-.0064,1.6106;-2.0175,-.0758,1.8665;-.1203,-1.9177,-2.5963;-.339,2.1344,-2.8908;-.0582,-4.0585,-.6391;.1007,3.8477,-.5849;.1368,-1.8429,1.2799;.0689,1.8422,1.5482;.1758,-.0082,3.8633;-2.0701,-1.8757,-.4829;1.8538,1.5317,-1.043;.0071,-.9756,-2.8144;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</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">-7.49765384</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04265169</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">0.01117997</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">0.04265169</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01117997</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03578659</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">0.01212285</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="Nb"
                                 id="a1"
                                 x3="2.56792"
                                 y3="-0.024553"
                                 z3="-0.209691"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.40019"
                                 y3="0.036255"
                                 z3="0.025895"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.146462"
                                 y3="-2.241781"
                                 z3="-0.6105"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.133498"
                                 y3="2.096444"
                                 z3="-1.074455"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.075159"
                                 y3="0.070049"
                                 z3="2.050994"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.358088"
                                 y3="0.046613"
                                 z3="-0.491372"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.390391"
                                 y3="-0.016989"
                                 z3="-0.377166"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.206712"
                                 y3="-0.041711"
                                 z3="-0.343037"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.927576"
                                 y3="-1.675365"
                                 z3="-0.853559"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.102152"
                                 y3="1.887663"
                                 z3="-0.53578"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.124817"
                                 y3="-0.006686"
                                 z3="1.631161"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.028553"
                                 y3="-0.070931"
                                 z3="1.882274"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.13472"
                                 y3="-1.903737"
                                 z3="-2.623149"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.33713"
                                 y3="2.10721"
                                 z3="-2.89517"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.051155"
                                 y3="-4.064558"
                                 z3="-0.657015"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.097671"
                                 y3="3.867254"
                                 z3="-0.620691"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.136219"
                                 y3="-1.861097"
                                 z3="1.298708"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.071462"
                                 y3="1.849204"
                                 z3="1.552339"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.171213"
                                 y3="-0.016489"
                                 z3="3.876823"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.079305"
                                 y3="-1.887974"
                                 z3="-0.491917"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.870221"
                                 y3="1.542677"
                                 z3="-1.048758"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.017458"
                                 y3="-0.952716"
                                 z3="-2.812928"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5679,-.0246,-.2097;-2.4002,.0363,.0259;-.1465,-2.2418,-.6105;-.1335,2.0964,-1.0745;.0752,.07,2.051;-.3581,.0466,-.4914;4.3904,-.017,-.3772;-4.2067,-.0417,-.343;1.9276,-1.6754,-.8536;-2.1022,1.8877,-.5358;2.1248,-.0067,1.6312;-2.0286,-.0709,1.8823;-.1347,-1.9037,-2.6231;-.3371,2.1072,-2.8952;-.0512,-4.0646,-.657;.0977,3.8673,-.6207;.1362,-1.8611,1.2987;.0715,1.8492,1.5523;.1712,-.0165,3.8768;-2.0793,-1.888,-.4919;1.8702,1.5427,-1.0488;-.0175,-.9527,-2.8129;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</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">-7.50232456</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02573964</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">0.00791316</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">0.02573964</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00791316</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05484601</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">0.01812888</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="Nb"
                                 id="a1"
                                 x3="2.579679"
                                 y3="-0.025856"
                                 z3="-0.198759"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.404761"
                                 y3="0.031987"
                                 z3="0.026226"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.134113"
                                 y3="-2.242434"
                                 z3="-0.60963"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.1296"
                                 y3="2.0995"
                                 z3="-1.073356"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.07603"
                                 y3="0.068983"
                                 z3="2.061974"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.345274"
                                 y3="0.041967"
                                 z3="-0.480285"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.395695"
                                 y3="-0.013615"
                                 z3="-0.365239"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.214843"
                                 y3="-0.04052"
                                 z3="-0.319898"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.947853"
                                 y3="-1.690854"
                                 z3="-0.857766"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.118366"
                                 y3="1.892674"
                                 z3="-0.563004"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.147134"
                                 y3="-0.008565"
                                 z3="1.654558"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.044332"
                                 y3="-0.061037"
                                 z3="1.895972"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.156517"
                                 y3="-1.877453"
                                 z3="-2.656941"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.329052"
                                 y3="2.05534"
                                 z3="-2.892246"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.038082"
                                 y3="-4.059742"
                                 z3="-0.689469"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.091151"
                                 y3="3.886201"
                                 z3="-0.675537"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.13061"
                                 y3="-1.885181"
                                 z3="1.321591"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.075767"
                                 y3="1.854091"
                                 z3="1.557881"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.16283"
                                 y3="-0.025512"
                                 z3="3.884642"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.087862"
                                 y3="-1.902182"
                                 z3="-0.507698"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.895817"
                                 y3="1.554003"
                                 z3="-1.052315"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.062538"
                                 y3="-0.913012"
                                 z3="-2.787694"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5797,-.0259,-.1988;-2.4048,.032,.0262;-.1341,-2.2424,-.6096;-.1296,2.0995,-1.0734;.076,.069,2.062;-.3453,.042,-.4803;4.3957,-.0136,-.3652;-4.2148,-.0405,-.3199;1.9479,-1.6909,-.8578;-2.1184,1.8927,-.563;2.1471,-.0086,1.6546;-2.0443,-.061,1.896;-.1565,-1.8775,-2.6569;-.3291,2.0553,-2.8922;-.0381,-4.0597,-.6895;.0912,3.8862,-.6755;.1306,-1.8852,1.3216;.0758,1.8541,1.5579;.1628,-.0255,3.8846;-2.0879,-1.9022,-.5077;1.8958,1.554,-1.0523;-.0625,-.913,-2.7877;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</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">-7.50546061</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01936731</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">0.00520693</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">0.01936731</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00520693</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03973529</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">0.01319113</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="Nb"
                                 id="a1"
                                 x3="2.586094"
                                 y3="-0.028235"
                                 z3="-0.19415"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.409118"
                                 y3="0.026563"
                                 z3="0.023468"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.124487"
                                 y3="-2.240272"
                                 z3="-0.609057"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.126833"
                                 y3="2.098914"
                                 z3="-1.072926"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.076098"
                                 y3="0.071211"
                                 z3="2.065077"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.335505"
                                 y3="0.037105"
                                 z3="-0.471681"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.395385"
                                 y3="-0.014621"
                                 z3="-0.358366"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.215988"
                                 y3="-0.042581"
                                 z3="-0.298427"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.957115"
                                 y3="-1.696066"
                                 z3="-0.861048"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.124604"
                                 y3="1.884385"
                                 z3="-0.582981"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.157669"
                                 y3="-0.012717"
                                 z3="1.660919"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.052681"
                                 y3="-0.052491"
                                 z3="1.893499"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.169214"
                                 y3="-1.853117"
                                 z3="-2.670956"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.315355"
                                 y3="2.015605"
                                 z3="-2.885752"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.026528"
                                 y3="-4.049095"
                                 z3="-0.71419"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.084196"
                                 y3="3.889591"
                                 z3="-0.7076"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.123475"
                                 y3="-1.894972"
                                 z3="1.32931"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.078782"
                                 y3="1.854546"
                                 z3="1.560035"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.15641"
                                 y3="-0.024868"
                                 z3="3.880996"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.087697"
                                 y3="-1.907265"
                                 z3="-0.517432"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.912006"
                                 y3="1.556689"
                                 z3="-1.04685"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.101995"
                                 y3="-0.879528"
                                 z3="-2.748881"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5861,-.0282,-.1941;-2.4091,.0266,.0235;-.1245,-2.2403,-.6091;-.1268,2.0989,-1.0729;.0761,.0712,2.0651;-.3355,.0371,-.4717;4.3954,-.0146,-.3584;-4.216,-.0426,-.2984;1.9571,-1.6961,-.861;-2.1246,1.8844,-.583;2.1577,-.0127,1.6609;-2.0527,-.0525,1.8935;-.1692,-1.8531,-2.671;-.3154,2.0156,-2.8858;-.0265,-4.0491,-.7142;.0842,3.8896,-.7076;.1235,-1.895,1.3293;.0788,1.8545,1.56;.1564,-.0249,3.881;-2.0877,-1.9073,-.5174;1.912,1.5567,-1.0469;-.102,-.8795,-2.7489;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</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">-7.50647140</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01107759</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">0.00350208</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">0.01107759</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00350208</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06181591</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">0.01683855</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="Nb"
                                 id="a1"
                                 x3="2.591201"
                                 y3="-0.033184"
                                 z3="-0.192583"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.415941"
                                 y3="0.016917"
                                 z3="0.017002"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.112813"
                                 y3="-2.235169"
                                 z3="-0.608005"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.123833"
                                 y3="2.093599"
                                 z3="-1.074104"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.07573"
                                 y3="0.076416"
                                 z3="2.0633"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.322373"
                                 y3="0.029801"
                                 z3="-0.459995"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.397897"
                                 y3="-0.020958"
                                 z3="-0.3535"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.221455"
                                 y3="-0.049027"
                                 z3="-0.270102"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.961662"
                                 y3="-1.698935"
                                 z3="-0.864998"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.125392"
                                 y3="1.863473"
                                 z3="-0.606268"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.162639"
                                 y3="-0.020693"
                                 z3="1.659334"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.057921"
                                 y3="-0.042424"
                                 z3="1.880783"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.178323"
                                 y3="-1.814719"
                                 z3="-2.675277"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.292232"
                                 y3="1.97193"
                                 z3="-2.880976"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.011371"
                                 y3="-4.037743"
                                 z3="-0.743249"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.073052"
                                 y3="3.88688"
                                 z3="-0.736332"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.113056"
                                 y3="-1.899663"
                                 z3="1.330534"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.082616"
                                 y3="1.855935"
                                 z3="1.560054"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.1494"
                                 y3="-0.016824"
                                 z3="3.87415"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.082356"
                                 y3="-1.90792"
                                 z3="-0.526925"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.927301"
                                 y3="1.555715"
                                 z3="-1.032771"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.153321"
                                 y3="-0.834628"
                                 z3="-2.687065"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5912,-.0332,-.1926;-2.4159,.0169,.017;-.1128,-2.2352,-.608;-.1238,2.0936,-1.0741;.0757,.0764,2.0633;-.3224,.0298,-.46;4.3979,-.021,-.3535;-4.2215,-.049,-.2701;1.9617,-1.6989,-.865;-2.1254,1.8635,-.6063;2.1626,-.0207,1.6593;-2.0579,-.0424,1.8808;-.1783,-1.8147,-2.6753;-.2922,1.9719,-2.881;-.0114,-4.0377,-.7432;.0731,3.8869,-.7363;.1131,-1.8997,1.3305;.0826,1.8559,1.5601;.1494,-.0168,3.8742;-2.0824,-1.9079,-.5269;1.9273,1.5557,-1.0328;-.1533,-.8346,-2.6871;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</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">-7.50726232</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01438603</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">0.00387100</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">0.01438603</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00387100</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05740826</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">0.01629261</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="Nb"
                                 id="a1"
                                 x3="2.594836"
                                 y3="-0.039151"
                                 z3="-0.192657"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.423808"
                                 y3="0.005609"
                                 z3="0.009764"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.101902"
                                 y3="-2.228599"
                                 z3="-0.606766"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.121149"
                                 y3="2.084386"
                                 z3="-1.077061"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.075598"
                                 y3="0.082214"
                                 z3="2.05853"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.307748"
                                 y3="0.02268"
                                 z3="-0.446341"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.40382"
                                 y3="-0.030229"
                                 z3="-0.350087"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.23359"
                                 y3="-0.057614"
                                 z3="-0.242158"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.963116"
                                 y3="-1.702597"
                                 z3="-0.867678"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.122856"
                                 y3="1.839747"
                                 z3="-0.629327"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.162383"
                                 y3="-0.029194"
                                 z3="1.655683"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.058809"
                                 y3="-0.034429"
                                 z3="1.867578"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.184293"
                                 y3="-1.770579"
                                 z3="-2.671778"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.267748"
                                 y3="1.934857"
                                 z3="-2.8821"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.002803"
                                 y3="-4.030533"
                                 z3="-0.769781"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.060637"
                                 y3="3.881691"
                                 z3="-0.757982"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.103927"
                                 y3="-1.902444"
                                 z3="1.329277"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.086306"
                                 y3="1.860308"
                                 z3="1.55823"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.144207"
                                 y3="-0.006295"
                                 z3="3.869572"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.076884"
                                 y3="-1.90567"
                                 z3="-0.535068"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.938917"
                                 y3="1.554506"
                                 z3="-1.017187"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.200539"
                                 y3="-0.789883"
                                 z3="-2.629657"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5948,-.0392,-.1927;-2.4238,.0056,.0098;-.1019,-2.2286,-.6068;-.1211,2.0844,-1.0771;.0756,.0822,2.0585;-.3077,.0227,-.4463;4.4038,-.0302,-.3501;-4.2336,-.0576,-.2422;1.9631,-1.7026,-.8677;-2.1229,1.8397,-.6293;2.1624,-.0292,1.6557;-2.0588,-.0344,1.8676;-.1843,-1.7706,-2.6718;-.2677,1.9349,-2.8821;.0028,-4.0305,-.7698;.0606,3.8817,-.758;.1039,-1.9024,1.3293;.0863,1.8603,1.5582;.1442,-.0063,3.8696;-2.0769,-1.9057,-.5351;1.9389,1.5545,-1.0172;-.2005,-.7899,-2.6297;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</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">-7.50786519</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01608510</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">0.00430874</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">0.01608510</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00430874</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06070754</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">0.01954210</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="Nb"
                                 id="a1"
                                 x3="2.598206"
                                 y3="-0.047149"
                                 z3="-0.193447"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.434836"
                                 y3="-0.009573"
                                 z3="0.000983"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.089288"
                                 y3="-2.218743"
                                 z3="-0.605304"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.118322"
                                 y3="2.069253"
                                 z3="-1.08212"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.07606"
                                 y3="0.089746"
                                 z3="2.050346"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.287484"
                                 y3="0.014635"
                                 z3="-0.426092"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.413078"
                                 y3="-0.04378"
                                 z3="-0.346071"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.253947"
                                 y3="-0.069347"
                                 z3="-0.206491"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.963096"
                                 y3="-1.708727"
                                 z3="-0.869524"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.117793"
                                 y3="1.808978"
                                 z3="-0.658495"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.158057"
                                 y3="-0.03998"
                                 z3="1.650998"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.055774"
                                 y3="-0.026603"
                                 z3="1.852809"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.189819"
                                 y3="-1.711967"
                                 z3="-2.661489"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.237128"
                                 y3="1.893343"
                                 z3="-2.888331"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.018206"
                                 y3="-4.023926"
                                 z3="-0.800831"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.043084"
                                 y3="3.873144"
                                 z3="-0.780313"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.093887"
                                 y3="-1.905514"
                                 z3="1.326634"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.090854"
                                 y3="1.868759"
                                 z3="1.554624"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.139845"
                                 y3="0.007662"
                                 z3="3.865744"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.071623"
                                 y3="-1.900005"
                                 z3="-0.54447"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.950079"
                                 y3="1.553895"
                                 z3="-0.997205"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.251215"
                                 y3="-0.735319"
                                 z3="-2.568949"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5982,-.0471,-.1934;-2.4348,-.0096,.001;-.0893,-2.2187,-.6053;-.1183,2.0693,-1.0821;.0761,.0897,2.0503;-.2875,.0146,-.4261;4.4131,-.0438,-.3461;-4.2539,-.0693,-.2065;1.9631,-1.7087,-.8695;-2.1178,1.809,-.6585;2.1581,-.04,1.651;-2.0558,-.0266,1.8528;-.1898,-1.712,-2.6615;-.2371,1.8933,-2.8883;.0182,-4.0239,-.8008;.0431,3.8731,-.7803;.0939,-1.9055,1.3266;.0909,1.8688,1.5546;.1398,.0077,3.8657;-2.0716,-1.9,-.5445;1.9501,1.5539,-.9972;-.2512,-.7353,-2.5689;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</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">-7.50845815</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01418492</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">0.00431288</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">0.01418492</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00431288</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02335742</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">0.00740406</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="Nb"
                                 id="a1"
                                 x3="2.596964"
                                 y3="-0.050456"
                                 z3="-0.194434"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.443219"
                                 y3="-0.015152"
                                 z3="0.002216"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.087615"
                                 y3="-2.211791"
                                 z3="-0.604853"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.119471"
                                 y3="2.05966"
                                 z3="-1.084239"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.077307"
                                 y3="0.09316"
                                 z3="2.045441"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.278074"
                                 y3="0.014338"
                                 z3="-0.411343"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.413998"
                                 y3="-0.050629"
                                 z3="-0.344534"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.267998"
                                 y3="-0.072375"
                                 z3="-0.183134"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.96119"
                                 y3="-1.71459"
                                 z3="-0.867913"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.11786"
                                 y3="1.798125"
                                 z3="-0.670311"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.152407"
                                 y3="-0.044374"
                                 z3="1.650072"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.049623"
                                 y3="-0.025666"
                                 z3="1.853812"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.184489"
                                 y3="-1.694623"
                                 z3="-2.656482"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.229486"
                                 y3="1.881355"
                                 z3="-2.893724"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.016657"
                                 y3="-4.020635"
                                 z3="-0.807507"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.032431"
                                 y3="3.867037"
                                 z3="-0.784495"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.090715"
                                 y3="-1.908591"
                                 z3="1.326598"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.092656"
                                 y3="1.875482"
                                 z3="1.552756"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.141771"
                                 y3="0.011908"
                                 z3="3.86467"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.076337"
                                 y3="-1.89303"
                                 z3="-0.548089"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.94959"
                                 y3="1.556085"
                                 z3="-0.990779"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.234288"
                                 y3="-0.716458"
                                 z3="-2.580723"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.597,-.0505,-.1944;-2.4432,-.0152,.0022;-.0876,-2.2118,-.6049;-.1195,2.0597,-1.0842;.0773,.0932,2.0454;-.2781,.0143,-.4113;4.414,-.0506,-.3445;-4.268,-.0724,-.1831;1.9612,-1.7146,-.8679;-2.1179,1.7981,-.6703;2.1524,-.0444,1.6501;-2.0496,-.0257,1.8538;-.1845,-1.6946,-2.6565;-.2295,1.8814,-2.8937;.0167,-4.0206,-.8075;.0324,3.867,-.7845;.0907,-1.9086,1.3266;.0927,1.8755,1.5528;.1418,.0119,3.8647;-2.0763,-1.893,-.5481;1.9496,1.5561,-.9908;-.2343,-.7165,-2.5807;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</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">-7.50912791</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01045022</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">0.00372707</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">0.01045022</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00372707</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09440730</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">0.02966149</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="Nb"
                                 id="a1"
                                 x3="2.594738"
                                 y3="-0.059999"
                                 z3="-0.192113"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.475722"
                                 y3="-0.033786"
                                 z3="0.009522"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.079978"
                                 y3="-2.182154"
                                 z3="-0.605277"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.123386"
                                 y3="2.023221"
                                 z3="-1.090486"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.084374"
                                 y3="0.10605"
                                 z3="2.028768"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.234293"
                                 y3="0.014487"
                                 z3="-0.347784"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.412534"
                                 y3="-0.070438"
                                 z3="-0.330904"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.310248"
                                 y3="-0.081499"
                                 z3="-0.088726"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.961359"
                                 y3="-1.736491"
                                 z3="-0.860105"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.123459"
                                 y3="1.755891"
                                 z3="-0.72167"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.138781"
                                 y3="-0.059015"
                                 z3="1.653086"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.028482"
                                 y3="-0.02086"
                                 z3="1.859194"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.174436"
                                 y3="-1.626833"
                                 z3="-2.646522"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.197084"
                                 y3="1.811994"
                                 z3="-2.905222"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.004494"
                                 y3="-3.995758"
                                 z3="-0.840952"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.014263"
                                 y3="3.84244"
                                 z3="-0.815281"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.077511"
                                 y3="-1.925805"
                                 z3="1.328737"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.100059"
                                 y3="1.899972"
                                 z3="1.5486"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.149416"
                                 y3="0.019944"
                                 z3="3.856246"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.098131"
                                 y3="-1.863795"
                                 z3="-0.568218"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.953429"
                                 y3="1.567253"
                                 z3="-0.967928"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.17999"
                                 y3="-0.64604"
                                 z3="-2.629958"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5947,-.06,-.1921;-2.4757,-.0338,.0095;-.08,-2.1822,-.6053;-.1234,2.0232,-1.0905;.0844,.1061,2.0288;-.2343,.0145,-.3478;4.4125,-.0704,-.3309;-4.3102,-.0815,-.0887;1.9614,-1.7365,-.8601;-2.1235,1.7559,-.7217;2.1388,-.059,1.6531;-2.0285,-.0209,1.8592;-.1744,-1.6268,-2.6465;-.1971,1.812,-2.9052;.0045,-3.9958,-.841;-.0143,3.8424,-.8153;.0775,-1.9258,1.3287;.1001,1.9,1.5486;.1494,.0199,3.8562;-2.0981,-1.8638,-.5682;1.9534,1.5673,-.9679;-.18,-.646,-2.63;/R:/0/N:1,5,4,2,3,7,18,19,14,16,8,13,15,11,21,9,12,10,17,20,6/E:(7,8)(9,10)/CRV:1.4,5.6,6.1,7.1,8.1,9.1,10.1,11.1,13.1,21.3</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">-7.51063801</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01469992</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">0.00500223</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">0.01469992</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00500223</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06851137</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">0.02230492</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="Nb"
                                 id="a1"
                                 x3="2.5945"
                                 y3="-0.063323"
                                 z3="-0.185761"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.498071"
                                 y3="-0.042744"
                                 z3="0.017114"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.074473"
                                 y3="-2.159418"
                                 z3="-0.607422"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.125363"
                                 y3="1.997758"
                                 z3="-1.093699"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.091192"
                                 y3="0.114752"
                                 z3="2.018724"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.197792"
                                 y3="0.015464"
                                 z3="-0.300334"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.409195"
                                 y3="-0.077195"
                                 z3="-0.316569"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.330367"
                                 y3="-0.086024"
                                 z3="-0.021395"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.967146"
                                 y3="-1.748971"
                                 z3="-0.853251"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.130709"
                                 y3="1.723729"
                                 z3="-0.760923"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.137203"
                                 y3="-0.067406"
                                 z3="1.659469"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.016521"
                                 y3="-0.017337"
                                 z3="1.862881"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.17406"
                                 y3="-1.577915"
                                 z3="-2.644542"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.1713"
                                 y3="1.743483"
                                 z3="-2.905322"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.010998"
                                 y3="-3.970091"
                                 z3="-0.870255"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.050412"
                                 y3="3.823291"
                                 z3="-0.849428"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.066146"
                                 y3="-1.940685"
                                 z3="1.329592"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.104321"
                                 y3="1.915238"
                                 z3="1.548728"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.155534"
                                 y3="0.018215"
                                 z3="3.848346"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.114998"
                                 y3="-1.841159"
                                 z3="-0.587741"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.96069"
                                 y3="1.575976"
                                 z3="-0.952833"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.153639"
                                 y3="-0.596858"
                                 z3="-2.662372"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-3(9)18-4(10,11,15-1)20-5(12,13,16-1,19-3)21(2,3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO4O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5945,-.0633,-.1858;-2.4981,-.0427,.0171;-.0745,-2.1594,-.6074;-.1254,1.9978,-1.0937;.0912,.1148,2.0187;-.1978,.0155,-.3003;4.4092,-.0772,-.3166;-4.3304,-.086,-.0214;1.9671,-1.749,-.8533;-2.1307,1.7237,-.7609;2.1372,-.0674,1.6595;-2.0165,-.0173,1.8629;-.1741,-1.5779,-2.6445;-.1713,1.7435,-2.9053;-.011,-3.9701,-.8703;-.0504,3.8233,-.8494;.0661,-1.9407,1.3296;.1043,1.9152,1.5487;.1555,.0182,3.8483;-2.115,-1.8412,-.5877;1.9607,1.576,-.9528;-.1536,-.5969,-2.6624;/R:/0/N:1,4,2,3,5,7,14,16,8,13,15,18,19,21,9,11,10,20,12,17,6/E:(7,8)(12,13)/CRV:1.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.4</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">-7.51109832</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01600661</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">0.00591780</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">0.01600661</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00591780</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03838879</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">0.01037042</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="Nb"
                                 id="a1"
                                 x3="2.593614"
                                 y3="-0.058011"
                                 z3="-0.179425"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.507295"
                                 y3="-0.038759"
                                 z3="0.028191"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.073981"
                                 y3="-2.15025"
                                 z3="-0.611199"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.123893"
                                 y3="1.990753"
                                 z3="-1.093352"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.092624"
                                 y3="0.115708"
                                 z3="2.017167"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.186791"
                                 y3="0.021441"
                                 z3="-0.284715"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.403518"
                                 y3="-0.067165"
                                 z3="-0.309166"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.33228"
                                 y3="-0.079066"
                                 z3="0.006473"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.976976"
                                 y3="-1.749053"
                                 z3="-0.848834"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.138741"
                                 y3="1.716656"
                                 z3="-0.772002"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.143713"
                                 y3="-0.065082"
                                 z3="1.667963"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.015922"
                                 y3="-0.020967"
                                 z3="1.871356"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.174498"
                                 y3="-1.574681"
                                 z3="-2.649916"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.166888"
                                 y3="1.710591"
                                 z3="-2.898999"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.027688"
                                 y3="-3.955432"
                                 z3="-0.87583"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.054002"
                                 y3="3.815755"
                                 z3="-0.865878"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.065062"
                                 y3="-1.950196"
                                 z3="1.329124"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.09862"
                                 y3="1.917281"
                                 z3="1.553286"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.157456"
                                 y3="0.005506"
                                 z3="3.844543"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.125205"
                                 y3="-1.832515"
                                 z3="-0.599498"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.965138"
                                 y3="1.580353"
                                 z3="-0.95552"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.132311"
                                 y3="-0.594087"
                                 z3="-2.700761"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-3(9)18-4(10,11,15-1)20-5(12,13,16-1,19-3)21(2,3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO4O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5936,-.058,-.1794;-2.5073,-.0388,.0282;-.074,-2.1503,-.6112;-.1239,1.9908,-1.0934;.0926,.1157,2.0172;-.1868,.0214,-.2847;4.4035,-.0672,-.3092;-4.3323,-.0791,.0065;1.977,-1.7491,-.8488;-2.1387,1.7167,-.772;2.1437,-.0651,1.668;-2.0159,-.021,1.8714;-.1745,-1.5747,-2.6499;-.1669,1.7106,-2.899;-.0277,-3.9554,-.8758;-.054,3.8158,-.8659;.0651,-1.9502,1.3291;.0986,1.9173,1.5533;.1575,.0055,3.8445;-2.1252,-1.8325,-.5995;1.9651,1.5804,-.9555;-.1323,-.5941,-2.7008;/R:/0/N:1,4,2,3,5,7,14,16,8,13,15,18,19,21,9,11,10,20,12,17,6/E:(7,8)(12,13)/CRV:1.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.4</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">-7.51172089</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01187635</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">0.00452977</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">0.01187635</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00452977</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01754850</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">0.00503867</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="Nb"
                                 id="a1"
                                 x3="2.59392"
                                 y3="-0.056384"
                                 z3="-0.177372"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.509289"
                                 y3="-0.038775"
                                 z3="0.029938"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.071072"
                                 y3="-2.148935"
                                 z3="-0.61382"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.120647"
                                 y3="1.98732"
                                 z3="-1.095914"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.090844"
                                 y3="0.116098"
                                 z3="2.016844"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.183484"
                                 y3="0.021622"
                                 z3="-0.28088"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.404509"
                                 y3="-0.06286"
                                 z3="-0.307976"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.332666"
                                 y3="-0.074976"
                                 z3="0.014249"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.980887"
                                 y3="-1.745749"
                                 z3="-0.850215"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.138093"
                                 y3="1.708901"
                                 z3="-0.775043"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.147543"
                                 y3="-0.063807"
                                 z3="1.670517"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.019881"
                                 y3="-0.022497"
                                 z3="1.870028"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.176042"
                                 y3="-1.566086"
                                 z3="-2.64887"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.162129"
                                 y3="1.694503"
                                 z3="-2.897876"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.028782"
                                 y3="-3.952265"
                                 z3="-0.883224"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.050504"
                                 y3="3.812132"
                                 z3="-0.877047"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.064181"
                                 y3="-1.951763"
                                 z3="1.325903"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.094826"
                                 y3="1.916046"
                                 z3="1.55455"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.153973"
                                 y3="0.002983"
                                 z3="3.842907"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.122304"
                                 y3="-1.831381"
                                 z3="-0.603984"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.969666"
                                 y3="1.578567"
                                 z3="-0.956496"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.14823"
                                 y3="-0.583912"
                                 z3="-2.683213"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-3(9)18-4(10,11,15-1)20-5(12,13,16-1,19-3)21(2,3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO4O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s2s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5939,-.0564,-.1774;-2.5093,-.0388,.0299;-.0711,-2.1489,-.6138;-.1206,1.9873,-1.0959;.0908,.1161,2.0168;-.1835,.0216,-.2809;4.4045,-.0629,-.308;-4.3327,-.075,.0142;1.9809,-1.7457,-.8502;-2.1381,1.7089,-.775;2.1475,-.0638,1.6705;-2.0199,-.0225,1.87;-.176,-1.5661,-2.6489;-.1621,1.6945,-2.8979;-.0288,-3.9523,-.8832;-.0505,3.8121,-.877;.0642,-1.9518,1.3259;.0948,1.916,1.5546;.154,.003,3.8429;-2.1223,-1.8314,-.604;1.9697,1.5786,-.9565;-.1482,-.5839,-2.6832;/R:/0/N:1,4,2,3,5,7,14,16,8,13,15,18,19,21,9,11,10,20,12,17,6/E:(7,8)(12,13)/CRV:1.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.4</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">-7.51207792</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01082140</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">0.00362519</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">0.01082140</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00362519</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05244476</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">0.01422778</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="Nb"
                                 id="a1"
                                 x3="2.589999"
                                 y3="-0.046143"
                                 z3="-0.168439"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.521575"
                                 y3="-0.031687"
                                 z3="0.048356"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.067564"
                                 y3="-2.140722"
                                 z3="-0.626294"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.110094"
                                 y3="1.972995"
                                 z3="-1.103488"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.084692"
                                 y3="0.115944"
                                 z3="2.015498"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.171465"
                                 y3="0.030831"
                                 z3="-0.261131"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.400736"
                                 y3="-0.041567"
                                 z3="-0.303107"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.339129"
                                 y3="-0.053299"
                                 z3="0.051954"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.995804"
                                 y3="-1.733693"
                                 z3="-0.851845"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.141268"
                                 y3="1.68801"
                                 z3="-0.780127"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.159442"
                                 y3="-0.053576"
                                 z3="1.682983"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.029814"
                                 y3="-0.034295"
                                 z3="1.879053"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.166401"
                                 y3="-1.556045"
                                 z3="-2.648745"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.160531"
                                 y3="1.642058"
                                 z3="-2.894382"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.051656"
                                 y3="-3.939527"
                                 z3="-0.897333"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.035655"
                                 y3="3.796812"
                                 z3="-0.908331"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.065487"
                                 y3="-1.95963"
                                 z3="1.312754"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.075638"
                                 y3="1.913611"
                                 z3="1.564321"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.146539"
                                 y3="-0.017153"
                                 z3="3.837986"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.121719"
                                 y3="-1.817508"
                                 z3="-0.620704"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.979457"
                                 y3="1.575925"
                                 z3="-0.968987"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.143698"
                                 y3="-0.572562"
                                 z3="-2.686985"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.59,-.0461,-.1684;-2.5216,-.0317,.0484;-.0676,-2.1407,-.6263;-.1101,1.973,-1.1035;.0847,.1159,2.0155;-.1715,.0308,-.2611;4.4007,-.0416,-.3031;-4.3391,-.0533,.052;1.9958,-1.7337,-.8518;-2.1413,1.688,-.7801;2.1594,-.0536,1.683;-2.0298,-.0343,1.8791;-.1664,-1.556,-2.6487;-.1605,1.6421,-2.8944;-.0517,-3.9395,-.8973;-.0357,3.7968,-.9083;.0655,-1.9596,1.3128;.0756,1.9136,1.5643;.1465,-.0172,3.838;-2.1217,-1.8175,-.6207;1.9795,1.5759,-.969;-.1437,-.5726,-2.687;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</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">-7.51268552</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00688964</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">0.00259510</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">0.00688964</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00259510</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02138954</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">0.00642881</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="Nb"
                                 id="a1"
                                 x3="2.587847"
                                 y3="-0.044746"
                                 z3="-0.165318"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.52817"
                                 y3="-0.031256"
                                 z3="0.054405"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.066281"
                                 y3="-2.137254"
                                 z3="-0.631286"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.106471"
                                 y3="1.963399"
                                 z3="-1.108731"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.083097"
                                 y3="0.116712"
                                 z3="2.014422"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.161519"
                                 y3="0.033527"
                                 z3="-0.24739"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.399439"
                                 y3="-0.038314"
                                 z3="-0.300419"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.346813"
                                 y3="-0.047248"
                                 z3="0.069126"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.998999"
                                 y3="-1.732343"
                                 z3="-0.85257"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.14126"
                                 y3="1.677004"
                                 z3="-0.785769"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.161444"
                                 y3="-0.050495"
                                 z3="1.687252"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.031297"
                                 y3="-0.037757"
                                 z3="1.883768"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.15937"
                                 y3="-1.544103"
                                 z3="-2.646772"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.158779"
                                 y3="1.620669"
                                 z3="-2.897748"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.059536"
                                 y3="-3.936624"
                                 z3="-0.90647"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.036963"
                                 y3="3.788931"
                                 z3="-0.92234"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.065084"
                                 y3="-1.96271"
                                 z3="1.307995"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.071219"
                                 y3="1.916225"
                                 z3="1.568981"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.145202"
                                 y3="-0.022835"
                                 z3="3.837759"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.121091"
                                 y3="-1.80822"
                                 z3="-0.62687"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.982114"
                                 y3="1.576243"
                                 z3="-0.972812"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.13967"
                                 y3="-0.560028"
                                 z3="-2.686206"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5878,-.0447,-.1653;-2.5282,-.0313,.0544;-.0663,-2.1373,-.6313;-.1065,1.9634,-1.1087;.0831,.1167,2.0144;-.1615,.0335,-.2474;4.3994,-.0383,-.3004;-4.3468,-.0472,.0691;1.999,-1.7323,-.8526;-2.1413,1.677,-.7858;2.1614,-.0505,1.6873;-2.0313,-.0378,1.8838;-.1594,-1.5441,-2.6468;-.1588,1.6207,-2.8977;-.0595,-3.9366,-.9065;-.037,3.7889,-.9223;.0651,-1.9627,1.308;.0712,1.9162,1.569;.1452,-.0228,3.8378;-2.1211,-1.8082,-.6269;1.9821,1.5762,-.9728;-.1397,-.56,-2.6862;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</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">-7.51283527</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00725570</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">0.00252027</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">0.00725570</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252027</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00611004</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">0.00222684</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="Nb"
                                 id="a1"
                                 x3="2.586656"
                                 y3="-0.044226"
                                 z3="-0.165458"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.527697"
                                 y3="-0.029928"
                                 z3="0.055774"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.067039"
                                 y3="-2.139905"
                                 z3="-0.63233"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.105021"
                                 y3="1.964242"
                                 z3="-1.110094"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.08159"
                                 y3="0.115778"
                                 z3="2.015651"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.163697"
                                 y3="0.035161"
                                 z3="-0.249938"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.398325"
                                 y3="-0.037402"
                                 z3="-0.30133"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.347396"
                                 y3="-0.045607"
                                 z3="0.06506"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.998661"
                                 y3="-1.731354"
                                 z3="-0.852958"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.140488"
                                 y3="1.680103"
                                 z3="-0.782002"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.161007"
                                 y3="-0.04804"
                                 z3="1.687492"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.032437"
                                 y3="-0.039658"
                                 z3="1.886367"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.156208"
                                 y3="-1.54919"
                                 z3="-2.646809"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.162784"
                                 y3="1.626779"
                                 z3="-2.900325"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.059674"
                                 y3="-3.940182"
                                 z3="-0.903573"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.032644"
                                 y3="3.789622"
                                 z3="-0.919876"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.067497"
                                 y3="-1.961365"
                                 z3="1.3069"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.069969"
                                 y3="1.915822"
                                 z3="1.571672"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.144691"
                                 y3="-0.024979"
                                 z3="3.839356"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.119316"
                                 y3="-1.807877"
                                 z3="-0.625408"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.980958"
                                 y3="1.576092"
                                 z3="-0.976648"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.137727"
                                 y3="-0.565105"
                                 z3="-2.688517"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5867,-.0442,-.1655;-2.5277,-.0299,.0558;-.067,-2.1399,-.6323;-.105,1.9642,-1.1101;.0816,.1158,2.0157;-.1637,.0352,-.2499;4.3983,-.0374,-.3013;-4.3474,-.0456,.0651;1.9987,-1.7314,-.853;-2.1405,1.6801,-.782;2.161,-.048,1.6875;-2.0324,-.0397,1.8864;-.1562,-1.5492,-2.6468;-.1628,1.6268,-2.9003;-.0597,-3.9402,-.9036;-.0326,3.7896,-.9199;.0675,-1.9614,1.3069;.07,1.9158,1.5717;.1447,-.025,3.8394;-2.1193,-1.8079,-.6254;1.981,1.5761,-.9766;-.1377,-.5651,-2.6885;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</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">-7.51294955</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00657345</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">0.00228161</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">0.00657345</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00228161</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02318883</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">0.01097989</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="Nb"
                                 id="a1"
                                 x3="2.578159"
                                 y3="-0.043387"
                                 z3="-0.16039"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.539375"
                                 y3="-0.027031"
                                 z3="0.06791"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.066813"
                                 y3="-2.144113"
                                 z3="-0.643473"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.093177"
                                 y3="1.947469"
                                 z3="-1.127275"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.075147"
                                 y3="0.115881"
                                 z3="2.018416"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.145853"
                                 y3="0.045593"
                                 z3="-0.23044"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.390132"
                                 y3="-0.035895"
                                 z3="-0.296534"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.363244"
                                 y3="-0.034227"
                                 z3="0.080005"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.000201"
                                 y3="-1.731728"
                                 z3="-0.852556"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.136315"
                                 y3="1.670007"
                                 z3="-0.784861"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.159978"
                                 y3="-0.035028"
                                 z3="1.69461"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.035525"
                                 y3="-0.048839"
                                 z3="1.903012"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.134341"
                                 y3="-1.53658"
                                 z3="-2.642874"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.171986"
                                 y3="1.607105"
                                 z3="-2.919058"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.068917"
                                 y3="-3.947402"
                                 z3="-0.913376"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.031561"
                                 y3="3.776058"
                                 z3="-0.937108"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.074745"
                                 y3="-1.961307"
                                 z3="1.296417"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.064015"
                                 y3="1.922782"
                                 z3="1.594861"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.143845"
                                 y3="-0.041595"
                                 z3="3.845624"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.112079"
                                 y3="-1.786067"
                                 z3="-0.63068"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.980904"
                                 y3="1.578984"
                                 z3="-0.994338"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.130714"
                                 y3="-0.5519"
                                 z3="-2.694884"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5782,-.0434,-.1604;-2.5394,-.027,.0679;-.0668,-2.1441,-.6435;-.0932,1.9475,-1.1273;.0751,.1159,2.0184;-.1459,.0456,-.2304;4.3901,-.0359,-.2965;-4.3632,-.0342,.08;2.0002,-1.7317,-.8526;-2.1363,1.67,-.7849;2.16,-.035,1.6946;-2.0355,-.0488,1.903;-.1343,-1.5366,-2.6429;-.172,1.6071,-2.9191;-.0689,-3.9474,-.9134;-.0316,3.7761,-.9371;.0747,-1.9613,1.2964;.064,1.9228,1.5949;.1438,-.0416,3.8456;-2.1121,-1.7861,-.6307;1.9809,1.579,-.9943;-.1307,-.5519,-2.6949;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</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">-7.51337828</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00852897</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">0.00236216</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">0.00852897</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00236216</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01448365</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">0.00447515</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="Nb"
                                 id="a1"
                                 x3="2.57454"
                                 y3="-0.043388"
                                 z3="-0.158479"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.543779"
                                 y3="-0.02583"
                                 z3="0.070807"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.065505"
                                 y3="-2.146611"
                                 z3="-0.646334"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.087392"
                                 y3="1.942368"
                                 z3="-1.135664"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.072951"
                                 y3="0.117199"
                                 z3="2.02063"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.136349"
                                 y3="0.050843"
                                 z3="-0.225017"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.385787"
                                 y3="-0.036846"
                                 z3="-0.293672"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.366373"
                                 y3="-0.031482"
                                 z3="0.083519"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.000513"
                                 y3="-1.733639"
                                 z3="-0.849858"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.134193"
                                 y3="1.666027"
                                 z3="-0.787537"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.159805"
                                 y3="-0.030578"
                                 z3="1.696633"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.036276"
                                 y3="-0.0494"
                                 z3="1.906791"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.129789"
                                 y3="-1.530641"
                                 z3="-2.642471"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.174955"
                                 y3="1.596604"
                                 z3="-2.926139"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.067738"
                                 y3="-3.948568"
                                 z3="-0.918307"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.03412"
                                 y3="3.771028"
                                 z3="-0.944659"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.075835"
                                 y3="-1.96109"
                                 z3="1.293282"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.063615"
                                 y3="1.925469"
                                 z3="1.609345"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.144772"
                                 y3="-0.050153"
                                 z3="3.847695"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.109249"
                                 y3="-1.778124"
                                 z3="-0.632862"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.982011"
                                 y3="1.581245"
                                 z3="-0.999678"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.136886"
                                 y3="-0.545654"
                                 z3="-2.695016"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5745,-.0434,-.1585;-2.5438,-.0258,.0708;-.0655,-2.1466,-.6463;-.0874,1.9424,-1.1357;.073,.1172,2.0206;-.1363,.0508,-.225;4.3858,-.0368,-.2937;-4.3664,-.0315,.0835;2.0005,-1.7336,-.8499;-2.1342,1.666,-.7875;2.1598,-.0306,1.6966;-2.0363,-.0494,1.9068;-.1298,-1.5306,-2.6425;-.175,1.5966,-2.9261;-.0677,-3.9486,-.9183;-.0341,3.771,-.9447;.0758,-1.9611,1.2933;.0636,1.9255,1.6093;.1448,-.0502,3.8477;-2.1092,-1.7781,-.6329;1.982,1.5812,-.9997;-.1369,-.5457,-2.695;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</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">-7.51354682</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00847859</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">0.00230732</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">0.00847859</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00230732</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05878363</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">0.01584663</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="Nb"
                                 id="a1"
                                 x3="2.560629"
                                 y3="-0.042665"
                                 z3="-0.15349"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.558886"
                                 y3="-0.021558"
                                 z3="0.077553"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.060263"
                                 y3="-2.153102"
                                 z3="-0.652124"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.068932"
                                 y3="1.927014"
                                 z3="-1.165721"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.068046"
                                 y3="0.124318"
                                 z3="2.029676"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.098115"
                                 y3="0.070751"
                                 z3="-0.207857"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.369396"
                                 y3="-0.040951"
                                 z3="-0.284105"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.375017"
                                 y3="-0.025262"
                                 z3="0.095603"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.000137"
                                 y3="-1.742927"
                                 z3="-0.836389"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.127717"
                                 y3="1.650666"
                                 z3="-0.799562"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.159451"
                                 y3="-0.019248"
                                 z3="1.700959"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.035694"
                                 y3="-0.044307"
                                 z3="1.913626"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.120093"
                                 y3="-1.512713"
                                 z3="-2.642597"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.181603"
                                 y3="1.560784"
                                 z3="-2.950077"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.060214"
                                 y3="-3.948502"
                                 z3="-0.934914"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.051643"
                                 y3="3.754386"
                                 z3="-0.970212"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.072254"
                                 y3="-1.962018"
                                 z3="1.284931"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.067453"
                                 y3="1.936372"
                                 z3="1.668129"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.151507"
                                 y3="-0.084019"
                                 z3="3.853707"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.102597"
                                 y3="-1.75214"
                                 z3="-0.640843"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.985959"
                                 y3="1.5917"
                                 z3="-1.013444"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.156832"
                                 y3="-0.527801"
                                 z3="-2.69984"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5606,-.0427,-.1535;-2.5589,-.0216,.0776;-.0603,-2.1531,-.6521;-.0689,1.927,-1.1657;.068,.1243,2.0297;-.0981,.0708,-.2079;4.3694,-.041,-.2841;-4.375,-.0253,.0956;2.0001,-1.7429,-.8364;-2.1277,1.6507,-.7996;2.1595,-.0192,1.701;-2.0357,-.0443,1.9136;-.1201,-1.5127,-2.6426;-.1816,1.5608,-2.9501;-.0602,-3.9485,-.9349;-.0516,3.7544,-.9702;.0723,-1.962,1.2849;.0675,1.9364,1.6681;.1515,-.084,3.8537;-2.1026,-1.7521,-.6408;1.986,1.5917,-1.0134;-.1568,-.5278,-2.6998;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</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>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.51409084</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01034440</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">0.00325271</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">0.01034440</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00325271</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05823148</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">0.01292942</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="Nb"
                                 id="a1"
                                 x3="2.546824"
                                 y3="-0.039954"
                                 z3="-0.152323"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.569513"
                                 y3="-0.017182"
                                 z3="0.080274"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.056014"
                                 y3="-2.157969"
                                 z3="-0.652706"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.055488"
                                 y3="1.918704"
                                 z3="-1.19148"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.065603"
                                 y3="0.131294"
                                 z3="2.039829"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.065058"
                                 y3="0.08902"
                                 z3="-0.198882"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.354687"
                                 y3="-0.042423"
                                 z3="-0.280113"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.38147"
                                 y3="-0.021859"
                                 z3="0.101693"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.998157"
                                 y3="-1.750702"
                                 z3="-0.823763"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.122772"
                                 y3="1.639356"
                                 z3="-0.808377"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.159079"
                                 y3="-0.013195"
                                 z3="1.701458"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.033398"
                                 y3="-0.034922"
                                 z3="1.914118"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.116943"
                                 y3="-1.508818"
                                 z3="-2.643912"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.183247"
                                 y3="1.543342"
                                 z3="-2.97197"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.052238"
                                 y3="-3.948628"
                                 z3="-0.942526"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.068441"
                                 y3="3.743586"
                                 z3="-0.986234"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.06363"
                                 y3="-1.963168"
                                 z3="1.279655"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.073438"
                                 y3="1.945724"
                                 z3="1.72636"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.159076"
                                 y3="-0.117019"
                                 z3="3.858639"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.098729"
                                 y3="-1.734913"
                                 z3="-0.646212"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.988805"
                                 y3="1.603444"
                                 z3="-1.022737"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.168762"
                                 y3="-0.524936"
                                 z3="-2.707783"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5468,-.04,-.1523;-2.5695,-.0172,.0803;-.056,-2.158,-.6527;-.0555,1.9187,-1.1915;.0656,.1313,2.0398;-.0651,.089,-.1989;4.3547,-.0424,-.2801;-4.3815,-.0219,.1017;1.9982,-1.7507,-.8238;-2.1228,1.6394,-.8084;2.1591,-.0132,1.7015;-2.0334,-.0349,1.9141;-.1169,-1.5088,-2.6439;-.1832,1.5433,-2.972;-.0522,-3.9486,-.9425;-.0684,3.7436,-.9862;.0636,-1.9632,1.2797;.0734,1.9457,1.7264;.1591,-.117,3.8586;-2.0987,-1.7349,-.6462;1.9888,1.6034,-1.0227;-.1688,-.5249,-2.7078;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.51465762</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01737518</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">0.00425782</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">0.01737518</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00425782</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13220563</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">0.02735192</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="Nb"
                                 id="a1"
                                 x3="2.515882"
                                 y3="-0.029418"
                                 z3="-0.153713"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.589149"
                                 y3="-0.008482"
                                 z3="0.081814"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.047564"
                                 y3="-2.164269"
                                 z3="-0.648119"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.03115"
                                 y3="1.905485"
                                 z3="-1.243554"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.064506"
                                 y3="0.146465"
                                 z3="2.064105"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.006519"
                                 y3="0.126556"
                                 z3="-0.183958"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.323995"
                                 y3="-0.038997"
                                 z3="-0.279519"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.396476"
                                 y3="-0.016414"
                                 z3="0.113997"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.994004"
                                 y3="-1.76386"
                                 z3="-0.800576"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.113283"
                                 y3="1.614499"
                                 z3="-0.82847"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.159298"
                                 y3="-0.004837"
                                 z3="1.699767"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.025403"
                                 y3="-0.009934"
                                 z3="1.907928"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.118939"
                                 y3="-1.514365"
                                 z3="-2.647293"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.177412"
                                 y3="1.520557"
                                 z3="-3.018856"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.040221"
                                 y3="-3.948509"
                                 z3="-0.948572"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.102308"
                                 y3="3.723431"
                                 z3="-1.013775"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.039422"
                                 y3="-1.967823"
                                 z3="1.271155"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.087399"
                                 y3="1.963965"
                                 z3="1.858566"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.171957"
                                 y3="-0.190251"
                                 z3="3.867268"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.093911"
                                 y3="-1.705329"
                                 z3="-0.65744"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.996188"
                                 y3="1.633705"
                                 z3="-1.038536"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.186128"
                                 y3="-0.533396"
                                 z3="-2.729213"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.5159,-.0294,-.1537;-2.5891,-.0085,.0818;-.0476,-2.1643,-.6481;-.0312,1.9055,-1.2436;.0645,.1465,2.0641;.0065,.1266,-.184;4.324,-.039,-.2795;-4.3965,-.0164,.114;1.994,-1.7639,-.8006;-2.1133,1.6145,-.8285;2.1593,-.0048,1.6998;-2.0254,-.0099,1.9079;-.1189,-1.5144,-2.6473;-.1774,1.5206,-3.0189;-.0402,-3.9485,-.9486;-.1023,3.7234,-1.0138;.0394,-1.9678,1.2712;.0874,1.964,1.8586;.172,-.1903,3.8673;-2.0939,-1.7053,-.6574;1.9962,1.6337,-1.0385;-.1861,-.5334,-2.7292;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.51591792</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02360971</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">0.00540729</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">0.02360971</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00540729</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10589967</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">0.02064093</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="Nb"
                                 id="a1"
                                 x3="2.49121"
                                 y3="-0.016593"
                                 z3="-0.158808"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.599627"
                                 y3="-0.002912"
                                 z3="0.079402"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.042135"
                                 y3="-2.166251"
                                 z3="-0.638358"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.018701"
                                 y3="1.903522"
                                 z3="-1.278946"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.066238"
                                 y3="0.15606"
                                 z3="2.087481"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.055347"
                                 y3="0.151121"
                                 z3="-0.180271"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.30161"
                                 y3="-0.028425"
                                 z3="-0.292217"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.408547"
                                 y3="-0.01419"
                                 z3="0.119566"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.990735"
                                 y3="-1.768251"
                                 z3="-0.789481"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.107321"
                                 y3="1.59914"
                                 z3="-0.843474"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.159195"
                                 y3="-0.002299"
                                 z3="1.697768"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.017597"
                                 y3="0.013274"
                                 z3="1.897717"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.125855"
                                 y3="-1.534186"
                                 z3="-2.651173"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.166572"
                                 y3="1.521157"
                                 z3="-3.054464"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.035942"
                                 y3="-3.950214"
                                 z3="-0.940849"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.118541"
                                 y3="3.715434"
                                 z3="-1.027565"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.01601"
                                 y3="-1.973764"
                                 z3="1.269616"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.099015"
                                 y3="1.97318"
                                 z3="1.964465"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.176582"
                                 y3="-0.24751"
                                 z3="3.874168"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.094001"
                                 y3="-1.694345"
                                 z3="-0.664225"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.003012"
                                 y3="1.660291"
                                 z3="-1.050366"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.186892"
                                 y3="-0.555459"
                                 z3="-2.74698"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4912,-.0166,-.1588;-2.5996,-.0029,.0794;-.0421,-2.1663,-.6384;-.0187,1.9035,-1.2789;.0662,.1561,2.0875;.0553,.1511,-.1803;4.3016,-.0284,-.2922;-4.4085,-.0142,.1196;1.9907,-1.7683,-.7895;-2.1073,1.5991,-.8435;2.1592,-.0023,1.6978;-2.0176,.0133,1.8977;-.1259,-1.5342,-2.6512;-.1666,1.5212,-3.0545;-.0359,-3.9502,-.9408;-.1185,3.7154,-1.0276;.016,-1.9738,1.2696;.099,1.9732,1.9645;.1766,-.2475,3.8742;-2.094,-1.6943,-.6642;2.003,1.6603,-1.0504;-.1869,-.5555,-2.747;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.51700011</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02001115</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">0.00487939</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">0.02001115</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00487939</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06681093</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">0.01412620</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="Nb"
                                 id="a1"
                                 x3="2.475648"
                                 y3="-0.004019"
                                 z3="-0.164055"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.602472"
                                 y3="-0.002234"
                                 z3="0.075237"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.039704"
                                 y3="-2.161393"
                                 z3="-0.627359"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.02021"
                                 y3="1.907669"
                                 z3="-1.296241"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.069121"
                                 y3="0.15841"
                                 z3="2.107441"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.077783"
                                 y3="0.158793"
                                 z3="-0.180383"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.28965"
                                 y3="-0.012024"
                                 z3="-0.315343"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.417633"
                                 y3="-0.014106"
                                 z3="0.12406"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.989863"
                                 y3="-1.762778"
                                 z3="-0.793552"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.105105"
                                 y3="1.589029"
                                 z3="-0.857881"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.157514"
                                 y3="-0.00561"
                                 z3="1.700535"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.011633"
                                 y3="0.029858"
                                 z3="1.887764"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.13427"
                                 y3="-1.555268"
                                 z3="-2.653053"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.150877"
                                 y3="1.534004"
                                 z3="-3.076221"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.04324"
                                 y3="-3.950877"
                                 z3="-0.925465"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.115235"
                                 y3="3.717345"
                                 z3="-1.033207"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-0.002699"
                                 y3="-1.980945"
                                 z3="1.273643"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.10319"
                                 y3="1.976985"
                                 z3="2.031276"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.177242"
                                 y3="-0.284245"
                                 z3="3.881455"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.098989"
                                 y3="-1.699054"
                                 z3="-0.667035"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.008614"
                                 y3="1.676675"
                                 z3="-1.060148"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.169335"
                                 y3="-0.577435"
                                 z3="-2.758462"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4756,-.004,-.1641;-2.6025,-.0022,.0752;-.0397,-2.1614,-.6274;-.0202,1.9077,-1.2962;.0691,.1584,2.1074;.0778,.1588,-.1804;4.2896,-.012,-.3153;-4.4176,-.0141,.1241;1.9899,-1.7628,-.7936;-2.1051,1.589,-.8579;2.1575,-.0056,1.7005;-2.0116,.0299,1.8878;-.1343,-1.5553,-2.6531;-.1509,1.534,-3.0762;-.0432,-3.9509,-.9255;-.1152,3.7173,-1.0332;-.0027,-1.9809,1.2736;.1032,1.977,2.0313;.1772,-.2842,3.8815;-2.099,-1.6991,-.667;2.0086,1.6767,-1.0601;-.1693,-.5774,-2.7585;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.51801957</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01246273</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">0.00322958</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">0.01246273</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00322958</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03294210</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">0.00900548</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="Nb"
                                 id="a1"
                                 x3="2.468256"
                                 y3="0.004327"
                                 z3="-0.163459"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.603604"
                                 y3="-0.004649"
                                 z3="0.074589"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.040113"
                                 y3="-2.152265"
                                 z3="-0.624559"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.025276"
                                 y3="1.901289"
                                 z3="-1.305691"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.072081"
                                 y3="0.156984"
                                 z3="2.119531"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.089181"
                                 y3="0.158307"
                                 z3="-0.17129"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.283605"
                                 y3="0.002443"
                                 z3="-0.328333"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.422183"
                                 y3="-0.012626"
                                 z3="0.13398"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.99116"
                                 y3="-1.753342"
                                 z3="-0.804027"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.101104"
                                 y3="1.575315"
                                 z3="-0.874475"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.154844"
                                 y3="-0.006026"
                                 z3="1.709031"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.007029"
                                 y3="0.034255"
                                 z3="1.885398"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.138365"
                                 y3="-1.553215"
                                 z3="-2.649685"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.138982"
                                 y3="1.530805"
                                 z3="-3.088247"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.061961"
                                 y3="-3.946711"
                                 z3="-0.91791"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.108629"
                                 y3="3.711774"
                                 z3="-1.045374"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-0.00814"
                                 y3="-1.984926"
                                 z3="1.2742"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.098058"
                                 y3="1.980481"
                                 z3="2.064218"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.177145"
                                 y3="-0.307052"
                                 z3="3.888126"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.102078"
                                 y3="-1.69876"
                                 z3="-0.666728"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.010563"
                                 y3="1.678195"
                                 z3="-1.071331"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.150204"
                                 y3="-0.575823"
                                 z3="-2.764959"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4683,.0043,-.1635;-2.6036,-.0046,.0746;-.0401,-2.1523,-.6246;-.0253,1.9013,-1.3057;.0721,.157,2.1195;.0892,.1583,-.1713;4.2836,.0024,-.3283;-4.4222,-.0126,.134;1.9912,-1.7533,-.804;-2.1011,1.5753,-.8745;2.1548,-.006,1.709;-2.007,.0343,1.8854;-.1384,-1.5532,-2.6497;-.139,1.5308,-3.0882;-.062,-3.9467,-.9179;-.1086,3.7118,-1.0454;-.0081,-1.9849,1.2742;.0981,1.9805,2.0642;.1771,-.3071,3.8881;-2.1021,-1.6988,-.6667;2.0106,1.6782,-1.0713;-.1502,-.5758,-2.765;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.51863324</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00853329</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">0.00268422</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">0.00853329</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00268422</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01528014</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">0.00654984</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="Nb"
                                 id="a1"
                                 x3="2.465857"
                                 y3="0.009177"
                                 z3="-0.162992"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.598517"
                                 y3="-0.006396"
                                 z3="0.074587"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.041151"
                                 y3="-2.147185"
                                 z3="-0.623582"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.031996"
                                 y3="1.898704"
                                 z3="-1.310739"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.07221"
                                 y3="0.151878"
                                 z3="2.129944"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.084072"
                                 y3="0.154357"
                                 z3="-0.171683"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.281187"
                                 y3="0.013447"
                                 z3="-0.33642"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.418825"
                                 y3="-0.01151"
                                 z3="0.132126"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.992318"
                                 y3="-1.74244"
                                 z3="-0.817314"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.095017"
                                 y3="1.572949"
                                 z3="-0.884302"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.149266"
                                 y3="-0.004064"
                                 z3="1.715852"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.005567"
                                 y3="0.033774"
                                 z3="1.885834"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.14268"
                                 y3="-1.551848"
                                 z3="-2.645896"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.134117"
                                 y3="1.537811"
                                 z3="-3.096071"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.074499"
                                 y3="-3.945193"
                                 z3="-0.907723"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.093439"
                                 y3="3.709871"
                                 z3="-1.050242"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-0.004127"
                                 y3="-1.983708"
                                 z3="1.275683"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.088778"
                                 y3="1.977994"
                                 z3="2.079498"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.175198"
                                 y3="-0.320631"
                                 z3="3.896459"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.101179"
                                 y3="-1.703662"
                                 z3="-0.658602"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.009031"
                                 y3="1.670287"
                                 z3="-1.085445"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.139579"
                                 y3="-0.574832"
                                 z3="-2.765964"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4659,.0092,-.163;-2.5985,-.0064,.0746;-.0412,-2.1472,-.6236;-.032,1.8987,-1.3107;.0722,.1519,2.1299;.0841,.1544,-.1717;4.2812,.0134,-.3364;-4.4188,-.0115,.1321;1.9923,-1.7424,-.8173;-2.095,1.5729,-.8843;2.1493,-.0041,1.7159;-2.0056,.0338,1.8858;-.1427,-1.5518,-2.6459;-.1341,1.5378,-3.0961;-.0745,-3.9452,-.9077;-.0934,3.7099,-1.0502;-.0041,-1.9837,1.2757;.0888,1.978,2.0795;.1752,-.3206,3.8965;-2.1012,-1.7037,-.6586;2.009,1.6703,-1.0854;-.1396,-.5748,-2.766;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.51899372</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00690861</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">0.00261981</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">0.00690861</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00261981</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09779010</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">0.02103859</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="Nb"
                                 id="a1"
                                 x3="2.448783"
                                 y3="0.022134"
                                 z3="-0.158923"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.595569"
                                 y3="-0.004332"
                                 z3="0.077512"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.039566"
                                 y3="-2.139034"
                                 z3="-0.624042"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.030102"
                                 y3="1.878233"
                                 z3="-1.350283"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.075169"
                                 y3="0.149223"
                                 z3="2.164015"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.111493"
                                 y3="0.166911"
                                 z3="-0.161704"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.262744"
                                 y3="0.034175"
                                 z3="-0.331129"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.412182"
                                 y3="-0.003562"
                                 z3="0.133842"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.995511"
                                 y3="-1.729521"
                                 z3="-0.830111"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.074542"
                                 y3="1.552999"
                                 z3="-0.917628"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.139652"
                                 y3="0.013908"
                                 z3="1.728504"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.997545"
                                 y3="0.04109"
                                 z3="1.888196"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.156904"
                                 y3="-1.534651"
                                 z3="-2.640752"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.131717"
                                 y3="1.515183"
                                 z3="-3.135126"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.091212"
                                 y3="-3.935811"
                                 z3="-0.903341"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.082527"
                                 y3="3.686733"
                                 z3="-1.080369"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.00311"
                                 y3="-1.978896"
                                 z3="1.272943"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.076056"
                                 y3="1.973505"
                                 z3="2.177289"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.170996"
                                 y3="-0.380166"
                                 z3="3.914999"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.095136"
                                 y3="-1.692278"
                                 z3="-0.648169"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.010225"
                                 y3="1.66267"
                                 z3="-1.124727"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.149509"
                                 y3="-0.559732"
                                 z3="-2.777987"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-2(7,8)17-4(11)18-3(9,10,15-1)21(4)5(12,13,16-1,19-2)20-4/h7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s1s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4488,.0221,-.1589;-2.5956,-.0043,.0775;-.0396,-2.139,-.624;-.0301,1.8782,-1.3503;.0752,.1492,2.164;.1115,.1669,-.1617;4.2627,.0342,-.3311;-4.4122,-.0036,.1338;1.9955,-1.7295,-.8301;-2.0745,1.553,-.9176;2.1397,.0139,1.7285;-1.9975,.0411,1.8882;-.1569,-1.5347,-2.6408;-.1317,1.5152,-3.1351;-.0912,-3.9358,-.9033;-.0825,3.6867,-1.0804;.0031,-1.9789,1.2729;.0761,1.9735,2.1773;.171,-.3802,3.915;-2.0951,-1.6923,-.6482;2.0102,1.6627,-1.1247;-.1495,-.5597,-2.778;/R:/0/N:2,3,4,1,5,8,13,15,14,16,7,18,19,20,10,12,9,21,17,11,6/E:(9,10)(12,13)/CRV:1.4,5.6,6.1,8.1,9.1,10.1,11.1,12.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.51966684</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00967256</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">0.00243673</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">0.00967256</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00243673</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03376478</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">0.01007851</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="Nb"
                                 id="a1"
                                 x3="2.457716"
                                 y3="0.017576"
                                 z3="-0.157855"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.581913"
                                 y3="-0.003333"
                                 z3="0.079918"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.040716"
                                 y3="-2.136687"
                                 z3="-0.627301"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.040565"
                                 y3="1.881245"
                                 z3="-1.347303"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.073858"
                                 y3="0.139101"
                                 z3="2.169284"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.077728"
                                 y3="0.157038"
                                 z3="-0.175699"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.271339"
                                 y3="0.033479"
                                 z3="-0.311564"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.395197"
                                 y3="-0.00088"
                                 z3="0.120106"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.998972"
                                 y3="-1.723027"
                                 z3="-0.842636"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.070136"
                                 y3="1.566932"
                                 z3="-0.920702"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.131284"
                                 y3="0.020767"
                                 z3="1.730917"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.001313"
                                 y3="0.032611"
                                 z3="1.895273"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.164622"
                                 y3="-1.528527"
                                 z3="-2.640987"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.14207"
                                 y3="1.521812"
                                 z3="-3.133704"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.085882"
                                 y3="-3.93175"
                                 z3="-0.901458"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.063495"
                                 y3="3.691158"
                                 z3="-1.079004"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.022772"
                                 y3="-1.970027"
                                 z3="1.27672"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.065207"
                                 y3="1.96171"
                                 z3="2.163711"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.171455"
                                 y3="-0.372011"
                                 z3="3.92459"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.093458"
                                 y3="-1.704065"
                                 z3="-0.632364"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.006306"
                                 y3="1.639069"
                                 z3="-1.138414"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.160045"
                                 y3="-0.553411"
                                 z3="-2.778521"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4577,.0176,-.1579;-2.5819,-.0033,.0799;-.0407,-2.1367,-.6273;-.0406,1.8812,-1.3473;.0739,.1391,2.1693;.0777,.157,-.1757;4.2713,.0335,-.3116;-4.3952,-.0009,.1201;1.999,-1.723,-.8426;-2.0701,1.5669,-.9207;2.1313,.0208,1.7309;-2.0013,.0326,1.8953;-.1646,-1.5285,-2.641;-.1421,1.5218,-3.1337;-.0859,-3.9318,-.9015;-.0635,3.6912,-1.079;.0228,-1.97,1.2767;.0652,1.9617,2.1637;.1715,-.372,3.9246;-2.0935,-1.7041,-.6324;2.0063,1.6391,-1.1384;-.16,-.5534,-2.7785;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.51988471</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00890417</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">0.00277140</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">0.00890417</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277140</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01765051</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">0.00564025</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="Nb"
                                 id="a1"
                                 x3="2.455042"
                                 y3="0.018429"
                                 z3="-0.155799"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.586355"
                                 y3="-0.001599"
                                 z3="0.082091"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.040608"
                                 y3="-2.134387"
                                 z3="-0.629765"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.036946"
                                 y3="1.873826"
                                 z3="-1.353935"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.076002"
                                 y3="0.142287"
                                 z3="2.170218"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.090938"
                                 y3="0.163931"
                                 z3="-0.165704"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.269414"
                                 y3="0.032669"
                                 z3="-0.304264"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.399393"
                                 y3="0.001985"
                                 z3="0.128787"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.999148"
                                 y3="-1.726218"
                                 z3="-0.836975"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.071555"
                                 y3="1.558435"
                                 z3="-0.924431"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.134139"
                                 y3="0.024043"
                                 z3="1.730879"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.99995"
                                 y3="0.03372"
                                 z3="1.895768"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.162355"
                                 y3="-1.522576"
                                 z3="-2.642297"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.143043"
                                 y3="1.504162"
                                 z3="-3.138347"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.086867"
                                 y3="-3.92832"
                                 z3="-0.910567"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.073203"
                                 y3="3.683946"
                                 z3="-1.087667"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.020194"
                                 y3="-1.97114"
                                 z3="1.273277"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.068169"
                                 y3="1.966856"
                                 z3="2.180305"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.172743"
                                 y3="-0.380301"
                                 z3="3.922655"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.094615"
                                 y3="-1.695264"
                                 z3="-0.638104"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.008017"
                                 y3="1.641989"
                                 z3="-1.139041"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.161689"
                                 y3="-0.547695"
                                 z3="-2.784076"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)15-2(7)18-4(10,11,16-1)20-5(12,13,17-1,19-2)21(3)4/h10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO3O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s3s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.455,.0184,-.1558;-2.5864,-.0016,.0821;-.0406,-2.1344,-.6298;-.0369,1.8738,-1.3539;.076,.1423,2.1702;.0909,.1639,-.1657;4.2694,.0327,-.3043;-4.3994,.002,.1288;1.9991,-1.7262,-.837;-2.0716,1.5584,-.9244;2.1341,.024,1.7309;-1.9999,.0337,1.8958;-.1624,-1.5226,-2.6423;-.143,1.5042,-3.1383;-.0869,-3.9283,-.9106;-.0732,3.6839,-1.0877;.0202,-1.9711,1.2733;.0682,1.9669,2.1803;.1727,-.3803,3.9227;-2.0946,-1.6953,-.6381;2.008,1.642,-1.139;-.1617,-.5477,-2.7841;/R:/0/N:1,2,4,3,5,7,8,14,16,13,15,18,19,21,10,9,11,20,12,17,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)(16,18)(17,19)/CRV:1.4,2.4,4.6,5.6,6.1,7.1,8.1,9.1,11.1,12.1,13.1,21.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52008329</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00760216</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">0.00228953</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">0.00760216</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00228953</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04200199</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">0.01040990</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="Nb"
                                 id="a1"
                                 x3="2.45416"
                                 y3="0.018222"
                                 z3="-0.152939"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.583646"
                                 y3="0.006668"
                                 z3="0.089071"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.041069"
                                 y3="-2.1278"
                                 z3="-0.635672"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.0380"
                                 y3="1.863396"
                                 z3="-1.370499"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.079511"
                                 y3="0.140801"
                                 z3="2.180597"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.088806"
                                 y3="0.176098"
                                 z3="-0.160187"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.27081"
                                 y3="0.031404"
                                 z3="-0.273959"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.3961"
                                 y3="0.013273"
                                 z3="0.133287"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.000582"
                                 y3="-1.72692"
                                 z3="-0.83221"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.072907"
                                 y3="1.555752"
                                 z3="-0.932171"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.132099"
                                 y3="0.038835"
                                 z3="1.72858"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.99991"
                                 y3="0.032243"
                                 z3="1.901016"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.160663"
                                 y3="-1.517154"
                                 z3="-2.646664"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.154596"
                                 y3="1.480772"
                                 z3="-3.153057"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.077974"
                                 y3="-3.919208"
                                 z3="-0.924694"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.076097"
                                 y3="3.673243"
                                 z3="-1.101886"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.028144"
                                 y3="-1.964636"
                                 z3="1.268603"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.06868"
                                 y3="1.965127"
                                 z3="2.222307"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.175851"
                                 y3="-0.399399"
                                 z3="3.926419"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.096598"
                                 y3="-1.688042"
                                 z3="-0.636043"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.007724"
                                 y3="1.629663"
                                 z3="-1.154922"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.17158"
                                 y3="-0.543557"
                                 z3="-2.801968"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4542,.0182,-.1529;-2.5836,.0067,.0891;-.0411,-2.1278,-.6357;-.038,1.8634,-1.3705;.0795,.1408,2.1806;.0888,.1761,-.1602;4.2708,.0314,-.274;-4.3961,.0133,.1333;2.0006,-1.7269,-.8322;-2.0729,1.5558,-.9322;2.1321,.0388,1.7286;-1.9999,.0322,1.901;-.1607,-1.5172,-2.6467;-.1546,1.4808,-3.1531;-.078,-3.9192,-.9247;-.0761,3.6732,-1.1019;.0281,-1.9646,1.2686;.0687,1.9651,2.2223;.1759,-.3994,3.9264;-2.0966,-1.688,-.636;2.0077,1.6297,-1.1549;-.1716,-.5436,-2.802;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52069142</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00716281</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">0.00209852</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">0.00716281</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209852</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04862357</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">0.01384727</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="Nb"
                                 id="a1"
                                 x3="2.457889"
                                 y3="0.01675"
                                 z3="-0.14911"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.575403"
                                 y3="0.016683"
                                 z3="0.096971"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.042371"
                                 y3="-2.11444"
                                 z3="-0.642906"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.047231"
                                 y3="1.849483"
                                 z3="-1.390197"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.085028"
                                 y3="0.134588"
                                 z3="2.194714"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.070806"
                                 y3="0.18738"
                                 z3="-0.153819"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.276664"
                                 y3="0.030941"
                                 z3="-0.233677"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.388184"
                                 y3="0.028526"
                                 z3="0.138416"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.003077"
                                 y3="-1.723874"
                                 z3="-0.831373"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.076649"
                                 y3="1.555635"
                                 z3="-0.947124"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.126297"
                                 y3="0.056954"
                                 z3="1.728246"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.000172"
                                 y3="0.028824"
                                 z3="1.909596"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.158956"
                                 y3="-1.504659"
                                 z3="-2.650148"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.169625"
                                 y3="1.451718"
                                 z3="-3.171237"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.06636"
                                 y3="-3.903886"
                                 z3="-0.94141"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.072342"
                                 y3="3.660187"
                                 z3="-1.123994"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.041644"
                                 y3="-1.955066"
                                 z3="1.265034"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.066693"
                                 y3="1.95867"
                                 z3="2.270931"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.181243"
                                 y3="-0.422974"
                                 z3="3.933425"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.10121"
                                 y3="-1.684648"
                                 z3="-0.629056"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.005733"
                                 y3="1.604792"
                                 z3="-1.178724"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.179346"
                                 y3="-0.532803"
                                 z3="-2.821549"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4579,.0168,-.1491;-2.5754,.0167,.097;-.0424,-2.1144,-.6429;-.0472,1.8495,-1.3902;.085,.1346,2.1947;.0708,.1874,-.1538;4.2767,.0309,-.2337;-4.3882,.0285,.1384;2.0031,-1.7239,-.8314;-2.0766,1.5556,-.9471;2.1263,.057,1.7282;-2.0002,.0288,1.9096;-.159,-1.5047,-2.6501;-.1696,1.4517,-3.1712;-.0664,-3.9039,-.9414;-.0723,3.6602,-1.124;.0416,-1.9551,1.265;.0667,1.9587,2.2709;.1812,-.423,3.9334;-2.1012,-1.6846,-.6291;2.0057,1.6048,-1.1787;-.1793,-.5328,-2.8215;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52124542</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00572282</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">0.00219038</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">0.00572282</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00219038</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03218845</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">0.00767696</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="Nb"
                                 id="a1"
                                 x3="2.461882"
                                 y3="0.017656"
                                 z3="-0.15004"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.5696"
                                 y3="0.022371"
                                 z3="0.097784"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.043198"
                                 y3="-2.106267"
                                 z3="-0.642233"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.056304"
                                 y3="1.844381"
                                 z3="-1.401944"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.087887"
                                 y3="0.129485"
                                 z3="2.202212"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.052477"
                                 y3="0.194982"
                                 z3="-0.150968"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.280578"
                                 y3="0.033716"
                                 z3="-0.228752"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.384619"
                                 y3="0.036809"
                                 z3="0.141159"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.002926"
                                 y3="-1.71938"
                                 z3="-0.829526"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.083644"
                                 y3="1.561206"
                                 z3="-0.955986"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.123034"
                                 y3="0.063451"
                                 z3="1.728697"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.999452"
                                 y3="0.030518"
                                 z3="1.91307"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.1533"
                                 y3="-1.504036"
                                 z3="-2.648427"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.173135"
                                 y3="1.448051"
                                 z3="-3.183898"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.059575"
                                 y3="-3.89734"
                                 z3="-0.940421"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.065985"
                                 y3="3.654776"
                                 z3="-1.136778"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.043391"
                                 y3="-1.951977"
                                 z3="1.265205"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.065708"
                                 y3="1.952874"
                                 z3="2.303119"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.181906"
                                 y3="-0.445103"
                                 z3="3.935462"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.105254"
                                 y3="-1.68653"
                                 z3="-0.624547"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.002619"
                                 y3="1.592466"
                                 z3="-1.192002"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.171119"
                                 y3="-0.533329"
                                 z3="-2.828181"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-15-3(8,9,10)16-2(7)19-4(11,12,17-1)21-5(13,14,18-1)20-2/h11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbO1O1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4619,.0177,-.15;-2.5696,.0224,.0978;-.0432,-2.1063,-.6422;-.0563,1.8444,-1.4019;.0879,.1295,2.2022;.0525,.195,-.151;4.2806,.0337,-.2288;-4.3846,.0368,.1412;2.0029,-1.7194,-.8295;-2.0836,1.5612,-.956;2.123,.0635,1.7287;-1.9995,.0305,1.9131;-.1533,-1.504,-2.6484;-.1731,1.4481,-3.1839;-.0596,-3.8973,-.9404;-.066,3.6548,-1.1368;.0434,-1.952,1.2652;.0657,1.9529,2.3031;.1819,-.4451,3.9355;-2.1053,-1.6865,-.6245;2.0026,1.5925,-1.192;-.1711,-.5333,-2.8282;/R:/0/N:1,2,4,3,5,7,8,6,14,16,13,15,18,19,21,10,9,11,20,12,17/E:(1,2)(6,7)(8,9,10)(13,14)(15,16)(17,19)(18,20)/CRV:1.4,2.4,6.1,7.1,8.1,9.1,10.1,12.1,13.1,14.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52163208</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00617872</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">0.00194479</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">0.00617872</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00194479</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03006777</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">0.00853202</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="Nb"
                                 id="a1"
                                 x3="2.470729"
                                 y3="0.019605"
                                 z3="-0.152189"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.563848"
                                 y3="0.026539"
                                 z3="0.092958"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.043535"
                                 y3="-2.099666"
                                 z3="-0.636778"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.066317"
                                 y3="1.840611"
                                 z3="-1.412366"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.090133"
                                 y3="0.124832"
                                 z3="2.204685"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.030827"
                                 y3="0.204538"
                                 z3="-0.14311"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.286976"
                                 y3="0.037753"
                                 z3="-0.243916"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.380448"
                                 y3="0.042962"
                                 z3="0.146277"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.001832"
                                 y3="-1.714184"
                                 z3="-0.821858"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.096945"
                                 y3="1.570823"
                                 z3="-0.964835"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.123555"
                                 y3="0.062479"
                                 z3="1.729755"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.998102"
                                 y3="0.036818"
                                 z3="1.912854"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.143151"
                                 y3="-1.502174"
                                 z3="-2.642133"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.172027"
                                 y3="1.444485"
                                 z3="-3.194017"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.05387"
                                 y3="-3.892763"
                                 z3="-0.932333"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.062886"
                                 y3="3.650722"
                                 z3="-1.153604"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.036878"
                                 y3="-1.952767"
                                 z3="1.267067"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.067384"
                                 y3="1.946811"
                                 z3="2.333187"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.178157"
                                 y3="-0.473498"
                                 z3="3.93152"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.108801"
                                 y3="-1.688292"
                                 z3="-0.624769"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.997837"
                                 y3="1.585374"
                                 z3="-1.198013"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.157151"
                                 y3="-0.532227"
                                 z3="-2.825374"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4707,.0196,-.1522;-2.5638,.0265,.093;-.0435,-2.0997,-.6368;-.0663,1.8406,-1.4124;.0901,.1248,2.2047;.0308,.2045,-.1431;4.287,.0378,-.2439;-4.3804,.043,.1463;2.0018,-1.7142,-.8219;-2.0969,1.5708,-.9648;2.1236,.0625,1.7298;-1.9981,.0368,1.9129;-.1432,-1.5022,-2.6421;-.172,1.4445,-3.194;-.0539,-3.8928,-.9323;-.0629,3.6507,-1.1536;.0369,-1.9528,1.2671;.0674,1.9468,2.3332;.1782,-.4735,3.9315;-2.1088,-1.6883,-.6248;1.9978,1.5854,-1.198;-.1572,-.5322,-2.8254;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52206164</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00824812</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">0.00188861</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">0.00824812</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00188861</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03366090</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">0.00775930</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="Nb"
                                 id="a1"
                                 x3="2.477751"
                                 y3="0.022932"
                                 z3="-0.151968"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.557534"
                                 y3="0.030364"
                                 z3="0.089358"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.04324"
                                 y3="-2.096821"
                                 z3="-0.633039"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.071724"
                                 y3="1.835801"
                                 z3="-1.423443"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.091216"
                                 y3="0.121401"
                                 z3="2.208961"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.01691"
                                 y3="0.215027"
                                 z3="-0.134662"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.291516"
                                 y3="0.043003"
                                 z3="-0.254059"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.373363"
                                 y3="0.048786"
                                 z3="0.148733"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.002354"
                                 y3="-1.708719"
                                 z3="-0.815132"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.104546"
                                 y3="1.578528"
                                 z3="-0.972555"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.124585"
                                 y3="0.064006"
                                 z3="1.730772"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.996633"
                                 y3="0.043135"
                                 z3="1.91211"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.137575"
                                 y3="-1.498835"
                                 z3="-2.637819"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.174389"
                                 y3="1.433932"
                                 z3="-3.203576"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.051375"
                                 y3="-3.889656"
                                 z3="-0.92661"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.060989"
                                 y3="3.645743"
                                 z3="-1.169889"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.034012"
                                 y3="-1.952634"
                                 z3="1.268275"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.068708"
                                 y3="1.941213"
                                 z3="2.366848"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.17154"
                                 y3="-0.500886"
                                 z3="3.928406"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.108155"
                                 y3="-1.686786"
                                 z3="-0.625887"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.993252"
                                 y3="1.579512"
                                 z3="-1.204249"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.155095"
                                 y3="-0.530265"
                                 z3="-2.827567"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4778,.0229,-.152;-2.5575,.0304,.0894;-.0432,-2.0968,-.633;-.0717,1.8358,-1.4234;.0912,.1214,2.209;.0169,.215,-.1347;4.2915,.043,-.2541;-4.3734,.0488,.1487;2.0024,-1.7087,-.8151;-2.1045,1.5785,-.9726;2.1246,.064,1.7308;-1.9966,.0431,1.9121;-.1376,-1.4988,-2.6378;-.1744,1.4339,-3.2036;-.0514,-3.8897,-.9266;-.061,3.6457,-1.1699;.034,-1.9526,1.2683;.0687,1.9412,2.3668;.1715,-.5009,3.9284;-2.1082,-1.6868,-.6259;1.9933,1.5795,-1.2042;-.1551,-.5303,-2.8276;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52237830</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00858037</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">0.00180694</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">0.00858037</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180694</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03344646</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">0.00728271</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="Nb"
                                 id="a1"
                                 x3="2.484513"
                                 y3="0.027614"
                                 z3="-0.15037"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.549423"
                                 y3="0.03301"
                                 z3="0.084809"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.043099"
                                 y3="-2.099779"
                                 z3="-0.629457"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.073938"
                                 y3="1.833994"
                                 z3="-1.431459"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.090535"
                                 y3="0.119231"
                                 z3="2.213241"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.007083"
                                 y3="0.225616"
                                 z3="-0.126082"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.296296"
                                 y3="0.048743"
                                 z3="-0.264018"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.363679"
                                 y3="0.052764"
                                 z3="0.146948"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.002956"
                                 y3="-1.702862"
                                 z3="-0.809142"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.108129"
                                 y3="1.58767"
                                 z3="-0.976617"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.126933"
                                 y3="0.064717"
                                 z3="1.730352"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.9952"
                                 y3="0.051383"
                                 z3="1.909253"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.135018"
                                 y3="-1.499374"
                                 z3="-2.636034"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.179805"
                                 y3="1.422071"
                                 z3="-3.209703"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.052613"
                                 y3="-3.891102"
                                 z3="-0.920779"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.061825"
                                 y3="3.644565"
                                 z3="-1.184239"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.03192"
                                 y3="-1.952762"
                                 z3="1.269856"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.072922"
                                 y3="1.936373"
                                 z3="2.400294"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.162534"
                                 y3="-0.524095"
                                 z3="3.924967"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.103378"
                                 y3="-1.684619"
                                 z3="-0.629316"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.987547"
                                 y3="1.577967"
                                 z3="-1.20602"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.159907"
                                 y3="-0.532345"
                                 z3="-2.833479"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4845,.0276,-.1504;-2.5494,.033,.0848;-.0431,-2.0998,-.6295;-.0739,1.834,-1.4315;.0905,.1192,2.2132;.0071,.2256,-.1261;4.2963,.0487,-.264;-4.3637,.0528,.1469;2.003,-1.7029,-.8091;-2.1081,1.5877,-.9766;2.1269,.0647,1.7304;-1.9952,.0514,1.9093;-.135,-1.4994,-2.636;-.1798,1.4221,-3.2097;-.0526,-3.8911,-.9208;-.0618,3.6446,-1.1842;.0319,-1.9528,1.2699;.0729,1.9364,2.4003;.1625,-.5241,3.925;-2.1034,-1.6846,-.6293;1.9875,1.578,-1.206;-.1599,-.5323,-2.8335;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52266933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00471870</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">0.00133935</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">0.00471870</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133935</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01005965</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">0.00341904</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="Nb"
                                 id="a1"
                                 x3="2.488427"
                                 y3="0.030276"
                                 z3="-0.148531"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.543626"
                                 y3="0.032952"
                                 z3="0.082769"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.044081"
                                 y3="-2.1047"
                                 z3="-0.629468"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.074174"
                                 y3="1.835064"
                                 z3="-1.43083"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.088626"
                                 y3="0.118982"
                                 z3="2.213629"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.001947"
                                 y3="0.229245"
                                 z3="-0.120756"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.300056"
                                 y3="0.05153"
                                 z3="-0.265909"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.357155"
                                 y3="0.053551"
                                 z3="0.144983"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.002909"
                                 y3="-1.698789"
                                 z3="-0.808984"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.107516"
                                 y3="1.592151"
                                 z3="-0.975718"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.129048"
                                 y3="0.064413"
                                 z3="1.729209"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.995392"
                                 y3="0.055175"
                                 z3="1.907909"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.13493"
                                 y3="-1.500644"
                                 z3="-2.637079"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.184883"
                                 y3="1.412919"
                                 z3="-3.207342"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.057846"
                                 y3="-3.894899"
                                 z3="-0.920141"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.062846"
                                 y3="3.647356"
                                 z3="-1.191702"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.032539"
                                 y3="-1.953221"
                                 z3="1.269883"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.076599"
                                 y3="1.935459"
                                 z3="2.410354"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.157775"
                                 y3="-0.529083"
                                 z3="3.922976"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.098576"
                                 y3="-1.683963"
                                 z3="-0.633228"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.983563"
                                 y3="1.578771"
                                 z3="-1.202937"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.163241"
                                 y3="-0.533766"
                                 z3="-2.836079"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4884,.0303,-.1485;-2.5436,.033,.0828;-.0441,-2.1047,-.6295;-.0742,1.8351,-1.4308;.0886,.119,2.2136;.0019,.2292,-.1208;4.3001,.0515,-.2659;-4.3572,.0536,.145;2.0029,-1.6988,-.809;-2.1075,1.5922,-.9757;2.129,.0644,1.7292;-1.9954,.0552,1.9079;-.1349,-1.5006,-2.6371;-.1849,1.4129,-3.2073;-.0578,-3.8949,-.9201;-.0628,3.6474,-1.1917;.0325,-1.9532,1.2699;.0766,1.9355,2.4104;.1578,-.5291,3.923;-2.0986,-1.684,-.6332;1.9836,1.5788,-1.2029;-.1632,-.5338,-2.8361;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52277838</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00387850</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">0.00105119</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">0.00387850</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105119</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00503293</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">0.00236607</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="Nb"
                                 id="a1"
                                 x3="2.489049"
                                 y3="0.031964"
                                 z3="-0.148173"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.539452"
                                 y3="0.032952"
                                 z3="0.082496"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.045678"
                                 y3="-2.109114"
                                 z3="-0.630651"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.074805"
                                 y3="1.837402"
                                 z3="-1.428974"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.086855"
                                 y3="0.119881"
                                 z3="2.21371"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.002132"
                                 y3="0.231053"
                                 z3="-0.119087"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.301483"
                                 y3="0.052757"
                                 z3="-0.263311"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.353416"
                                 y3="0.053591"
                                 z3="0.143345"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.001409"
                                 y3="-1.696036"
                                 z3="-0.811455"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.106025"
                                 y3="1.594419"
                                 z3="-0.973886"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.129556"
                                 y3="0.064916"
                                 z3="1.727097"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.99559"
                                 y3="0.057846"
                                 z3="1.908101"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.135024"
                                 y3="-1.505168"
                                 z3="-2.639192"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.187797"
                                 y3="1.409691"
                                 z3="-3.204559"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.06191"
                                 y3="-3.899212"
                                 z3="-0.920453"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.063479"
                                 y3="3.651009"
                                 z3="-1.195054"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.033957"
                                 y3="-1.953459"
                                 z3="1.268708"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.081362"
                                 y3="1.935773"
                                 z3="2.415387"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.155883"
                                 y3="-0.529858"
                                 z3="3.921866"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.095807"
                                 y3="-1.684659"
                                 z3="-0.635526"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.980607"
                                 y3="1.58089"
                                 z3="-1.200128"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.161824"
                                 y3="-0.537859"
                                 z3="-2.837253"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.489,.032,-.1482;-2.5395,.033,.0825;-.0457,-2.1091,-.6307;-.0748,1.8374,-1.429;.0869,.1199,2.2137;-.0021,.2311,-.1191;4.3015,.0528,-.2633;-4.3534,.0536,.1433;2.0014,-1.696,-.8115;-2.106,1.5944,-.9739;2.1296,.0649,1.7271;-1.9956,.0578,1.9081;-.135,-1.5052,-2.6392;-.1878,1.4097,-3.2046;-.0619,-3.8992,-.9205;-.0635,3.651,-1.1951;.034,-1.9535,1.2687;.0814,1.9358,2.4154;.1559,-.5299,3.9219;-2.0958,-1.6847,-.6355;1.9806,1.5809,-1.2001;-.1618,-.5379,-2.8373;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52284605</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00405793</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">0.00092778</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">0.00405793</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092778</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00834315</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">0.00255771</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="Nb"
                                 id="a1"
                                 x3="2.488573"
                                 y3="0.033522"
                                 z3="-0.148258"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.535206"
                                 y3="0.033285"
                                 z3="0.08268"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.047527"
                                 y3="-2.111853"
                                 z3="-0.632239"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.076902"
                                 y3="1.838644"
                                 z3="-1.42855"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.085747"
                                 y3="0.12145"
                                 z3="2.214658"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.0068"
                                 y3="0.233175"
                                 z3="-0.116753"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.301784"
                                 y3="0.053811"
                                 z3="-0.258699"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.349792"
                                 y3="0.053854"
                                 z3="0.143775"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.999125"
                                 y3="-1.693144"
                                 z3="-0.815333"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.105162"
                                 y3="1.594651"
                                 z3="-0.975402"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.129034"
                                 y3="0.066151"
                                 z3="1.725626"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.994994"
                                 y3="0.061412"
                                 z3="1.909531"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.135848"
                                 y3="-1.508473"
                                 z3="-2.641275"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.18761"
                                 y3="1.405001"
                                 z3="-3.203064"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.065279"
                                 y3="-3.902267"
                                 z3="-0.921763"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.064895"
                                 y3="3.653563"
                                 z3="-1.200872"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.035752"
                                 y3="-1.954111"
                                 z3="1.266776"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.08714"
                                 y3="1.936356"
                                 z3="2.42373"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.154889"
                                 y3="-0.533338"
                                 z3="3.920675"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.094736"
                                 y3="-1.685509"
                                 z3="-0.637168"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.978269"
                                 y3="1.58306"
                                 z3="-1.198018"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.158337"
                                 y3="-0.54046"
                                 z3="-2.837051"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4886,.0335,-.1483;-2.5352,.0333,.0827;-.0475,-2.1119,-.6322;-.0769,1.8386,-1.4285;.0857,.1215,2.2147;-.0068,.2332,-.1168;4.3018,.0538,-.2587;-4.3498,.0539,.1438;1.9991,-1.6931,-.8153;-2.1052,1.5947,-.9754;2.129,.0662,1.7256;-1.995,.0614,1.9095;-.1358,-1.5085,-2.6413;-.1876,1.405,-3.2031;-.0653,-3.9023,-.9218;-.0649,3.6536,-1.2009;.0358,-1.9541,1.2668;.0871,1.9364,2.4237;.1549,-.5333,3.9207;-2.0947,-1.6855,-.6372;1.9783,1.5831,-1.198;-.1583,-.5405,-2.8371;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52292099</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00381132</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">0.00083802</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">0.00381132</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083802</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01547694</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">0.00367646</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="Nb"
                                 id="a1"
                                 x3="2.485832"
                                 y3="0.035099"
                                 z3="-0.149109"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.530491"
                                 y3="0.034454"
                                 z3="0.08298"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.049101"
                                 y3="-2.113994"
                                 z3="-0.633574"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.079765"
                                 y3="1.839781"
                                 z3="-1.43069"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.085004"
                                 y3="0.124535"
                                 z3="2.217383"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.011604"
                                 y3="0.236716"
                                 z3="-0.115138"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.299473"
                                 y3="0.054507"
                                 z3="-0.253949"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.345548"
                                 y3="0.053976"
                                 z3="0.145162"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.99559"
                                 y3="-1.690251"
                                 z3="-0.820283"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.105116"
                                 y3="1.593316"
                                 z3="-0.981124"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.126855"
                                 y3="0.067967"
                                 z3="1.724733"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.993012"
                                 y3="0.067388"
                                 z3="1.912018"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.138632"
                                 y3="-1.513247"
                                 z3="-2.64349"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.181265"
                                 y3="1.401939"
                                 z3="-3.204464"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.065425"
                                 y3="-3.905021"
                                 z3="-0.922636"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.067872"
                                 y3="3.655516"
                                 z3="-1.208232"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.037703"
                                 y3="-1.955659"
                                 z3="1.263751"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.094918"
                                 y3="1.937287"
                                 z3="2.439207"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.154281"
                                 y3="-0.54152"
                                 z3="3.919139"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.09538"
                                 y3="-1.686673"
                                 z3="-0.63738"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.976978"
                                 y3="1.587101"
                                 z3="-1.195575"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.156199"
                                 y3="-0.544439"
                                 z3="-2.835722"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4858,.0351,-.1491;-2.5305,.0345,.083;-.0491,-2.114,-.6336;-.0798,1.8398,-1.4307;.085,.1245,2.2174;-.0116,.2367,-.1151;4.2995,.0545,-.2539;-4.3455,.054,.1452;1.9956,-1.6903,-.8203;-2.1051,1.5933,-.9811;2.1269,.068,1.7247;-1.993,.0674,1.912;-.1386,-1.5132,-2.6435;-.1813,1.4019,-3.2045;-.0654,-3.905,-.9226;-.0679,3.6555,-1.2082;.0377,-1.9557,1.2638;.0949,1.9373,2.4392;.1543,-.5415,3.9191;-2.0954,-1.6867,-.6374;1.977,1.5871,-1.1956;-.1562,-.5444,-2.8357;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52301130</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00275332</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">0.00070512</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">0.00275332</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070512</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01380923</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">0.00339174</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="Nb"
                                 id="a1"
                                 x3="2.48184"
                                 y3="0.035801"
                                 z3="-0.149729"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.527414"
                                 y3="0.035894"
                                 z3="0.083638"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.049937"
                                 y3="-2.1153"
                                 z3="-0.634476"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.081686"
                                 y3="1.840203"
                                 z3="-1.433509"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.084512"
                                 y3="0.128203"
                                 z3="2.220192"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.013996"
                                 y3="0.239883"
                                 z3="-0.113826"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.295189"
                                 y3="0.054283"
                                 z3="-0.252669"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.342037"
                                 y3="0.053988"
                                 z3="0.147217"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.992449"
                                 y3="-1.688564"
                                 z3="-0.824145"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.106358"
                                 y3="1.590969"
                                 z3="-0.988408"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.123906"
                                 y3="0.068964"
                                 z3="1.725259"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.990547"
                                 y3="0.072692"
                                 z3="1.914819"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.141527"
                                 y3="-1.516622"
                                 z3="-2.644908"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.172706"
                                 y3="1.400386"
                                 z3="-3.20684"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.063595"
                                 y3="-3.906599"
                                 z3="-0.923009"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.07163"
                                 y3="3.656041"
                                 z3="-1.213087"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.039145"
                                 y3="-1.957938"
                                 z3="1.260831"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.100429"
                                 y3="1.939031"
                                 z3="2.453016"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.154869"
                                 y3="-0.549273"
                                 z3="3.917614"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.097266"
                                 y3="-1.686568"
                                 z3="-0.635932"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.976746"
                                 y3="1.591034"
                                 z3="-1.192639"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.153161"
                                 y3="-0.547727"
                                 z3="-2.8364"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4818,.0358,-.1497;-2.5274,.0359,.0836;-.0499,-2.1153,-.6345;-.0817,1.8402,-1.4335;.0845,.1282,2.2202;-.014,.2399,-.1138;4.2952,.0543,-.2527;-4.342,.054,.1472;1.9924,-1.6886,-.8241;-2.1064,1.591,-.9884;2.1239,.069,1.7253;-1.9905,.0727,1.9148;-.1415,-1.5166,-2.6449;-.1727,1.4004,-3.2068;-.0636,-3.9066,-.923;-.0716,3.656,-1.2131;.0391,-1.9579,1.2608;.1004,1.939,2.453;.1549,-.5493,3.9176;-2.0973,-1.6866,-.6359;1.9767,1.591,-1.1926;-.1532,-.5477,-2.8364;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52307112</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182428</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">0.00063245</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">0.00182428</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00063245</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00822333</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">0.00238299</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="Nb"
                                 id="a1"
                                 x3="2.478979"
                                 y3="0.035599"
                                 z3="-0.14939"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.525068"
                                 y3="0.036694"
                                 z3="0.083809"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.049815"
                                 y3="-2.117056"
                                 z3="-0.635282"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.081954"
                                 y3="1.84008"
                                 z3="-1.435505"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.083607"
                                 y3="0.131357"
                                 z3="2.222166"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.015099"
                                 y3="0.241588"
                                 z3="-0.112178"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.292011"
                                 y3="0.053273"
                                 z3="-0.253796"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.339119"
                                 y3="0.054024"
                                 z3="0.148437"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.990605"
                                 y3="-1.687502"
                                 z3="-0.826883"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.107441"
                                 y3="1.588711"
                                 z3="-0.994485"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.121648"
                                 y3="0.068773"
                                 z3="1.726294"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.989064"
                                 y3="0.076235"
                                 z3="1.916383"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.144465"
                                 y3="-1.51659"
                                 z3="-2.645404"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.165822"
                                 y3="1.398038"
                                 z3="-3.20833"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.06108"
                                 y3="-3.908147"
                                 z3="-0.924584"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.074844"
                                 y3="3.655928"
                                 z3="-1.216683"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.040394"
                                 y3="-1.960221"
                                 z3="1.258589"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.10295"
                                 y3="1.941098"
                                 z3="2.461239"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.155615"
                                 y3="-0.552983"
                                 z3="3.916764"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.097879"
                                 y3="-1.68617"
                                 z3="-0.634153"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.976995"
                                 y3="1.593405"
                                 z3="-1.188787"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.153929"
                                 y3="-0.547353"
                                 z3="-2.835216"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.479,.0356,-.1494;-2.5251,.0367,.0838;-.0498,-2.1171,-.6353;-.082,1.8401,-1.4355;.0836,.1314,2.2222;-.0151,.2416,-.1122;4.292,.0533,-.2538;-4.3391,.054,.1484;1.9906,-1.6875,-.8269;-2.1074,1.5887,-.9945;2.1216,.0688,1.7263;-1.9891,.0762,1.9164;-.1445,-1.5166,-2.6454;-.1658,1.398,-3.2083;-.0611,-3.9081,-.9246;-.0748,3.6559,-1.2167;.0404,-1.9602,1.2586;.1029,1.9411,2.4612;.1556,-.553,3.9168;-2.0979,-1.6862,-.6342;1.977,1.5934,-1.1888;-.1539,-.5474,-2.8352;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52309530</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00208783</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">0.00054717</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">0.00208783</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054717</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00414894</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">0.00144556</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="Nb"
                                 id="a1"
                                 x3="2.477285"
                                 y3="0.035122"
                                 z3="-0.1483"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.523254"
                                 y3="0.037577"
                                 z3="0.083967"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.049191"
                                 y3="-2.119082"
                                 z3="-0.63583"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.081119"
                                 y3="1.840135"
                                 z3="-1.4366"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.082519"
                                 y3="0.133507"
                                 z3="2.223724"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.016106"
                                 y3="0.242625"
                                 z3="-0.110974"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.290021"
                                 y3="0.052198"
                                 z3="-0.256297"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.336903"
                                 y3="0.054716"
                                 z3="0.148214"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.990157"
                                 y3="-1.686912"
                                 z3="-0.82792"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.108482"
                                 y3="1.588431"
                                 z3="-0.997791"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.120165"
                                 y3="0.068459"
                                 z3="1.72743"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.988461"
                                 y3="0.077394"
                                 z3="1.917218"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.146395"
                                 y3="-1.516789"
                                 z3="-2.64557"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.162886"
                                 y3="1.397972"
                                 z3="-3.209509"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.05888"
                                 y3="-3.909733"
                                 z3="-0.925648"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.076275"
                                 y3="3.655681"
                                 z3="-1.217235"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.04164"
                                 y3="-1.961837"
                                 z3="1.257275"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.10264"
                                 y3="1.942814"
                                 z3="2.465388"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.156619"
                                 y3="-0.553845"
                                 z3="3.916761"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.097564"
                                 y3="-1.685652"
                                 z3="-0.631964"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.976811"
                                 y3="1.593987"
                                 z3="-1.18577"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.155115"
                                 y3="-0.547986"
                                 z3="-2.837563"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4773,.0351,-.1483;-2.5233,.0376,.084;-.0492,-2.1191,-.6358;-.0811,1.8401,-1.4366;.0825,.1335,2.2237;-.0161,.2426,-.111;4.29,.0522,-.2563;-4.3369,.0547,.1482;1.9902,-1.6869,-.8279;-2.1085,1.5884,-.9978;2.1202,.0685,1.7274;-1.9885,.0774,1.9172;-.1464,-1.5168,-2.6456;-.1629,1.398,-3.2095;-.0589,-3.9097,-.9256;-.0763,3.6557,-1.2172;.0416,-1.9618,1.2573;.1026,1.9428,2.4654;.1566,-.5538,3.9168;-2.0976,-1.6857,-.632;1.9768,1.594,-1.1858;-.1551,-.548,-2.8376;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52311379</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00145376</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">0.00039451</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">0.00145376</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039451</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00248907</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">0.00096260</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="Nb"
                                 id="a1"
                                 x3="2.477649"
                                 y3="0.034351"
                                 z3="-0.146928"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-2.522371"
                                 y3="0.037628"
                                 z3="0.083589"/>
                           <atom elementType="Nb"
                                 id="a3"
                                 x3="-0.048465"
                                 y3="-2.119934"
                                 z3="-0.63612"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-0.080385"
                                 y3="1.839855"
                                 z3="-1.436281"/>
                           <atom elementType="Nb"
                                 id="a5"
                                 x3="0.081962"
                                 y3="0.134187"
                                 z3="2.224115"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.017199"
                                 y3="0.241946"
                                 z3="-0.109713"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.290365"
                                 y3="0.05129"
                                 z3="-0.257524"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.336175"
                                 y3="0.055259"
                                 z3="0.147621"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.9909"
                                 y3="-1.68696"
                                 z3="-0.827983"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.108892"
                                 y3="1.588838"
                                 z3="-0.99867"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.11991"
                                 y3="0.067964"
                                 z3="1.728398"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.988752"
                                 y3="0.076068"
                                 z3="1.916993"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.147329"
                                 y3="-1.514804"
                                 z3="-2.645089"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.163821"
                                 y3="1.397946"
                                 z3="-3.209429"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.058223"
                                 y3="-3.910276"
                                 z3="-0.927236"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.075864"
                                 y3="3.655226"
                                 z3="-1.216623"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="0.042197"
                                 y3="-1.962613"
                                 z3="1.257293"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.100612"
                                 y3="1.943935"
                                 z3="2.463206"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.158029"
                                 y3="-0.551356"
                                 z3="3.917556"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-2.09692"
                                 y3="-1.685894"
                                 z3="-0.6306"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.976498"
                                 y3="1.592494"
                                 z3="-1.184479"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.156501"
                                 y3="-0.546371"
                                 z3="-2.839089"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="HNb5O16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">720.5223000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4776,.0344,-.1469;-2.5224,.0376,.0836;-.0485,-2.1199,-.6361;-.0804,1.8399,-1.4363;.082,.1342,2.2241;-.0172,.2419,-.1097;4.2904,.0513,-.2575;-4.3362,.0553,.1476;1.9909,-1.687,-.828;-2.1089,1.5888,-.9987;2.1199,.068,1.7284;-1.9888,.0761,1.917;-.1473,-1.5148,-2.6451;-.1638,1.3979,-3.2094;-.0582,-3.9103,-.9272;-.0759,3.6552,-1.2166;.0422,-1.9626,1.2573;.1006,1.9439,2.4632;.158,-.5514,3.9176;-2.0969,-1.6859,-.6306;1.9765,1.5925,-1.1845;-.1565,-.5464,-2.8391;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-7.52311255</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095030</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">0.00030728</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">0.00095030</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030728</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00225388</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">0.00077824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-6</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="22">92.90637600 92.90637600 92.90637600 92.90637600 92.90637600 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 1.00782500</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">2345.28</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">272.88</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">2709.08</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">1.579393</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="60">50.316 65.070 78.943 83.480 105.947 109.596 109.700 110.474 118.266 141.705 150.934 166.102 167.041 168.984 174.563 179.847 189.094 189.566 194.037 199.355 209.466 212.871 214.498 221.733 222.688 238.831 254.453 269.149 273.944 300.695 306.280 326.565 332.175 338.644 350.294 412.501 422.061 428.996 431.030 450.901 477.623 480.959 571.070 591.885 607.372 613.721 623.577 649.839 680.459 685.364 709.191 740.839 751.406 795.923 801.009 804.606 805.888 821.735 884.256 3409.821</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="22">Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.071 0.078 0.033 0.077 0.077 0.024 -0.003 0.016 -0.038 -0.008 -0.049 -0.176 0.008 -0.085 0.152 -0.003 0.114 0.059 -0.070 0.114 0.055 0.078 0.117 0.052 -0.017 0.087 -0.020 0.023 0.030 -0.077 -0.035 0.027 0.048 0.043 0.050 0.043 -0.019 -0.021 -0.028 0.015 -0.292 -0.124 0.001 0.017 -0.031 -0.035 -0.019 -0.436 0.004 -0.002 -0.048 0.042 -0.137 0.555 -0.011 -0.420 0.014 0.009 0.072 0.004 -0.031 0.052 -0.039 -0.007 -0.027 -0.095 -0.003 0.021 0.021 -0.009 -0.027 -0.024 -0.027 -0.002 0.003 0.018 0.004 0.007 0.027 0.003 -0.008 -0.028 -0.005 -0.001 -0.008 -0.028 -0.053 -0.006 0.016 0.043 -0.083 0.119 -0.199 -0.029 -0.233 -0.324 0.048 -0.212 0.022 0.042 0.213 -0.031 -0.313 -0.004 0.015 0.381 0.010 -0.011 0.052 -0.002 0.001 -0.273 0.002 0.026 0.061 0.000 -0.001 0.310 0.004 -0.036 -0.124 0.016 0.004 -0.062 -0.125 0.205 0.002 0.234 0.337 -0.071 -0.004 0.007 -0.071 0.029 0.042 0.075 0.029 0.036 -0.001 -0.012 -0.017 0.000 0.073 -0.001 -0.002 -0.131 -0.022 -0.004 -0.060 -0.070 -0.075 0.069 -0.031 0.072 0.070 -0.034 -0.026 0.035 -0.032 0.071 0.199 0.245 0.022 -0.198 0.054 -0.018 -0.206 0.058 0.002 -0.140 -0.034 0.006 -0.242 0.082 0.002 -0.024 0.072 -0.021 0.135 -0.415 -0.004 0.020 0.027 -0.028 -0.060 -0.492 0.013 0.246 0.134 0.022 0.039 -0.042 -0.048 0.199 0.252 0.006 -0.123 0.025 -0.201 -0.008 -0.086 0.200 -0.008 -0.105 0.003 -0.236 0.089 -0.002 0.213 0.023 0.001 0.044 0.056 -0.012 0.041 -0.041 -0.207 -0.030 -0.166 0.198 -0.028 -0.185 -0.092 -0.087 -0.010 0.044 0.088 -0.043 -0.054 0.055 -0.054 0.046 0.044 -0.055 0.003 -0.282 0.009 -0.002 0.355 0.001 0.004 -0.259 0.249 0.016 0.198 0.201 0.006 -0.035 0.044 0.003 0.017 0.227 0.001 -0.078 0.001 0.089 -0.088 -0.020 -0.050 0.080 -0.038 0.005 -0.276 0.125 0.228 -0.075 0.032 0.258 0.049 -0.028 -0.034 -0.003 -0.022 -0.259 -0.005 0.013 -0.084 0.032 0.005 -0.569 -0.001 0.042 0.217 -0.041 0.085 0.245 0.012 -0.047 0.001 0.054 -0.023 -0.205 0.195 -0.101 -0.065 -0.109 -0.054 -0.044 0.103 0.092 0.049 0.034 -0.014 -0.145 -0.008 0.008 0.014 0.002 -0.063 0.004 -0.004 -0.015 0.046 -0.015 -0.028 0.193 0.031 -0.019 -0.171 0.037 0.011 -0.000 -0.061 -0.007 -0.206 -0.218 0.137 0.032 0.035 -0.013 0.014 -0.016 0.039 0.027 -0.042 0.055 -0.036 -0.138 -0.127 0.035 -0.006 0.103 -0.020 0.228 -0.076 -0.016 0.065 0.155 0.017 -0.187 0.071 0.028 -0.024 0.043 -0.088 0.093 -0.186 0.047 0.053 0.162 -0.014 0.265 0.026 -0.014 -0.115 0.062 -0.181 -0.030 -0.077 0.124 -0.305 0.176 -0.019 -0.127 -0.221 0.033 0.038 -0.234 0.073 -0.109 -0.179 -0.292 0.183 0.205 0.149 -0.031 -0.189 -0.014 -0.022 -0.009 0.059 0.100 0.233 -0.068 -0.007 -0.011 0.070 0.035 -0.025 -0.134 0.064 -0.033 0.042 -0.078 0.043 -0.024 0.015 0.102 0.017 -0.000 -0.118 0.049 0.032 0.066 0.063 0.096 -0.153 -0.140 -0.100 -0.110 0.041 -0.021 0.125 -0.058 0.156 0.189 0.085 -0.131 -0.035 -0.049 0.313 -0.078 0.215 -0.177 0.012 -0.134 -0.231 0.173 0.013 -0.094 0.159 -0.056 0.051 -0.136 -0.089 -0.028 0.023 0.361 -0.036 0.153 -0.193 -0.256 -0.210 0.076 0.123 -0.089 -0.022 0.103 0.086 0.088 -0.164 0.064 -0.158 -0.071 0.072 0.035 -0.055 0.047 0.038 -0.020 -0.120 -0.005 -0.011 -0.027 0.046 0.139 0.055 0.120 0.011 0.028 -0.156 0.066 0.127 0.042 -0.182 0.184 0.067 -0.122 0.067 -0.014 -0.070 0.064 -0.019 -0.287 0.116 0.095 0.217 0.032 0.267 0.144 -0.080 -0.134 0.023 -0.032 -0.020 0.001 -0.278 -0.074 -0.017 -0.023 -0.141 -0.044 -0.117 0.392 0.140 -0.052 -0.170 0.208 0.090 0.052 0.067 -0.225 -0.054 -0.065 -0.057 0.116 0.147 -0.069 0.029 0.009 0.006 0.019 -0.006 -0.013 -0.081 0.001 0.009 -0.031 -0.000 0.002 0.051 -0.004 -0.005 -0.054 0.000 0.004 0.019 -0.016 -0.160 0.023 0.021 0.141 -0.023 -0.085 0.277 -0.063 -0.113 -0.185 0.065 0.092 -0.008 0.060 -0.088 -0.004 0.391 0.003 -0.013 0.247 -0.001 -0.011 -0.267 -0.000 0.022 -0.241 -0.001 0.011 -0.181 0.001 0.013 -0.111 -0.004 0.014 0.280 -0.013 -0.019 -0.052 0.083 -0.266 -0.045 0.116 0.189 0.422 0.002 -0.016 0.018 0.062 -0.025 -0.017 0.063 -0.024 -0.005 -0.010 -0.105 0.000 -0.097 0.050 0.005 -0.003 0.108 -0.008 0.049 -0.088 0.027 -0.064 0.116 -0.013 -0.062 0.118 -0.067 0.146 -0.208 -0.104 0.041 -0.032 -0.053 -0.001 -0.022 0.051 0.005 -0.025 -0.005 -0.420 -0.262 -0.000 -0.100 0.042 0.011 -0.061 0.279 0.005 -0.116 0.288 -0.010 0.176 -0.092 0.004 0.016 -0.026 0.006 0.133 0.160 0.048 0.149 -0.222 0.096 0.040 -0.038 -0.005 -0.411 -0.216 -0.005 -0.085 -0.082 -0.001 -0.087 -0.083 -0.001 0.163 0.019 0.004 0.021 0.057 0.006 0.027 0.149 0.001 0.060 0.024 -0.018 -0.400 -0.337 -0.012 -0.399 -0.327 -0.038 -0.043 -0.104 -0.018 0.045 0.093 0.008 0.000 -0.059 -0.011 -0.002 -0.060 0.004 0.193 0.042 -0.001 -0.205 0.114 0.012 0.148 0.104 -0.005 0.060 -0.197 -0.000 0.193 0.053 0.011 0.026 0.166 -0.000 0.088 0.170 0.024 -0.047 -0.111 0.028 0.042 0.083 0.002 0.200 0.031 0.037 0.073 0.061 0.024 -0.079 -0.066 -0.182 0.003 0.011 0.016 0.007 -0.002 0.125 -0.001 -0.008 0.025 0.005 -0.002 0.059 0.259 0.395 0.015 -0.266 -0.368 -0.073 0.120 0.045 0.025 0.016 0.074 0.024 -0.088 0.056 0.024 0.073 -0.064 -0.235 -0.006 0.010 -0.175 0.002 0.009 -0.172 0.000 0.028 0.098 0.009 -0.017 -0.225 0.006 0.010 0.163 -0.001 -0.001 0.405 -0.009 -0.024 -0.083 -0.122 -0.045 0.022 -0.017 -0.077 -0.217 -0.006 0.010 -0.038 0.064 -0.061 0.033 0.061 -0.070 -0.004 -0.070 0.003 0.005 -0.150 0.105 0.007 0.007 0.091 0.006 -0.075 0.082 -0.057 0.337 -0.317 0.028 0.336 -0.351 0.012 0.003 0.048 0.029 0.037 -0.034 -0.006 0.025 -0.033 0.003 0.039 -0.036 -0.007 0.174 0.121 -0.009 -0.261 0.114 0.002 -0.019 -0.347 0.001 -0.160 0.199 -0.018 -0.168 0.024 0.002 0.006 -0.043 0.035 0.190 0.162 -0.014 -0.003 0.042 -0.029 0.037 -0.036 -0.013 0.182 0.110 0.030 0.024 -0.022 0.029 -0.027 0.022 -0.021 0.000 0.002 0.037 0.004 -0.005 -0.084 0.002 0.001 0.023 0.001 -0.003 0.032 -0.165 -0.081 0.037 0.158 0.094 -0.070 0.011 0.135 0.037 -0.041 0.028 -0.056 -0.125 -0.056 -0.049 0.118 0.062 -0.084 -0.009 0.000 -0.079 0.009 0.000 0.655 0.001 -0.023 -0.065 0.004 -0.002 -0.496 -0.000 0.023 -0.002 0.000 0.008 0.235 -0.009 -0.018 -0.086 -0.012 -0.130 0.035 0.041 -0.027 -0.263 -0.010 0.010 -0.087 -0.104 0.060 -0.093 0.101 -0.051 0.150 0.003 -0.005 -0.139 0.003 0.003 0.080 -0.000 -0.003 -0.028 -0.001 0.001 -0.076 -0.280 0.314 -0.107 0.257 -0.307 0.056 -0.106 -0.080 -0.077 0.047 -0.111 0.012 -0.021 0.047 0.010 0.014 -0.048 0.030 -0.004 -0.004 -0.071 0.009 -0.001 0.182 0.003 -0.005 -0.221 0.002 0.004 0.176 -0.001 -0.006 0.047 -0.000 0.003 0.583 -0.002 -0.026 0.068 0.110 0.068 -0.068 -0.048 0.121 -0.035 -0.004 -0.001 -0.018 0.032 0.116 -0.033 -0.039 -0.126 -0.135 -0.000 0.009 -0.073 0.003 0.007 0.243 0.002 -0.009 0.011 -0.003 -0.002 -0.031 -0.243 -0.129 -0.021 0.290 0.174 -0.095 0.134 0.078 -0.023 0.055 -0.001 0.176 0.138 0.222 0.171 -0.161 -0.255 0.077 0.000 -0.001 -0.209 -0.005 0.016 0.379 -0.000 -0.007 0.119 0.006 -0.014 0.153 -0.001 -0.007 -0.073 0.003 0.009 -0.392 0.001 0.020 -0.119 -0.143 -0.085 -0.025 -0.053 0.007 0.025 0.001 0.003 0.017 -0.102 -0.122 -0.046 -0.085 -0.113 0.019 0.039 0.038 -0.014 0.051 0.065 -0.005 0.057 0.049 -0.020 -0.048 -0.040 0.039 0.439 0.283 -0.028 0.336 0.346 0.133 -0.120 -0.161 -0.002 0.012 0.007 -0.132 -0.217 -0.140 0.101 -0.186 -0.143 -0.010 0.060 0.064 0.091 -0.121 0.114 0.027 0.015 0.195 0.110 0.093 -0.152 -0.016 0.010 -0.002 -0.002 0.050 0.160 0.043 0.009 0.027 -0.135 -0.087 -0.133 -0.029 -0.016 0.053 0.022 0.068 0.082 -0.052 -0.010 0.048 -0.048 0.037 -0.003 0.037 -0.004 -0.007 -0.102 -0.011 -0.007 0.029 -0.006 -0.007 -0.084 0.002 0.012 -0.070 0.191 -0.239 -0.046 -0.295 0.120 -0.026 -0.027 0.021 -0.094 0.086 -0.105 0.026 -0.031 0.072 -0.017 0.082 -0.024 -0.088 -0.023 -0.015 0.371 0.026 -0.040 0.167 0.001 -0.037 0.681 -0.015 -0.005 -0.099 -0.007 0.006 -0.051 -0.006 -0.015 0.184 -0.001 -0.013 0.015 0.067 0.012 -0.088 -0.087 0.117 0.045 -0.025 -0.026 -0.012 -0.077 0.086 0.022 -0.076 0.083 -0.004 0.098 -0.031 0.002 -0.055 -0.052 -0.002 0.079 -0.043 0.004 -0.094 0.024 -0.042 0.275 -0.334 0.012 0.280 -0.346 0.032 0.003 -0.125 0.137 -0.041 0.189 0.077 -0.097 0.104 -0.064 -0.105 0.111 -0.006 -0.153 -0.173 -0.020 0.156 -0.116 0.008 0.048 0.300 -0.015 -0.089 0.135 0.005 0.103 -0.054 0.009 0.061 0.113 -0.013 -0.115 -0.134 -0.043 -0.002 -0.120 -0.115 -0.039 0.191 -0.015 -0.172 -0.240 -0.107 -0.016 0.019 0.101 -0.014 0.005 -0.006 0.041 -0.110 0.005 -0.018 0.096 -0.006 -0.056 -0.088 -0.004 0.091 0.040 -0.112 0.061 0.061 0.111 0.055 0.062 0.016 -0.093 0.084 -0.015 -0.097 -0.149 0.040 0.220 0.020 -0.037 0.221 0.020 0.013 0.273 0.136 0.009 -0.310 0.150 0.034 -0.033 0.385 0.019 -0.009 0.111 0.002 0.362 -0.089 -0.003 -0.013 -0.190 0.015 -0.192 -0.133 -0.011 -0.095 0.090 -0.005 -0.099 -0.144 0.014 0.287 0.097 0.029 0.099 0.076 0.012 -0.105 -0.073 0.184 -0.004 -0.018 -0.073 0.007 0.004 -0.048 -0.001 0.008 0.126 0.010 -0.003 0.017 -0.259 -0.171 0.022 0.284 0.154 -0.016 -0.011 0.110 0.043 -0.051 -0.037 0.068 -0.013 0.062 0.053 0.016 -0.062 -0.343 -0.004 0.014 -0.208 -0.001 0.013 -0.489 -0.007 0.027 0.194 0.011 -0.019 -0.238 0.012 0.003 0.112 -0.001 -0.004 0.066 0.007 0.007 -0.034 -0.003 -0.089 0.045 0.027 0.011 -0.385 -0.003 0.020 -0.011 0.085 -0.135 -0.006 -0.087 0.144 0.018 -0.005 -0.009 -0.140 0.006 0.008 0.099 -0.001 -0.002 0.065 0.014 0.006 0.024 -0.242 0.339 -0.017 0.258 -0.372 -0.027 0.004 0.038 0.068 -0.079 0.046 -0.076 -0.042 -0.089 -0.076 0.038 0.107 0.158 0.003 -0.006 0.399 -0.004 -0.015 -0.032 -0.007 0.014 0.230 0.009 -0.017 -0.208 0.010 0.002 -0.025 0.000 -0.002 -0.299 0.005 0.020 -0.033 -0.007 -0.027 0.062 0.051 -0.079 0.308 0.004 -0.012 -0.127 0.051 -0.055 0.119 0.027 -0.061 0.020 0.110 0.156 -0.010 -0.172 -0.010 -0.001 0.027 -0.117 0.006 -0.246 -0.104 -0.117 -0.190 0.226 0.137 -0.138 0.198 -0.051 0.063 -0.132 0.053 0.247 0.260 -0.098 -0.003 -0.073 0.088 0.004 -0.081 -0.011 0.119 0.054 0.008 -0.014 -0.058 -0.035 0.132 -0.036 0.032 -0.232 0.224 -0.021 -0.149 0.148 0.006 0.024 0.001 -0.022 -0.191 -0.220 0.032 0.064 -0.155 -0.014 0.253 0.254 -0.010 0.093 -0.040 0.035 -0.084 -0.013 0.038 0.074 0.007 0.061 0.006 -0.010 -0.052 0.003 0.004 0.126 -0.003 -0.003 0.168 -0.022 -0.034 0.027 0.171 0.036 0.026 -0.163 -0.029 0.092 -0.172 0.074 0.019 0.042 -0.047 0.058 -0.039 0.044 0.057 0.117 -0.059 -0.359 -0.022 0.003 -0.018 -0.004 0.006 -0.013 0.007 -0.011 -0.273 0.004 0.012 -0.313 0.013 0.014 -0.477 0.000 0.024 -0.265 -0.003 0.013 0.071 0.134 -0.037 0.017 -0.032 0.072 -0.406 -0.021 0.010 -0.001 0.042 0.014 0.008 0.057 0.012 0.010 -0.049 0.052 -0.003 -0.015 -0.001 0.008 0.031 -0.048 0.028 0.251 0.288 -0.006 -0.053 -0.056 0.004 -0.084 -0.047 -0.081 0.170 -0.188 -0.037 -0.073 -0.188 0.022 -0.411 0.057 -0.007 -0.395 0.048 -0.026 0.275 0.167 -0.007 -0.023 -0.011 0.006 -0.075 0.213 -0.025 -0.032 0.017 -0.029 -0.072 -0.017 -0.044 0.030 -0.029 -0.026 -0.021 -0.053 0.077 0.193 -0.198 0.023 -0.079 -0.177 -0.033 0.269 0.121 0.053 0.013 -0.009 -0.053 0.014 -0.006 -0.004 -0.127 -0.091 -0.006 -0.039 -0.105 0.002 0.001 0.047 -0.009 0.017 -0.169 0.062 -0.021 0.010 -0.060 -0.023 0.015 0.045 -0.052 0.076 -0.012 0.210 0.262 -0.004 -0.009 -0.024 0.002 -0.008 -0.025 0.007 0.420 0.230 -0.003 0.126 -0.182 0.016 -0.209 0.257 0.005 -0.075 0.111 -0.006 0.165 -0.115 0.004 -0.008 0.071 0.005 0.096 0.083 -0.038 -0.053 0.084 0.033 0.202 0.257 0.010 0.416 0.180 0.007 0.005 -0.020 0.008 -0.006 0.020 -0.013 -0.000 0.001 0.019 -0.001 -0.001 0.019 -0.001 -0.000 0.042 -0.004 -0.003 0.009 -0.039 -0.020 0.010 0.041 0.018 0.016 0.117 -0.208 0.001 -0.173 -0.202 -0.053 -0.318 0.012 -0.051 0.330 -0.009 0.332 0.003 -0.015 -0.400 0.006 0.017 -0.091 -0.001 0.008 0.237 -0.000 -0.015 -0.003 -0.004 0.000 -0.407 0.000 0.018 0.067 0.001 -0.002 0.035 -0.112 0.196 0.019 0.175 0.210 0.121 0.003 -0.005 -0.009 0.017 -0.008 0.008 0.019 -0.006 -0.001 0.040 -0.018 -0.002 0.054 -0.057 -0.001 0.052 -0.031 -0.009 0.131 -0.124 -0.014 -0.062 -0.010 0.011 -0.062 -0.015 0.060 -0.122 0.338 -0.007 0.061 -0.010 -0.046 -0.342 -0.015 0.042 -0.346 -0.013 0.005 -0.189 -0.030 -0.012 -0.371 0.015 -0.006 0.070 -0.155 0.027 0.020 0.358 0.000 0.180 -0.041 0.008 0.053 0.124 -0.006 -0.022 -0.078 -0.026 -0.119 0.347 0.004 0.076 0.012 -0.003 -0.182 -0.051 0.010 0.030 0.054 0.005 -0.031 -0.055 0.000 0.002 -0.000 -0.033 0.002 0.000 -0.001 0.000 -0.001 0.043 0.006 -0.001 0.003 -0.057 -0.124 0.016 0.056 0.120 -0.002 0.149 -0.135 0.034 0.224 0.318 -0.030 -0.267 0.097 -0.037 0.259 -0.095 0.101 -0.007 -0.008 0.341 -0.009 -0.015 -0.090 0.003 0.000 -0.236 0.001 0.019 -0.001 0.002 -0.000 -0.203 0.001 0.011 0.130 0.000 -0.007 0.011 -0.154 0.150 0.004 -0.223 -0.321 0.389 -0.007 -0.023 -0.013 0.059 -0.029 0.009 0.058 -0.031 -0.003 0.020 -0.059 0.006 -0.111 0.121 0.004 0.079 0.085 -0.004 -0.147 -0.008 -0.016 -0.052 -0.040 0.011 -0.051 -0.038 0.064 -0.083 0.286 -0.064 0.030 -0.055 -0.111 -0.183 -0.022 0.103 -0.183 -0.032 -0.005 0.000 -0.177 0.002 0.412 0.034 0.005 -0.023 0.134 -0.018 -0.063 -0.386 -0.005 -0.018 -0.102 -0.009 0.144 -0.231 -0.004 -0.330 -0.082 -0.033 -0.086 0.298 0.058 0.027 -0.063 -0.009 -0.015 -0.208 -0.034 0.029 -0.006 0.032 0.028 -0.008 -0.003 0.054 -0.066 0.003 -0.046 0.059 -0.006 -0.057 -0.143 0.003 -0.070 0.091 -0.038 -0.035 0.031 0.040 -0.035 0.029 0.003 -0.049 0.175 0.032 -0.007 -0.043 0.023 -0.036 -0.020 -0.027 -0.037 -0.018 -0.008 0.046 -0.174 0.002 0.110 0.039 0.013 0.014 0.265 -0.006 -0.036 -0.127 0.000 -0.265 -0.021 0.024 -0.160 0.508 0.004 0.564 0.094 0.016 -0.048 0.174 -0.033 -0.007 -0.041 -0.011 0.038 -0.213 0.012 0.036 -0.019 0.013 -0.033 0.020 -0.065 0.001 0.001 -0.025 0.003 -0.000 -0.038 0.002 0.005 0.115 -0.011 -0.014 0.028 -0.049 0.006 0.025 0.042 -0.015 0.064 -0.131 0.368 0.004 -0.072 0.026 -0.037 -0.271 -0.018 -0.022 0.266 0.021 -0.248 0.007 0.007 0.039 -0.012 0.000 0.062 -0.002 0.011 0.055 0.004 0.004 0.602 -0.023 -0.031 -0.156 0.003 0.001 0.066 -0.005 -0.004 0.017 0.133 -0.373 -0.003 0.070 -0.032 -0.188 0.008 0.008 -0.018 -0.030 -0.037 0.017 -0.031 -0.036 -0.002 -0.020 0.038 -0.002 -0.092 0.038 -0.006 -0.040 -0.053 0.028 0.389 0.286 -0.017 0.085 0.071 0.029 0.087 0.064 -0.142 -0.064 0.039 -0.075 0.063 0.095 0.137 -0.041 -0.027 -0.130 -0.017 -0.014 -0.005 -0.145 0.051 -0.001 0.288 -0.065 -0.009 0.060 -0.286 -0.003 -0.098 -0.149 0.026 0.560 0.033 -0.005 -0.037 0.085 0.004 0.097 0.024 0.143 -0.050 -0.001 0.086 0.071 0.087 -0.010 -0.171 -0.043 -0.041 0.043 -0.015 -0.041 -0.046 0.019 0.104 -0.000 -0.004 0.186 -0.001 -0.009 0.127 -0.002 -0.007 -0.801 0.010 0.041 -0.107 -0.050 0.017 -0.108 0.056 -0.011 -0.014 0.035 0.144 -0.158 0.073 0.031 -0.074 -0.101 -0.065 -0.067 0.104 0.070 -0.107 -0.002 0.007 -0.012 0.004 -0.000 -0.067 0.001 -0.001 -0.033 -0.002 -0.001 -0.027 0.008 0.002 -0.134 -0.000 0.007 -0.047 0.002 0.003 -0.026 -0.038 -0.142 -0.149 -0.072 -0.012 -0.275 -0.002 0.015 -0.006 0.030 0.054 0.012 0.029 0.052 0.001 -0.033 0.021 0.003 -0.019 0.066 -0.002 -0.005 -0.053 -0.023 -0.339 -0.509 -0.014 -0.016 -0.067 0.008 -0.016 -0.066 0.060 0.076 -0.124 -0.076 -0.071 -0.117 -0.069 -0.096 0.042 0.068 -0.090 0.035 0.011 -0.020 0.253 0.006 0.073 0.089 -0.008 -0.036 -0.160 -0.007 0.040 -0.150 0.004 0.387 0.013 0.010 0.003 0.242 -0.002 0.092 -0.061 -0.071 0.074 -0.121 0.063 -0.074 -0.127 0.016 -0.006 0.345 -0.008 0.049 -0.038 0.003 0.050 -0.036 0.003 0.014 -0.063 -0.000 -0.007 0.006 -0.001 0.009 0.016 0.006 -0.134 0.281 0.002 -0.112 0.055 0.001 -0.128 0.047 0.331 -0.044 -0.075 0.300 -0.003 -0.018 0.205 -0.023 0.040 -0.169 -0.012 0.060 0.026 -0.245 0.393 -0.004 0.065 -0.043 -0.001 0.020 -0.020 -0.003 -0.011 0.016 0.006 0.035 -0.064 -0.006 -0.002 -0.004 0.000 0.003 0.029 -0.405 -0.048 -0.048 -0.272 -0.008 0.008 0.007 -0.301 0.102 0.000 -0.013 -0.022 0.001 0.011 0.024 0.086 -0.002 0.001 0.007 0.001 -0.001 -0.080 0.001 0.005 -0.027 -0.008 -0.023 0.003 0.088 0.116 -0.007 -0.075 -0.113 -0.510 0.013 0.057 -0.019 0.023 0.024 0.454 -0.075 -0.011 0.438 0.066 -0.027 0.089 0.023 -0.044 -0.003 -0.008 0.005 0.022 -0.003 0.001 -0.004 0.002 -0.000 0.072 -0.003 0.003 -0.116 0.001 0.007 -0.028 -0.001 -0.003 -0.465 -0.015 -0.002 0.008 -0.021 -0.030 0.145 0.029 -0.017 0.005 -0.019 0.017 0.001 0.017 -0.013 0.068 -0.000 -0.002 -0.057 -0.001 0.003 0.079 -0.002 -0.006 -0.053 0.015 -0.001 -0.008 0.120 -0.089 -0.003 -0.114 0.080 -0.352 0.020 0.079 0.428 0.035 -0.076 -0.403 0.014 -0.042 -0.343 -0.006 0.059 0.049 0.004 -0.009 -0.073 0.000 0.003 0.005 -0.000 -0.001 -0.082 0.000 0.003 0.115 0.004 -0.006 0.056 0.000 -0.004 0.011 0.001 0.002 -0.335 -0.015 -0.041 0.429 -0.045 0.044 0.025 0.006 -0.002 -0.014 -0.027 0.044 0.020 -0.024 0.044 0.002 0.037 -0.025 -0.000 -0.012 -0.004 -0.005 -0.021 -0.040 0.012 0.325 0.022 -0.039 0.016 -0.095 0.031 0.014 -0.106 0.243 -0.058 -0.065 -0.364 0.122 0.008 -0.258 0.060 -0.013 0.281 0.058 -0.040 0.018 -0.190 0.321 0.001 0.071 -0.011 0.001 0.086 0.033 0.001 -0.051 -0.019 -0.002 -0.230 -0.065 -0.003 -0.020 -0.024 -0.001 0.028 0.001 -0.275 -0.063 -0.040 0.342 0.121 -0.025 0.005 -0.251 0.035 -0.011 -0.007 -0.017 0.009 -0.006 -0.022 0.002 -0.005 0.025 -0.003 0.009 -0.012 0.008 0.029 0.034 -0.003 -0.079 -0.129 -0.053 0.026 0.037 0.056 0.022 0.043 0.117 -0.111 -0.060 -0.326 0.167 -0.090 0.454 -0.034 0.190 -0.487 -0.036 0.243 -0.007 0.065 -0.147 0.000 -0.029 0.049 0.000 0.025 0.017 -0.002 -0.035 0.006 0.003 -0.110 0.030 0.003 -0.028 0.011 -0.003 -0.007 -0.077 -0.126 -0.115 -0.050 0.341 0.163 -0.115 -0.001 0.075 -0.077 -0.007 -0.042 -0.027 0.001 -0.046 -0.028 -0.011 0.078 -0.128 -0.007 -0.001 0.001 -0.003 0.029 0.027 -0.046 -0.071 -0.113 0.008 0.059 0.036 -0.013 0.055 0.039 -0.349 0.131 0.127 -0.007 -0.001 0.005 0.160 -0.031 0.028 -0.116 -0.023 0.020 0.028 -0.210 0.549 -0.001 0.048 -0.009 0.005 -0.002 0.051 -0.001 0.002 -0.011 0.003 -0.233 0.107 -0.001 0.048 0.004 0.000 -0.035 -0.037 0.390 0.158 0.099 0.091 0.018 -0.010 -0.011 -0.278 0.223 -0.021 0.015 -0.003 -0.021 -0.009 0.012 -0.054 -0.007 0.014 -0.073 -0.000 0.003 -0.056 -0.002 -0.000 -0.449 0.013 0.025 -0.052 0.013 -0.011 -0.047 -0.021 0.006 0.264 -0.137 -0.078 0.452 -0.113 0.040 0.246 -0.027 0.119 0.260 0.031 -0.147 -0.001 0.018 -0.047 -0.008 -0.004 0.002 0.025 0.002 -0.005 -0.004 -0.001 0.001 -0.040 0.016 -0.009 -0.011 -0.005 -0.000 0.024 0.003 0.001 0.196 0.109 0.033 0.457 0.116 -0.083 -0.116 0.024 -0.013 0.011 -0.017 0.025 -0.008 -0.018 0.027 -0.002 0.004 -0.036 -0.003 0.071 -0.065 -0.001 -0.006 -0.022 0.024 -0.607 0.559 0.014 0.017 -0.018 -0.015 0.016 -0.017 -0.065 -0.003 0.007 -0.207 0.177 -0.098 -0.115 -0.009 -0.085 0.104 -0.010 -0.099 0.001 -0.001 -0.001 0.001 -0.043 0.021 -0.001 -0.077 -0.020 0.003 -0.078 0.054 0.006 0.202 0.098 0.002 0.064 0.027 0.005 -0.018 0.096 0.063 -0.001 0.002 0.203 0.179 -0.117 -0.021 -0.013 -0.033 -0.000 0.004 -0.004 0.000 -0.004 0.004 -0.003 -0.000 0.000 -0.000 -0.000 -0.000 -0.002 0.000 0.000 0.011 0.001 -0.001 0.004 -0.000 0.000 0.004 0.000 -0.001 -0.005 -0.000 -0.006 -0.001 0.022 -0.010 0.000 -0.000 0.018 -0.002 0.000 -0.017 0.057 0.000 -0.003 0.027 -0.000 -0.000 -0.007 0.000 0.000 -0.005 0.000 0.000 0.010 -0.000 -0.001 0.003 -0.000 -0.000 0.003 0.000 -0.000 -0.004 -0.000 0.006 0.000 -0.023 0.011 -0.996 0.001 0.050 0.011 -0.109 0.049 0.007 0.103 -0.052 0.031 0.001 0.002 -0.039 -0.001 0.003 0.018 0.000 -0.001 -0.058 -0.002 0.003 -0.014 0.013 -0.004 -0.012 -0.013 0.006 0.002 0.236 0.090 -0.020 -0.392 0.265 -0.016 0.019 -0.113 -0.004 -0.015 0.120 -0.002 -0.000 -0.000 0.071 -0.001 -0.007 -0.035 -0.002 0.001 0.075 0.003 -0.003 -0.023 0.001 -0.019 -0.016 -0.005 -0.000 -0.017 0.001 0.002 -0.007 -0.212 -0.078 -0.052 0.409 -0.270 -0.585 -0.001 0.024 -0.011 -0.066 -0.046 0.006 -0.074 -0.039 0.005 0.026 0.117 0.002 -0.001 0.001 -0.002 0.004 -0.010 0.004 -0.095 0.031 0.013 0.009 0.006 -0.011 0.010 0.007 0.032 0.310 0.148 0.001 0.109 -0.057 -0.015 0.049 0.174 0.033 0.049 0.153 0.001 -0.020 0.025 -0.003 -0.010 -0.004 -0.000 -0.074 -0.022 -0.003 0.018 0.006 -0.034 0.038 -0.754 -0.000 -0.166 -0.031 0.004 0.025 0.073 -0.020 0.320 0.150 -0.000 0.075 -0.032 0.022 -0.059 -0.138 0.014 0.063 0.123 0.002 -0.064 -0.124 -0.038 0.000 0.004 -0.005 -0.000 0.000 0.043 -0.000 -0.002 -0.008 -0.002 0.002 -0.012 -0.009 -0.015 -0.009 0.009 0.016 -0.071 -0.400 -0.205 -0.019 -0.065 0.087 0.014 -0.030 -0.458 0.064 0.033 0.459 0.070 0.000 -0.003 0.020 -0.000 -0.001 0.050 0.000 -0.003 0.015 0.001 -0.001 0.008 0.000 -0.012 -0.064 -0.001 0.003 -0.059 0.000 0.004 -0.054 0.401 0.209 -0.028 0.067 -0.086 -0.274 -0.001 0.011 -0.020 0.080 -0.082 0.012 0.084 -0.085 0.001 0.023 0.010 -0.004 0.056 -0.063 -0.001 -0.014 -0.028 0.004 -0.114 0.098 0.030 0.001 0.000 -0.027 -0.001 0.004 -0.033 -0.086 -0.005 -0.215 -0.441 0.339 -0.056 -0.000 0.250 0.081 0.000 0.248 0.001 -0.013 0.052 0.009 0.006 0.182 -0.001 -0.071 -0.011 0.001 -0.142 0.000 -0.006 0.013 -0.115 0.001 0.073 0.020 0.004 -0.020 0.085 0.033 -0.097 -0.012 0.246 -0.428 0.307 0.007 -0.049 -0.019 -0.008 0.056 0.076 0.023 0.057 0.075 0.003 0.070 0.058 -0.000 0.002 -0.014 0.003 0.050 0.042 -0.002 -0.041 -0.003 0.029 -0.001 -0.006 -0.047 -0.001 -0.003 -0.148 -0.287 -0.106 -0.048 -0.086 0.038 0.123 -0.025 -0.383 -0.176 -0.028 -0.401 0.006 -0.045 0.111 0.004 0.002 0.072 -0.000 -0.204 -0.033 0.001 0.011 0.002 -0.021 -0.059 -0.440 -0.003 -0.299 -0.055 -0.002 0.035 -0.069 0.128 -0.266 -0.109 0.039 -0.065 0.019 0.000 -0.105 -0.096 0.100 0.015 -0.029 0.094 -0.016 0.013 0.006 -0.001 -0.002 0.016 -0.001 0.001 0.004 -0.002 -0.002 -0.051 0.002 0.002 -0.254 -0.003 0.017 -0.232 0.003 0.007 -0.159 -0.318 -0.127 -0.130 -0.214 0.156 -0.151 0.021 0.437 -0.171 -0.019 -0.368 0.021 0.001 -0.003 0.012 -0.001 -0.006 0.026 0.005 -0.000 0.024 0.003 -0.001 0.015 0.001 0.009 0.033 0.013 0.001 0.034 -0.002 0.003 -0.147 0.315 0.138 -0.159 0.228 -0.150 0.078 0.002 -0.003 -0.086 -0.026 0.013 0.093 -0.027 0.005 -0.001 -0.053 -0.020 -0.001 0.020 -0.017 0.002 0.014 0.029 -0.001 -0.009 0.013 0.242 0.003 -0.015 -0.255 0.003 0.009 0.202 0.339 0.119 -0.135 -0.178 0.137 0.136 -0.017 -0.316 -0.179 -0.019 -0.324 -0.003 0.029 -0.071 0.003 0.009 0.056 0.002 0.166 0.028 0.001 -0.081 -0.006 0.008 0.034 0.152 -0.001 -0.087 -0.017 -0.003 0.025 -0.089 -0.203 0.363 0.147 0.138 -0.162 0.113 0.008 0.073 0.125 0.007 -0.001 -0.002 -0.007 -0.001 -0.001 -0.001 -0.019 -0.028 -0.001 -0.021 -0.018 -0.004 0.155 -0.109 -0.003 0.010 -0.074 -0.060 -0.000 0.004 0.057 -0.000 -0.002 0.009 0.013 0.007 0.003 0.001 -0.001 0.004 -0.019 0.018 -0.001 -0.019 0.020 -0.000 0.005 -0.003 0.006 0.032 0.127 0.001 0.103 0.019 0.000 0.052 0.006 0.008 0.024 0.173 -0.005 -0.581 -0.059 0.030 -0.297 0.671 -0.008 0.013 0.007 -0.004 0.000 -0.001 0.006 0.015 0.075 -0.000 0.005 0.001 0.000 0.005 0.001 0.000 0.009 0.007 0.006 0.155 0.145 -0.001 0.023 -0.014 -0.004 -0.003 -0.086 0.004 0.000 0.000 -0.003 -0.000 0.001 -0.009 -0.015 -0.009 -0.000 -0.028 -0.007 0.007 -0.004 -0.003 -0.007 -0.004 -0.002 0.000 -0.014 -0.007 -0.030 -0.165 -0.644 -0.000 -0.051 -0.011 -0.003 -0.677 -0.121 -0.000 -0.005 -0.002 -0.001 -0.088 -0.005 0.004 -0.042 0.098 0.008 -0.015 -0.009 -0.001 -0.029 -0.007 -0.016 0.013 -0.071 -0.023 0.009 0.012 0.016 0.009 0.011 0.001 -0.077 0.005 -0.000 0.021 -0.021 -0.000 -0.014 -0.012 -0.008 -0.025 -0.032 0.220 0.001 -0.013 -0.162 0.001 0.006 -0.103 -0.127 -0.040 0.056 0.061 -0.050 -0.005 0.002 0.035 0.002 0.001 0.019 0.001 -0.016 0.026 0.007 0.031 0.155 0.003 0.536 0.087 0.000 -0.194 -0.017 -0.010 -0.027 -0.198 0.001 0.131 0.017 0.004 -0.028 0.086 0.094 -0.115 -0.044 -0.068 0.072 -0.052 0.036 0.094 0.636 -0.016 -0.022 0.003 0.012 -0.022 0.002 -0.000 0.066 -0.005 -0.003 0.048 -0.066 0.001 0.004 0.008 -0.007 0.147 -0.070 0.152 0.000 -0.008 -0.118 0.000 0.005 0.031 0.010 -0.002 0.122 0.109 -0.083 -0.033 0.007 0.067 0.035 0.007 0.052 -0.002 -0.006 -0.040 0.025 0.115 0.522 -0.002 -0.410 -0.063 0.000 -0.506 -0.045 0.006 0.005 0.126 -0.001 -0.062 -0.012 -0.003 0.020 -0.060 -0.035 0.021 0.006 -0.135 0.118 -0.077 0.019 0.061 0.306 -0.088 0.007 -0.013 -0.057 0.001 -0.009 0.011 -0.003 -0.012 0.013 -0.010 0.013 0.013 0.034 0.033 -0.098 -0.030 0.053 0.662 0.005 -0.039 0.391 -0.003 -0.014 -0.081 -0.168 -0.059 -0.055 -0.087 0.066 -0.124 0.008 0.265 0.019 -0.003 -0.032 -0.001 0.002 0.008 -0.005 -0.020 -0.096 0.004 0.016 0.002 0.004 0.097 0.007 -0.002 0.035 0.078 -0.001 -0.303 -0.042 -0.006 0.082 -0.226 -0.036 0.089 0.039 -0.051 0.111 -0.074 0.050 -0.030 -0.164 -0.019 -0.005 0.021 -0.067 -0.008 0.027 0.008 0.016 0.020 0.007 0.006 -0.012 0.004 -0.055 -0.061 -0.063 0.049 -0.075 0.097 0.001 -0.005 0.547 -0.005 -0.020 0.010 -0.004 -0.009 -0.036 -0.091 0.064 0.095 -0.002 -0.105 -0.186 -0.009 -0.270 -0.001 0.001 -0.013 0.004 0.020 0.092 0.002 -0.102 -0.017 0.002 -0.082 -0.006 -0.008 -0.057 -0.106 0.006 0.509 0.071 0.021 -0.145 0.394 -0.079 0.154 0.056 -0.027 0.030 -0.023 0.039 0.015 0.059 0.046 -0.002 -0.004 -0.050 -0.002 0.000 -0.000 -0.029 -0.010 -0.001 0.023 -0.022 0.002 0.013 0.038 -0.001 -0.021 0.032 -0.271 -0.002 0.016 0.304 -0.003 -0.011 0.003 0.048 0.023 0.003 -0.039 0.029 -0.016 -0.000 -0.037 0.009 -0.001 -0.045 -0.001 -0.015 -0.014 0.005 0.024 0.103 0.001 0.165 0.030 -0.000 -0.140 -0.014 -0.001 0.021 -0.012 -0.002 -0.158 -0.029 -0.008 0.072 -0.186 -0.004 0.055 0.026 -0.004 -0.033 0.025 0.042 0.148 0.813 -0.006 0.001 -0.001 0.006 0.001 -0.002 -0.000 0.016 -0.001 0.000 -0.010 0.005 -0.000 0.000 -0.005 0.001 0.004 0.013 0.028 0.000 -0.002 -0.028 0.000 0.001 0.004 -0.006 0.000 -0.009 0.001 0.002 0.002 -0.000 0.007 -0.001 0.000 0.007 -0.002 -0.023 -0.037 -0.002 -0.005 -0.051 -0.000 -0.055 -0.006 0.000 0.043 0.004 -0.000 -0.009 -0.004 0.000 0.010 0.003 0.001 -0.008 0.018 -0.004 -0.006 0.001 0.009 0.001 0.001 0.049 0.182 0.976 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.001 -0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 0.062 -0.012 -0.000 -0.002 -0.002 0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.009 -0.978 0.197</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="60"
                            units="nonsi:cm-1">50.315946 65.070296 78.943361 83.479630 105.947271 109.595783 109.700123 110.473943 118.266072 141.704613 150.933846 166.101951 167.041110 168.983587 174.563407 179.846789 189.094454 189.565770 194.036758 199.354648 209.466289 212.871328 214.498106 221.732636 222.687508 238.831470 254.453231 269.148954 273.943956 300.694543 306.279921 326.565156 332.174824 338.643551 350.294274 412.501362 422.060816 428.995848 431.030305 450.900506 477.622877 480.958900 571.069804 591.885324 607.371596 613.720893 623.577129 649.838704 680.459340 685.364060 709.190744 740.839043 751.405718 795.922539 801.009128 804.606378 805.887687 821.734801 884.256114 3409.820802</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="60"
                            units="nonsi2:1e-40.esu2.cm2">225.633695 3.051060 309.561855 68.394815 1074.701897 417.908895 138.102151 209.573718 16.676947 230.193861 233.848108 3.148119 396.394469 10.475031 128.971409 14.721437 392.878808 899.119287 268.095489 1669.482201 354.842213 40.650500 553.336655 2393.997615 198.914284 972.072093 39.954114 304.442185 10.296703 515.357609 650.152939 989.667080 2730.786281 14199.922809 427.139782 1458.524161 91.151526 1042.968376 567.838950 398.557435 1942.043107 4807.648604 2311.376831 986.423869 98.545812 692.645247 58.742340 14201.458835 14337.949027 13314.650245 789.627850 4213.737002 5079.360185 734.692194 1274.717603 1972.778708 875.207464 219.878381 877.331794 738.177579</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="60"
                            units="nonsi2:km.mole-1">2.845691 0.049764 6.125494 1.431139 28.540124 11.480308 3.797394 5.803296 0.494373 8.176281 8.847052 0.131070 16.596978 0.443688 5.643191 0.663638 18.621535 42.722367 13.039219 83.423082 18.630628 2.169008 29.750274 133.055062 11.102989 58.192645 2.548282 20.538825 0.707030 38.842959 49.912822 81.009703 227.369652 1205.332489 37.504306 150.805467 9.643108 112.150780 61.349504 45.045323 232.499518 579.587156 330.855244 146.345447 15.002745 106.551566 9.181624 2313.218215 2445.497831 2287.331755 140.366537 782.472995 956.668724 146.573109 255.934904 397.868827 176.792405 45.288953 194.455401 630.914453</array>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">11084.5082 12830.5617 13704.3467</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">45.608</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">35.920</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">94.772</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">176.301</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">51.537</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">53.315</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">87.434</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">93.396</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Nb"
                        id="a1"
                        x3="2.477649"
                        y3="0.034351"
                        z3="-0.146928"/>
                  <atom elementType="Nb"
                        id="a2"
                        x3="-2.522371"
                        y3="0.037628"
                        z3="0.083589"/>
                  <atom elementType="Nb"
                        id="a3"
                        x3="-0.048465"
                        y3="-2.119934"
                        z3="-0.63612"/>
                  <atom elementType="Nb"
                        id="a4"
                        x3="-0.080385"
                        y3="1.839855"
                        z3="-1.436281"/>
                  <atom elementType="Nb"
                        id="a5"
                        x3="0.081962"
                        y3="0.134187"
                        z3="2.224115"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.017199"
                        y3="0.241946"
                        z3="-0.109713"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.290365"
                        y3="0.05129"
                        z3="-0.257524"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.336175"
                        y3="0.055259"
                        z3="0.147621"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.9909"
                        y3="-1.68696"
                        z3="-0.827983"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.108892"
                        y3="1.588838"
                        z3="-0.99867"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.11991"
                        y3="0.067964"
                        z3="1.728398"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.988752"
                        y3="0.076068"
                        z3="1.916993"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.147329"
                        y3="-1.514804"
                        z3="-2.645089"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-0.163821"
                        y3="1.397946"
                        z3="-3.209429"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.058223"
                        y3="-3.910276"
                        z3="-0.927236"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.075864"
                        y3="3.655226"
                        z3="-1.216623"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.042197"
                        y3="-1.962613"
                        z3="1.257293"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.100612"
                        y3="1.943935"
                        z3="2.463206"/>
                  <atom elementType="O"
                        id="a19"
                        x3="0.158029"
                        y3="-0.551356"
                        z3="3.917556"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-2.09692"
                        y3="-1.685894"
                        z3="-0.6306"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.976498"
                        y3="1.592494"
                        z3="-1.184479"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.156501"
                        y3="-0.546371"
                        z3="-2.839089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="HNb5O16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">720.5223000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/5Nb.H2O.15O/h;;;;;1H2;;;;;;;;;;;;;;;/q;;;;+1;;;;;;;;;;;;;;;;/p-1/rHNb5O16/c6-1-14-3(8,9)16-2(7)17-4(10,11,15-1)21-5(12,13,18-1,19-2)20-3/h8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;2;4;5;3;13;6;7;8;9;10;11;12;14;15;16;17;18;19;20;21/rA:22nNbNbNbNbNbOO1O1OOOOOO1O1O1OO1O1OOH/rB:;;;;s4s5;s1;s2;s1s3;s2s4;s1s5;s2s5;s3;s4;s3;s4;s3s5;s5;s5;s2s3;s1s4;s13;/rC:2.4776,.0344,-.1469;-2.5224,.0376,.0836;-.0485,-2.1199,-.6361;-.0804,1.8399,-1.4363;.082,.1342,2.2241;-.0172,.2419,-.1097;4.2904,.0513,-.2575;-4.3362,.0553,.1476;1.9909,-1.687,-.828;-2.1089,1.5888,-.9987;2.1199,.068,1.7284;-1.9888,.0761,1.917;-.1473,-1.5148,-2.6451;-.1638,1.3979,-3.2094;-.0582,-3.9103,-.9272;-.0759,3.6552,-1.2166;.0422,-1.9626,1.2573;.1006,1.9439,2.4632;.158,-.5514,3.9176;-2.0969,-1.6859,-.6306;1.9765,1.5925,-1.1845;-.1565,-.5464,-2.8391;/R:/0/N:1,2,3,4,5,7,8,13,15,14,16,18,19,9,21,20,10,11,12,17,6/E:(1,2)(6,7)(10,11)(12,13)(14,16)(15,17)(18,19)/CRV:1.4,2.4,5.6,6.1,7.1,9.1,10.1,11.1,12.1,13.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-5.246 -5.212 -5.061 -5.046 -4.981 -4.970 -4.898 -4.762 -4.715 -4.565 -0.840 -0.538 -0.388 -0.383 -0.338 -0.254 -0.204 -0.123 0.024 0.101</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000028341</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00016218171405</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00006939141596</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">2.0140 2.0151 1.9769 1.9169 1.8938 -1.1939 -0.9592 -0.9587 -1.0337 -1.0523 -1.0404 -1.0411 -0.9051 -0.9755 -0.9484 -0.9747 -0.9930 -0.9516 -0.9704 -1.0340 -1.0526 0.2678</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="22">1.9315 1.9309 2.0068 2.0192 2.0384 1.9242 1.9469 1.9473 1.9370 1.9342 1.9380 1.9381 1.8618 1.9467 1.9450 1.9434 1.9361 1.9426 1.9411 1.9370 1.9341 0.5839</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="22">6.1655 6.1658 6.1336 6.1564 6.1482 5.2466 4.9901 4.9890 5.0721 5.0948 5.0778 5.0784 5.0203 5.0054 4.9813 5.0105 5.0369 4.9881 5.0087 5.0724 5.0952 0.1483</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="22">2.8890 2.8881 2.8827 2.9076 2.9196 0.0231 0.0222 0.0224 0.0246 0.0233 0.0246 0.0247 0.0229 0.0234 0.0221 0.0208 0.0200 0.0209 0.0206 0.0246 0.0233 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="22">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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="22">Nb Nb Nb Nb Nb O O O O O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="22">2.903350 2.902667 2.973549 2.923314 2.952522 -1.456275 -1.272915 -1.272010 -1.345124 -1.363536 -1.347362 -1.347912 -0.871344 -1.201413 -1.258659 -1.294424 -1.327498 -1.274357 -1.289128 -1.345284 -1.363812 -0.024349</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="22">2.220538 2.220749 2.288589 2.212352 2.275587 -0.938466 -1.086542 -1.084827 -1.108531 -1.141760 -1.115731 -1.114572 -1.054864 -1.053480 -1.060125 -1.120202 -1.140802 -1.114275 -1.115387 -1.109454 -1.141666 0.282870</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="22">2.266079 2.266452 2.343496 2.269047 2.356982 -0.959724 -1.043943 -1.041939 -1.169364 -1.207167 -1.162585 -1.164357 -1.058513 -1.079146 -1.021015 -1.089374 -1.238861 -1.146065 -1.067414 -1.169771 -1.207907 0.325089</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.34724177 -0.00947034 -1.34446510</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.38861547</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.24555330 0.28265925 0.59376456 2.43317975 5.06158467 3.81237354</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-110.9282</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">186.2860</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-54.4376</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-171.2067</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-54.4279</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-204.7143</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 20:06:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 20:06:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 20:06:58  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 20:06:58  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Niobium (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 20:06:59  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb16-2021 20:06:59  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">Feb16-2021 20:07:01  Nodes: 2  Procs: 56</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-6</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.42263228</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.49765384</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.50232456</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.50546061</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.50647140</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.50726232</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.50786519</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.50845815</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.50912791</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51063801</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51109832</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51172089</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51207792</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51268552</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51283527</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51294955</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51337828</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51354682</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51409084</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51465762</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51591792</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51700011</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51801957</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51863324</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51899372</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51966684</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.51988471</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52008329</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52069142</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52124542</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52163208</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52206164</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52237830</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52266933</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52277838</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52284605</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52292099</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52301130</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52307112</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52309530</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52311379</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-7.52311255</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
